Optimization and normal modes#

In this section we will see how to visualize geometry optimization trajectories, as well as molecular vibration modes using py3Dmol.

Geometry optimization#

import veloxchem as vlx
import py3Dmol as p3d
from matplotlib import pyplot as plt
import numpy as np
import ipywidgets
from veloxchem.veloxchemlib import bohr_in_angstroms
import h5py
* Warning * Environment variable OMP_NUM_THREADS not set.
* Warning * Setting OMP_NUM_THREADS to 8.
* Warning * Setting MKL_THREADING_LAYER to "GNU".

Let’s assume we have run the geometry optimization and saved all the steps in xyz format in a file. To animate the optimization trajectory we first need a routine which reads the configurations from file.

def read_xyz_file(file_name):
    """Reads all the configurations from an xyz geometry optimization file."""
    xyz_file = open(file_name, "r")
    data = xyz_file.read()
    xyz_file.close()
    
    xyz_file = open(file_name, "r")
    i = 0
    steps = []
    energies = []
    for line in xyz_file:
        if "Energy" in line:
            steps.append(i)
            i += 1
            parts = line.split()
            energy = float(parts[-1])
            energies.append(energy)
    xyz_file.close()
    
    return data, steps, energies

Using this routine, we can plot the energies during optimization, as well as animate the trajectory.

xyz_file_name = '../../data/md/kahweol_optim.xyz'
xyz_data, steps, energies = read_xyz_file(xyz_file_name)

# Plot the energies
plt.figure(figsize=(7,4))
plt.plot(steps, energies,'o--')
plt.xlabel('Iteration')
plt.ylabel('Energy (H)')
plt.title("Kahweol XTB optimization")
plt.tight_layout(); plt.show()

# and animate the optimization
viewer = p3d.view(width=600, height=300)
viewer.addModelsAsFrames(xyz_data)
viewer.animate({"loop": "forward"})
# visualize with the stick option - can also consider spheres and more
viewer.setStyle({"stick": {}})
viewer.show()
../../_images/opt_vib_vis_5_0.png

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
jupyter labextension install jupyterlab_3dmol

If instead we would like to see each configuration individually, we can create an interactive widget with a slider. As in the previous section, we need a routine which reads an individual configuration at a time and returns the corresponding py3Dmol viewer.

def read_xyz_index(file_name, index=0):
    """Reads one configuration defined by its index from the xyz optimization file."""
    xyz_file = open(file_name, "r")
    current_index = 0
    data = ""

    # Read the number of atoms from the first line
    line = xyz_file.readline()
    natm = line.split()[0]
    data += line
    for line in xyz_file:
        if index == current_index:
            data += line
            if 'Energy' in line:
                parts = line.split()
                energy = float(parts[-1])
        if natm in line:
            parts = line.split()
            if len(parts) == 1:
                if index == current_index:
                    break
                current_index += 1
    xyz_file.close()
    return data, energy


def return_viewer(file_name, step=0):
    xyz_data_i, energy_i = read_xyz_index(file_name, step)
    
    # Uncomment if you would also like to see the energy plot
    # or comment out if you would like to skip this.
    plt.figure(figsize=(7,4))
    plt.plot(steps, energies, 'o--')
    plt.plot(step, energy_i, 'o', markersize=15)
    plt.xlabel('Iteration')
    plt.ylabel('Energy (H)')
    plt.title("Kahweol XTB optimization")
    plt.tight_layout(); plt.show()
    
    viewer = p3d.view(width=600, height=300)
    viewer.addModel(xyz_data_i)
    viewer.setStyle({"stick": {}})
    viewer.show()

Note that we show only a static image below.

total_steps = steps[-1] # number of configurations in the trajectory file
ipywidgets.interact(return_viewer, file_name=xyz_file_name,
                    step=ipywidgets.IntSlider(min=0, max=total_steps, step=1))
../../_images/kahweol_slider.png

Vibrational normal modes#

Now let’s see how to animate and visualize vibrational normal modes. For this, we will need to determine the molecular Hessian and perform a vibrational analysis. Let’s assume we have already carried out the Hessian calculation and we saved the result in a h5 checkpoint file. We will then start by reading the Hessian from file.

xtb_hessian_drv = vlx.XTBHessianDriver(None) # Let's create a

fname = '../../data/md/kahweol_xtb_hessian.h5'
hf = h5py.File(fname, "r")
xtb_hessian_drv.hessian = np.array(hf.get('kahweol_hessian')) 
xtb_hessian_drv.dipole_gradient = np.array(hf.get('kahweol_dipolegrad'))
hf.close()

In order to perform a vibrational analysis we need a Molecule object which stores the optimized geometry. To create the Molecule object we will read the last geometry from the xyz file we used in the previous subsection.

# read the last configuration from file
kahweol_xyz, opt_energy = read_xyz_index(file_name=xyz_file_name, index=total_steps)
# create the Mlecul object
xtb_opt_kahweol = vlx.Molecule.from_xyz_string(kahweol_xyz)
# perform vibrational analysis -- diagonalize Hessian, extract frequencies and normal modes
# and calculate IR intensities.
xtb_hessian_drv.vibrational_analysis(xtb_opt_kahweol)
                                                   Vibrational Analysis                                                   
                                                  ======================                                                  
                                                                                                                          
                 Harmonic frequencies (in cm**-1), force constants (in mdyne/A), reduced masses (in amu),                 
                                                IR intensities (in km/mol),                                               
                                         and Cartesian normal mode displacements.                                         
                                                                                                                          
                                                                                                                          
  Index:                        1                              2                              3               
  Frequency:                  44.70                          50.41                          80.30             
  Force constant:            0.0057                         0.0076                         0.0138             
  Reduced mass:              4.8492                         5.0821                         3.6277             
  IR intensity:              1.4671                         1.2169                         0.3427             
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O              0.0063    0.0451   -0.0009  | -0.0689   -0.0036   -0.0791  |  0.0917   -0.0902    0.0476  |
  2 O             -0.2048   -0.2562   -0.2333  |  0.1585    0.2385   -0.0947  |  0.0163   -0.0262    0.1117  |
  3 O              0.0412   -0.0481   -0.1021  |  0.0114    0.0385   -0.1321  |  0.0282   -0.0635    0.0216  |
  4 C              0.0021    0.0344    0.0575  | -0.0025   -0.0478    0.0750  |  0.0042    0.0459   -0.0139  |
  5 C              0.0149    0.0289    0.0616  | -0.0142   -0.0400    0.0745  |  0.0149    0.0351   -0.0347  |
  6 C             -0.0208    0.0510    0.0213  | -0.0658   -0.0388   -0.0108  | -0.0161    0.0664   -0.0569  |
  7 C             -0.0289    0.0420    0.0461  | -0.0615   -0.0290    0.0518  |  0.0085    0.1001   -0.0088  |
  8 C              0.0209    0.0453    0.0309  |  0.0303   -0.0857    0.0260  |  0.0084    0.0171   -0.0232  |
  9 C              0.0165    0.0166    0.0615  | -0.0179   -0.0170    0.0800  | -0.0033    0.0317    0.0257  |
  10 C             0.0031    0.0485    0.0058  | -0.0066   -0.0375   -0.0454  | -0.0075   -0.0383   -0.0177  |
  11 C            -0.0080    0.0214    0.0764  |  0.0225   -0.0455    0.1243  | -0.0080    0.0288    0.0192  |
  12 C             0.0153    0.0333    0.0500  | -0.0195   -0.0371    0.0531  | -0.0176    0.0368   -0.1200  |
  13 C             0.0074    0.0404    0.0439  | -0.0746   -0.0353    0.0092  | -0.0622    0.0823   -0.1463  |
  14 C            -0.0031    0.0111    0.0423  | -0.0031   -0.0023    0.0645  | -0.0086    0.0289    0.0190  |
  15 C            -0.0029    0.0194    0.0648  |  0.0293   -0.0049    0.1062  | -0.0101    0.0289    0.0182  |
  16 C             0.0230    0.0019    0.0624  | -0.0273   -0.0333    0.0822  | -0.0452    0.0018    0.0345  |
  17 C             0.0034    0.0293   -0.0343  |  0.0788   -0.0113   -0.1195  | -0.0986   -0.1293   -0.0183  |
  18 C             0.0218    0.0199    0.0746  | -0.0497    0.0096    0.0952  |  0.0344    0.0449    0.0935  |
  19 C             0.0134   -0.0115   -0.0143  |  0.0144    0.0191   -0.0103  | -0.0037   -0.0071    0.0063  |
  20 C             0.0215    0.0032    0.0387  | -0.0527    0.0329    0.0501  |  0.0374    0.0299    0.1408  |
  21 C             0.0238   -0.0176   -0.0195  | -0.0140    0.0314   -0.0209  |  0.0168   -0.0076    0.0794  |
  22 C             0.0253   -0.0408   -0.1014  |  0.0621    0.0179   -0.1252  | -0.0057   -0.0683   -0.1121  |
  23 C             0.0422   -0.0622   -0.1515  |  0.0580    0.0294   -0.1948  |  0.0143   -0.1004   -0.0961  |
  24 H             0.0200    0.0270    0.0622  | -0.0044   -0.0488    0.0756  |  0.0626    0.0027   -0.0293  |
  25 H            -0.0407    0.0554    0.0061  | -0.1058   -0.0399   -0.0418  | -0.0091    0.1033   -0.0493  |
  26 H            -0.0427    0.0374    0.0607  | -0.0950   -0.0098    0.0772  |  0.0016    0.1597   -0.0239  |
  27 H            -0.0395    0.0451    0.0394  | -0.0614   -0.0290    0.0526  |  0.0339    0.0998    0.0434  |
  28 H             0.0461    0.0491    0.0357  |  0.0669   -0.1319   -0.0022  | -0.0093    0.0373   -0.0107  |
  29 H             0.0203    0.0483    0.0209  |  0.0399   -0.1007    0.0694  |  0.0447    0.0153   -0.0446  |
  30 H            -0.0134    0.0015    0.0765  |  0.0164   -0.0865    0.1252  | -0.0065    0.0023    0.0205  |
  31 H            -0.0153    0.0314    0.0938  |  0.0385   -0.0417    0.1622  | -0.0198    0.0422    0.0392  |
  32 H             0.0180    0.0270    0.0461  |  0.0275   -0.0162    0.0270  |  0.0087   -0.0147   -0.1519  |
  33 H             0.0148    0.0335    0.0496  | -0.0204   -0.0459    0.0941  | -0.0401    0.0563   -0.1382  |
  34 H             0.0095    0.0139    0.0474  | -0.1181   -0.0226    0.0327  | -0.1077    0.1741   -0.1354  |
  35 H             0.0288    0.0641    0.0538  | -0.0814   -0.0457   -0.0367  | -0.0904    0.0467   -0.2345  |
  36 H            -0.0395    0.0091    0.0427  | -0.0496   -0.0163    0.0653  | -0.0148    0.0324    0.0187  |
  37 H             0.0081    0.0318    0.0657  |  0.0459    0.0180    0.1076  | -0.0089    0.0260    0.0182  |
  38 H            -0.0113    0.0127    0.0680  |  0.0390   -0.0018    0.1172  | -0.0101    0.0294    0.0170  |
  39 H             0.0346   -0.0591    0.0653  | -0.0234   -0.0629    0.0913  | -0.0665    0.0926    0.0495  |
  40 H             0.0704    0.0355    0.0623  | -0.0097   -0.0207    0.0832  | -0.1302   -0.0614    0.0473  |
  41 H            -0.0310    0.0191    0.0577  | -0.0586   -0.0285    0.0716  |  0.0365   -0.0425    0.0135  |
  42 H             0.2599    0.1413   -0.1615  | -0.0213   -0.1040   -0.0496  | -0.2353   -0.2530    0.0761  |
  43 H            -0.0963    0.1244    0.2222  |  0.1865   -0.0944   -0.2746  | -0.1112   -0.1529   -0.2102  |
  44 H             0.0257    0.0411    0.1171  | -0.0704    0.0150    0.1425  |  0.0595    0.0749    0.1219  |
  45 H            -0.0313    0.0642   -0.0275  | -0.1184    0.0246   -0.1163  |  0.1378   -0.1233    0.0828  |
  46 H             0.0203    0.0076    0.0468  | -0.0816    0.0542    0.0574  |  0.0578    0.0439    0.2003  |
  47 H             0.0227   -0.0459   -0.1247  |  0.0958    0.0087   -0.1535  | -0.0192   -0.0868   -0.1978  |
  48 H            -0.0690   -0.3611   -0.4350  |  0.0323    0.3299    0.0127  |  0.0146   -0.0121    0.2828  |
  49 H             0.0557   -0.0872   -0.2202  |  0.0847    0.0322   -0.2865  |  0.0206   -0.1474   -0.1578  |
                                                                                                                          
  Index:                        4                              5                              6               
  Frequency:                  92.91                         134.99                         147.49             
  Force constant:            0.0228                         0.0297                         0.0474             
  Reduced mass:              4.4742                         2.7642                         3.6984             
  IR intensity:              0.5238                         1.4209                         1.2810             
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O             -0.0616    0.0844    0.1625  | -0.0561    0.0708   -0.0248  | -0.0090    0.0630   -0.0205  |
  2 O             -0.0188    0.0316   -0.1284  | -0.0102   -0.0323    0.0900  | -0.0379   -0.0387    0.0880  |
  3 O             -0.0465    0.0751    0.1712  |  0.0035    0.0266    0.0317  |  0.0061    0.0738   -0.1196  |
  4 C             -0.0045   -0.0403    0.0337  | -0.0079   -0.0469   -0.0397  | -0.0177   -0.0171   -0.0215  |
  5 C             -0.0065   -0.0554   -0.0399  |  0.0015   -0.0519   -0.0579  |  0.0300   -0.0520   -0.0073  |
  6 C              0.0408    0.0539    0.0320  |  0.0327   -0.0116   -0.0174  |  0.0045    0.0645   -0.0469  |
  7 C              0.0258    0.0310    0.0489  | -0.0212   -0.0693   -0.0459  | -0.0254    0.0306   -0.0232  |
  8 C             -0.0351   -0.0904    0.0832  | -0.0225   -0.0245   -0.0272  | -0.0153    0.0431   -0.0383  |
  9 C             -0.0032   -0.0528   -0.0555  | -0.0177   -0.0048   -0.0182  | -0.0001   -0.0854    0.0695  |
  10 C            -0.0020    0.0175    0.0698  |  0.0009    0.0346   -0.0161  | -0.0084    0.0601   -0.0334  |
  11 C            -0.0120   -0.0434    0.0114  |  0.0211   -0.0387    0.0067  | -0.0221   -0.0278   -0.0161  |
  12 C             0.0201   -0.0270   -0.0757  | -0.0163   -0.0604   -0.1086  |  0.0441   -0.0201   -0.0879  |
  13 C             0.0494    0.0433   -0.0437  |  0.0927   -0.0372   -0.0254  |  0.0282    0.0503   -0.0929  |
  14 C             0.0194   -0.0181   -0.1242  |  0.0090   -0.0137    0.0586  |  0.0296   -0.0642    0.0526  |
  15 C             0.0547   -0.0412   -0.1254  | -0.0157    0.0086    0.0911  | -0.0072   -0.0760   -0.0166  |
  16 C             0.0073   -0.1492   -0.0390  | -0.0659    0.1000   -0.0332  | -0.0270   -0.1882    0.0890  |
  17 C             0.0480    0.0087   -0.0207  |  0.0075    0.0980    0.0646  | -0.0487    0.0676    0.0299  |
  18 C            -0.0305    0.0039    0.0209  | -0.0099   -0.0126   -0.0191  | -0.0460   -0.0431    0.1043  |
  19 C             0.0128    0.0035   -0.0987  |  0.0113    0.0049    0.0530  |  0.0347   -0.0123    0.0659  |
  20 C            -0.0313    0.0626    0.1218  | -0.0089    0.0202    0.0880  | -0.0545   -0.0257   -0.0172  |
  21 C            -0.0280    0.0509    0.0874  | -0.0125    0.0261    0.1028  | -0.0078   -0.0060   -0.0597  |
  22 C             0.0268   -0.0035   -0.1452  |  0.0536   -0.0099   -0.0737  |  0.0905    0.0730    0.1146  |
  23 C            -0.0123    0.0402    0.0276  |  0.0453    0.0028   -0.0799  |  0.0680    0.1202   -0.0076  |
  24 H            -0.0210   -0.0998   -0.0428  |  0.0269   -0.0856   -0.0556  |  0.0958   -0.0745    0.0004  |
  25 H             0.0637    0.0967    0.0520  |  0.0403    0.0132   -0.0105  |  0.0034    0.1070   -0.0452  |
  26 H             0.0416    0.0471    0.0279  | -0.0222   -0.1541   -0.0186  | -0.0159    0.0320   -0.0333  |
  27 H             0.0035    0.0482    0.0967  | -0.0787   -0.0576   -0.1000  | -0.0562    0.0472    0.0025  |
  28 H            -0.0500   -0.1765    0.0229  | -0.0156   -0.0539   -0.0463  |  0.0147    0.0614   -0.0229  |
  29 H            -0.0636   -0.1149    0.1876  | -0.0592   -0.0262    0.0060  | -0.0470    0.0583   -0.0648  |
  30 H            -0.1123   -0.0714   -0.0003  |  0.0826   -0.0535    0.0153  | -0.0229   -0.0200   -0.0166  |
  31 H             0.0231   -0.0392    0.0826  |  0.0263   -0.0460   -0.0061  | -0.0328   -0.0249   -0.0249  |
  32 H             0.0047   -0.0604   -0.0733  | -0.0871   -0.1556   -0.0834  |  0.0589   -0.0595   -0.1084  |
  33 H             0.0351   -0.0270   -0.1271  | -0.0438   -0.0183   -0.2165  |  0.0453   -0.0165   -0.1146  |
  34 H             0.0695    0.0865   -0.0631  |  0.1914   -0.0906   -0.0752  |  0.0152    0.0809   -0.0907  |
  35 H             0.0539    0.0473   -0.0617  |  0.1249    0.0030    0.0708  |  0.0429    0.0633   -0.1301  |
  36 H             0.0079    0.0086   -0.1232  |  0.0281   -0.0611    0.0579  |  0.0589   -0.0370    0.0515  |
  37 H             0.1605   -0.0882   -0.1163  | -0.0831    0.0776    0.0856  | -0.0092   -0.1434   -0.0172  |
  38 H             0.0308   -0.0275   -0.2157  |  0.0050   -0.0074    0.1816  | -0.0289   -0.0751   -0.0653  |
  39 H            -0.0131   -0.0385   -0.0465  | -0.0271   -0.1630    0.0176  | -0.0672    0.0334    0.0794  |
  40 H            -0.0916   -0.2441    0.0372  |  0.1577    0.3007   -0.1669  | -0.2231   -0.3585    0.1867  |
  41 H             0.1340   -0.2320   -0.0936  | -0.3511    0.2545    0.0362  |  0.2017   -0.3231    0.0153  |
  42 H             0.1257   -0.0162   -0.0353  |  0.0291    0.2108    0.0114  | -0.0607    0.1170    0.0135  |
  43 H             0.0588    0.0046   -0.0060  | -0.0215    0.1327    0.1910  | -0.0926    0.0986    0.0770  |
  44 H            -0.0400   -0.0112    0.0047  | -0.0039   -0.0309   -0.0711  | -0.0746   -0.0358    0.1718  |
  45 H            -0.0639    0.1875    0.1378  | -0.0085    0.0739    0.0039  |  0.0933    0.0204    0.0516  |
  46 H            -0.0338    0.0989    0.2003  |  0.0023    0.0252    0.1149  | -0.0971   -0.0075   -0.0352  |
  47 H             0.0591   -0.0374   -0.2829  |  0.0862   -0.0303   -0.1510  |  0.1412    0.0928    0.2206  |
  48 H            -0.0129    0.0266   -0.1363  |  0.0172   -0.0586   -0.0177  |  0.0263   -0.0824    0.0751  |
  49 H            -0.0208    0.0510    0.0666  |  0.0644   -0.0026   -0.1519  |  0.0891    0.1815   -0.0304  |
                                                                                                                          
  Index:                        7                              8                              9               
  Frequency:                 162.66                         190.62                         194.86             
  Force constant:            0.0643                         0.0424                         0.0624             
  Reduced mass:              4.1261                         1.9823                         2.7880             
  IR intensity:              0.1522                         0.6575                         1.8579             
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O              0.0387   -0.0276   -0.1683  | -0.0005    0.0089    0.0020  |  0.0229    0.0386   -0.0924  |
  2 O             -0.0079   -0.0542    0.1178  |  0.0149   -0.0129    0.0228  |  0.0980   -0.0820    0.0506  |
  3 O             -0.0399    0.0663    0.1333  |  0.0103   -0.0303   -0.0390  | -0.0600   -0.0386   -0.0043  |
  4 C             -0.0154    0.0103    0.0763  |  0.0069   -0.0116    0.0263  |  0.0435   -0.0187    0.0115  |
  5 C              0.0147   -0.0187    0.0469  |  0.0093   -0.0086    0.0017  | -0.0071    0.0006   -0.0117  |
  6 C             -0.0887    0.0451   -0.0347  | -0.0060    0.0154   -0.0108  |  0.0507   -0.0093   -0.0005  |
  7 C             -0.0953    0.0522    0.0503  | -0.0428   -0.0218    0.0089  |  0.0746    0.0267    0.0238  |
  8 C              0.0439    0.0759   -0.0255  |  0.0139   -0.0223    0.0100  |  0.0677   -0.0392   -0.0030  |
  9 C              0.0424   -0.0445   -0.0450  |  0.0039    0.0165    0.0143  | -0.0342    0.0304    0.0122  |
  10 C            -0.0085    0.0313   -0.0748  |  0.0049    0.0032   -0.0114  |  0.0828    0.0123   -0.0266  |
  11 C            -0.0384   -0.0393    0.1756  |  0.0062   -0.0198    0.0487  |  0.0188   -0.0479    0.0634  |
  12 C             0.0534    0.0142    0.0648  | -0.0220   -0.0213   -0.0631  | -0.0266   -0.0084   -0.0385  |
  13 C            -0.0389    0.0291   -0.0016  |  0.0340   -0.0015   -0.0230  |  0.0084    0.0067   -0.0109  |
  14 C             0.0155   -0.0572   -0.0705  | -0.0097    0.0355   -0.0582  | -0.0618    0.0274   -0.0064  |
  15 C             0.0173   -0.0119    0.0667  |  0.0402    0.0206   -0.0312  |  0.0165    0.0049    0.0368  |
  16 C             0.1040   -0.0580   -0.0492  |  0.0088   -0.0400    0.0201  | -0.0389    0.0093    0.0189  |
  17 C            -0.0592    0.0326    0.0050  | -0.0028   -0.0035   -0.0070  |  0.1271    0.0853    0.0350  |
  18 C            -0.0027   -0.0467   -0.0915  |  0.0176    0.0662    0.1134  | -0.0405    0.0375    0.0169  |
  19 C             0.0325   -0.0333   -0.1247  | -0.0078    0.0159   -0.0877  | -0.0758    0.0209   -0.0333  |
  20 C            -0.0062   -0.0054   -0.0396  |  0.0172    0.0381    0.0115  | -0.0406    0.0229   -0.0095  |
  21 C            -0.0127    0.0100    0.0100  |  0.0282   -0.0093   -0.1197  | -0.0532    0.0059   -0.0243  |
  22 C             0.0526   -0.0108   -0.1225  | -0.0694    0.0174    0.0546  | -0.1212   -0.0150   -0.0193  |
  23 C             0.0020    0.0506    0.0494  | -0.0526   -0.0108    0.0744  | -0.1032   -0.0468   -0.0014  |
  24 H            -0.0331   -0.0375    0.0401  |  0.0283   -0.0433    0.0030  |  0.0080   -0.0087   -0.0098  |
  25 H            -0.1492    0.0703   -0.0804  | -0.0184    0.0461   -0.0189  |  0.0317   -0.0233   -0.0162  |
  26 H            -0.1278    0.0782    0.0745  | -0.0745   -0.0845    0.0566  |  0.0923    0.0925   -0.0140  |
  27 H            -0.0946    0.0541    0.0611  | -0.0902   -0.0134   -0.0424  |  0.1103    0.0247    0.0883  |
  28 H             0.1167    0.1337    0.0212  |  0.0254   -0.0496   -0.0072  |  0.0905   -0.0819   -0.0299  |
  29 H             0.0448    0.1008   -0.1098  |  0.0121   -0.0302    0.0372  |  0.0477   -0.0475    0.0405  |
  30 H            -0.1031   -0.1700    0.1730  | -0.0466   -0.0723    0.0442  |  0.0023   -0.1208    0.0647  |
  31 H            -0.0366    0.0053    0.3096  |  0.0317   -0.0107    0.1180  |  0.0099   -0.0197    0.1311  |
  32 H             0.1127    0.0933    0.0429  | -0.0552   -0.1024   -0.0603  | -0.0436   -0.0494   -0.0360  |
  33 H             0.0916   -0.0299    0.1447  | -0.0585    0.0176   -0.1304  | -0.0360    0.0076   -0.0807  |
  34 H            -0.0900    0.0022    0.0342  |  0.0943   -0.0296   -0.0538  |  0.0178    0.0324   -0.0216  |
  35 H            -0.0051    0.0609   -0.0473  |  0.0539    0.0225    0.0233  | -0.0082   -0.0104    0.0010  |
  36 H            -0.0567   -0.1128   -0.0662  | -0.0596    0.0623   -0.0558  | -0.1020    0.0172   -0.0048  |
  37 H             0.1061    0.0703    0.0749  |  0.1110    0.0236   -0.0250  |  0.0416    0.0125    0.0388  |
  38 H            -0.0308   -0.0510    0.0846  |  0.0433    0.0349   -0.0676  |  0.0548    0.0323    0.0351  |
  39 H             0.1307   -0.1897   -0.0573  |  0.0822   -0.4788    0.0738  | -0.1008    0.3872   -0.0281  |
  40 H             0.2121    0.0172   -0.0440  |  0.3545    0.2187   -0.0266  | -0.3424   -0.2292    0.0946  |
  41 H            -0.0128   -0.0137   -0.0483  | -0.3941    0.1063    0.0090  |  0.3259   -0.1419   -0.0016  |
  42 H            -0.1156    0.0787    0.0047  | -0.0213   -0.0056   -0.0002  |  0.1731    0.2188   -0.0348  |
  43 H            -0.0914    0.0543    0.0271  | -0.0137    0.0008   -0.0147  |  0.0955    0.1246    0.1918  |
  44 H            -0.0276   -0.0974   -0.1665  |  0.0231    0.1435    0.2821  | -0.0398    0.0462    0.0372  |
  45 H             0.0559   -0.1385   -0.1324  |  0.0176    0.0115    0.0125  |  0.0998   -0.0213   -0.0315  |
  46 H            -0.0048   -0.0139   -0.0557  |  0.0004    0.0828    0.0880  | -0.0368    0.0206   -0.0090  |
  47 H             0.0943   -0.0364   -0.2201  | -0.1205    0.0398    0.1339  | -0.1611   -0.0118   -0.0217  |
  48 H             0.0208   -0.0741    0.0987  |  0.0231   -0.0176    0.0346  |  0.1623   -0.1331   -0.0589  |
  49 H            -0.0109    0.0866    0.1254  | -0.0771   -0.0199    0.1530  | -0.1139   -0.0741    0.0132  |
                                                                                                                          
  Index:                       10                             11                             12               
  Frequency:                 207.20                         209.80                         267.88             
  Force constant:            0.0920                         0.0324                         0.1095             
  Reduced mass:              3.6357                         1.2477                         2.5900             
  IR intensity:              62.1934                       210.7688                        7.1238             
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O             -0.2644    0.0691   -0.0765  | -0.0090    0.0315    0.0212  |  0.0077    0.0306   -0.0085  |
  2 O             -0.0224   -0.0392    0.0419  |  0.0272   -0.0106   -0.0492  |  0.0971   -0.0907    0.0556  |
  3 O              0.1027   -0.0370   -0.0002  | -0.0321    0.0119    0.0044  | -0.0027   -0.0057   -0.0193  |
  4 C             -0.0091    0.0010    0.0320  |  0.0009    0.0003   -0.0124  |  0.0025    0.0043    0.0609  |
  5 C             -0.0060    0.0060    0.0014  | -0.0003    0.0028    0.0095  | -0.0295    0.0097    0.0387  |
  6 C             -0.0768   -0.0528   -0.0048  |  0.0178    0.0096   -0.0062  | -0.0223    0.0529   -0.0171  |
  7 C             -0.0205    0.0094    0.0300  |  0.0022   -0.0100   -0.0127  | -0.0346    0.0392    0.0504  |
  8 C             -0.0368   -0.0790    0.0472  |  0.0094    0.0227   -0.0176  |  0.0350   -0.0594    0.0317  |
  9 C              0.0322    0.0357   -0.0344  | -0.0083   -0.0096    0.0137  | -0.0308   -0.0101    0.0162  |
  10 C            -0.0749   -0.0251   -0.0088  |  0.0183    0.0190   -0.0036  |  0.0356    0.0027   -0.0305  |
  11 C             0.0307    0.0282    0.0215  | -0.0074   -0.0026   -0.0175  | -0.0094    0.0224   -0.0398  |
  12 C            -0.0500   -0.0205    0.0014  |  0.0209    0.0126    0.0245  |  0.0153    0.0507    0.0363  |
  13 C            -0.1097   -0.0353   -0.0364  |  0.0282    0.0055    0.0235  | -0.0541    0.0680   -0.0167  |
  14 C             0.0595    0.0489   -0.0324  | -0.0178   -0.0137    0.0120  |  0.0044    0.0131    0.0076  |
  15 C             0.0657    0.0431   -0.0465  | -0.0223   -0.0116    0.0121  |  0.0502   -0.0690   -0.1668  |
  16 C             0.0061    0.0192   -0.0296  |  0.0082    0.0034    0.0105  | -0.0494    0.0309    0.0052  |
  17 C            -0.0251    0.0433    0.0148  |  0.0146   -0.0184   -0.0439  |  0.0594   -0.0017   -0.0305  |
  18 C             0.0824    0.0253   -0.0162  | -0.0252   -0.0105   -0.0019  | -0.0313   -0.0511   -0.0550  |
  19 C             0.0610    0.0249    0.0026  | -0.0179   -0.0086    0.0007  | -0.0202    0.0112    0.1028  |
  20 C             0.0911    0.0060   -0.0001  | -0.0279   -0.0045   -0.0038  | -0.0311   -0.0339   -0.0101  |
  21 C             0.0999    0.0037   -0.0071  | -0.0310   -0.0008    0.0067  | -0.0238    0.0098    0.0819  |
  22 C             0.0306   -0.0017    0.0299  | -0.0072   -0.0013   -0.0130  | -0.0016   -0.0006    0.0345  |
  23 C             0.0567   -0.0403    0.0244  | -0.0161    0.0118   -0.0089  |  0.0129   -0.0138   -0.0547  |
  24 H            -0.0348   -0.0070   -0.0018  |  0.0030    0.0160    0.0104  | -0.0482   -0.0059    0.0358  |
  25 H            -0.0698   -0.0398    0.0037  |  0.0153    0.0191   -0.0039  | -0.0639    0.0642   -0.0493  |
  26 H            -0.0387    0.0882    0.0243  |  0.0055   -0.0287   -0.0100  | -0.0628    0.0345    0.0757  |
  27 H             0.0527   -0.0141    0.0647  | -0.0024   -0.0110   -0.0218  | -0.0654    0.0519    0.0561  |
  28 H            -0.0501   -0.1578   -0.0080  |  0.0159    0.0470   -0.0001  |  0.0573   -0.1291   -0.0141  |
  29 H            -0.0084   -0.1112    0.1328  |  0.0002    0.0346   -0.0503  |  0.0386   -0.0834    0.1096  |
  30 H            -0.0150    0.0307    0.0155  |  0.0121    0.0110   -0.0153  | -0.1049    0.0995   -0.0560  |
  31 H             0.0786    0.0078    0.0431  | -0.0209   -0.0028   -0.0398  |  0.0029    0.0078   -0.0619  |
  32 H            -0.0195   -0.0268   -0.0209  |  0.0174    0.0343    0.0329  |  0.0718    0.1093    0.0113  |
  33 H            -0.0745   -0.0088    0.0325  |  0.0348   -0.0000    0.0346  |  0.0589    0.0084    0.0895  |
  34 H            -0.1611    0.0133   -0.0140  |  0.0313   -0.0169    0.0255  | -0.1107    0.1056    0.0103  |
  35 H            -0.1293   -0.0606   -0.0930  |  0.0301    0.0083    0.0348  | -0.0717    0.0445   -0.0809  |
  36 H             0.0811    0.0607   -0.0327  | -0.0241   -0.0145    0.0121  |  0.0862    0.1092    0.0016  |
  37 H             0.1170    0.0138   -0.0413  | -0.0437   -0.0028    0.0102  |  0.1616   -0.2570   -0.1560  |
  38 H             0.0525    0.0497   -0.0937  | -0.0182   -0.0142    0.0290  |  0.0342   -0.0058   -0.3884  |
  39 H            -0.0362    0.2299   -0.0275  |  0.0281   -0.0942    0.0073  | -0.0074   -0.2519    0.0578  |
  40 H            -0.1773   -0.1203    0.0052  |  0.0940    0.0692   -0.0065  |  0.1750    0.2137   -0.0723  |
  41 H             0.1915   -0.0729   -0.0611  | -0.0774    0.0475    0.0284  | -0.3303    0.1433    0.0152  |
  42 H            -0.0286    0.0850   -0.0036  |  0.0060   -0.0933   -0.0140  |  0.0342    0.0353   -0.0362  |
  43 H            -0.0422    0.0571    0.0610  | -0.0057   -0.0188   -0.1102  |  0.0370    0.0135   -0.0029  |
  44 H             0.1050    0.0483   -0.0048  | -0.0331   -0.0228   -0.0157  | -0.0319   -0.1020   -0.1719  |
  45 H             0.3210   -0.1963    0.3385  |  0.5899   -0.2695    0.4527  | -0.0962    0.1202   -0.0915  |
  46 H             0.0904    0.0139    0.0149  | -0.0271   -0.0107   -0.0157  | -0.0327   -0.0666   -0.0863  |
  47 H            -0.0054    0.0052    0.0486  |  0.0057   -0.0047   -0.0237  |  0.0055   -0.0025    0.0283  |
  48 H             0.2109   -0.1801    0.2656  |  0.3196   -0.1763    0.3724  |  0.0727   -0.0829   -0.0652  |
  49 H             0.0465   -0.0707    0.0347  | -0.0126    0.0211   -0.0134  |  0.0325   -0.0266   -0.1347  |
                                                                                                                          
  Index:                       13                             14                             15               
  Frequency:                 271.10                         271.47                         294.51             
  Force constant:            0.1249                         0.1242                         0.1600             
  Reduced mass:              2.8846                         2.8600                         3.1303             
  IR intensity:              7.8985                         4.2975                         8.9893             
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O              0.0523   -0.0559   -0.0946  | -0.0997    0.0270    0.0106  | -0.0007    0.0763    0.0770  |
  2 O             -0.0711    0.0851   -0.0598  |  0.0358   -0.0415    0.0285  |  0.0164   -0.0356    0.0366  |
  3 O             -0.0071    0.0059    0.0263  | -0.0543    0.0288    0.0470  |  0.0106    0.0101    0.0853  |
  4 C              0.0056   -0.0171    0.0716  |  0.0109    0.0168   -0.0422  |  0.0015   -0.0224   -0.0010  |
  5 C              0.0266   -0.0429    0.0564  |  0.0214    0.0250    0.0408  |  0.0123   -0.0059    0.0557  |
  6 C             -0.0059   -0.0166    0.0645  |  0.0169   -0.0238   -0.0238  |  0.0005    0.0284   -0.0391  |
  7 C              0.0079   -0.0108    0.0764  |  0.0832    0.0481   -0.0206  | -0.0821   -0.0733   -0.0388  |
  8 C              0.0222    0.0985    0.0428  | -0.0145   -0.0603    0.0005  |  0.0099   -0.0206   -0.0278  |
  9 C              0.0093    0.0164    0.0827  |  0.0191   -0.0025    0.0999  | -0.0025    0.0270    0.1090  |
  10 C            -0.0056    0.0221    0.0498  | -0.0071   -0.0401   -0.0042  |  0.0096    0.0354   -0.0475  |
  11 C            -0.0292   -0.0173   -0.0142  |  0.0114    0.0406   -0.1017  |  0.0433    0.0054   -0.0130  |
  12 C            -0.0935   -0.0943   -0.1223  | -0.0226    0.0124   -0.0326  |  0.0151   -0.0014    0.0204  |
  13 C             0.0037   -0.0219   -0.0355  | -0.0776    0.0158   -0.0762  |  0.0436    0.0056    0.0313  |
  14 C            -0.0004    0.0238    0.0143  | -0.0240   -0.0191    0.0410  |  0.0046    0.0480    0.0239  |
  15 C             0.0303   -0.0469   -0.1273  | -0.0618    0.0023    0.0415  |  0.0456    0.0193   -0.0150  |
  16 C             0.0518    0.1112    0.0664  |  0.1992    0.0364    0.0921  | -0.1446    0.0869    0.1112  |
  17 C            -0.0145    0.0325    0.0442  |  0.0325   -0.0010    0.0069  | -0.0494   -0.0342   -0.0654  |
  18 C            -0.0106   -0.0183   -0.0058  | -0.0241   -0.0084    0.0513  |  0.0056   -0.0187    0.0281  |
  19 C             0.0042   -0.0110    0.0070  |  0.0027   -0.0532   -0.0594  |  0.0433   -0.0227   -0.1126  |
  20 C            -0.0115   -0.0323   -0.0446  | -0.0313   -0.0342   -0.0416  |  0.0040   -0.0713   -0.1438  |
  21 C            -0.0057   -0.0046    0.0199  | -0.0342   -0.0318   -0.0323  |  0.0397   -0.0207   -0.0641  |
  22 C             0.0159   -0.0134   -0.0240  |  0.0292   -0.0237   -0.0598  |  0.0358   -0.0330   -0.1078  |
  23 C             0.0070   -0.0008   -0.0049  | -0.0123    0.0326    0.0277  |  0.0049   -0.0014    0.0584  |
  24 H             0.0917   -0.1154    0.0613  |  0.1014    0.0534    0.0507  |  0.0485   -0.0004    0.0601  |
  25 H             0.0036    0.0159    0.0730  |  0.0456   -0.0463   -0.0036  | -0.0281    0.0328   -0.0603  |
  26 H             0.0211    0.0177    0.0583  |  0.1099    0.1724   -0.0851  | -0.0996   -0.2168    0.0258  |
  27 H             0.0305   -0.0149    0.1015  |  0.1654    0.0358    0.0834  | -0.2005   -0.0480   -0.1526  |
  28 H             0.0672    0.1735    0.0993  | -0.0547   -0.1122   -0.0396  |  0.0291   -0.0510   -0.0471  |
  29 H             0.0024    0.1351   -0.0677  |  0.0173   -0.0881    0.0703  | -0.0022   -0.0286    0.0084  |
  30 H            -0.1207    0.0187   -0.0274  |  0.1053    0.1513   -0.0945  |  0.0486    0.0315   -0.0138  |
  31 H            -0.0016   -0.0279   -0.0002  | -0.0257    0.0152   -0.2375  |  0.0684   -0.0162   -0.0346  |
  32 H            -0.1652   -0.3336   -0.1311  |  0.0266   -0.0299   -0.0775  | -0.0127   -0.0462    0.0276  |
  33 H            -0.2005    0.0230   -0.3128  | -0.0563    0.0323   -0.0163  |  0.0081    0.0141   -0.0291  |
  34 H             0.0860    0.0245   -0.0927  | -0.1195    0.1080   -0.0665  |  0.0485   -0.0506    0.0369  |
  35 H             0.0062   -0.0177   -0.0122  | -0.1268   -0.0420   -0.1475  |  0.0608    0.0270    0.0612  |
  36 H            -0.0041    0.1349    0.0103  | -0.0910    0.0027    0.0418  | -0.1014    0.1319    0.0229  |
  37 H             0.1194   -0.1905   -0.1179  | -0.1836    0.0526    0.0305  |  0.0571   -0.0168   -0.0137  |
  38 H             0.0292    0.0089   -0.2963  | -0.0466   -0.0193    0.1384  |  0.0633    0.0441   -0.0516  |
  39 H             0.0516    0.1690    0.0212  |  0.2660   -0.1399   -0.0379  | -0.2050    0.3182    0.1786  |
  40 H             0.0261    0.1116    0.0157  |  0.3832    0.1637    0.1074  | -0.3484   -0.0348    0.0423  |
  41 H             0.0958    0.1313    0.1276  |  0.1049    0.1306    0.1847  | -0.0095    0.0283    0.1020  |
  42 H             0.0401    0.0110    0.0335  |  0.0322    0.0431   -0.0102  | -0.1217   -0.1123   -0.0085  |
  43 H            -0.0120    0.0306    0.0466  |  0.0358    0.0018    0.0455  | -0.0934   -0.0257   -0.1674  |
  44 H            -0.0192   -0.0449   -0.0529  | -0.0427   -0.0128    0.0743  |  0.0076   -0.0331   -0.0111  |
  45 H             0.1549   -0.2678    0.0159  | -0.1591    0.1354   -0.0504  | -0.0939    0.2420   -0.0173  |
  46 H            -0.0146   -0.0659   -0.1246  | -0.0306   -0.0559   -0.0881  | -0.0288   -0.1155   -0.2909  |
  47 H             0.0289   -0.0211   -0.0533  |  0.0701   -0.0350   -0.0950  |  0.0437   -0.0487   -0.1734  |
  48 H            -0.0051    0.0507    0.0744  | -0.0286   -0.0093   -0.1180  | -0.0189   -0.0126    0.0246  |
  49 H             0.0091    0.0047   -0.0076  | -0.0164    0.0755    0.0782  | -0.0198    0.0145    0.1593  |
                                                                                                                          
  Index:                       16                             17                             18               
  Frequency:                 301.76                         319.21                         333.42             
  Force constant:            0.1603                         0.1543                         0.1584             
  Reduced mass:              2.9885                         2.5695                         2.4191             
  IR intensity:              3.0071                         1.4964                         2.8184             
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O              0.0280   -0.0551   -0.0173  | -0.0270    0.0262    0.0125  |  0.0317    0.0490   -0.0357  |
  2 O              0.0215    0.0112   -0.0322  | -0.0164   -0.0075    0.0148  |  0.0667   -0.0517    0.0167  |
  3 O             -0.0069    0.0284    0.0130  | -0.0255    0.0048   -0.0456  | -0.0062    0.0127   -0.0167  |
  4 C              0.0079    0.0406   -0.0005  | -0.0073   -0.0513   -0.0231  | -0.0157    0.0352    0.0155  |
  5 C             -0.0191    0.0334   -0.0426  |  0.0287   -0.0545    0.0092  | -0.0456    0.0399   -0.0047  |
  6 C              0.0056   -0.0212    0.0479  |  0.0081    0.0023   -0.0281  | -0.0272    0.0335    0.0256  |
  7 C              0.0554    0.0428    0.0224  |  0.0190    0.0118   -0.0150  | -0.0091    0.0501    0.0246  |
  8 C              0.0024    0.0296    0.0285  | -0.0136    0.0026   -0.0302  |  0.0109   -0.0281    0.0118  |
  9 C             -0.0186   -0.0308   -0.0330  |  0.0237   -0.0228    0.0008  | -0.0087   -0.0050   -0.0477  |
  10 C             0.0126   -0.0279    0.0573  | -0.0091    0.0049   -0.0220  |  0.0318    0.0482   -0.0305  |
  11 C            -0.0189    0.0296   -0.0144  | -0.0513   -0.1037    0.0162  | -0.0422    0.0378   -0.0158  |
  12 C            -0.0272    0.0330    0.0096  |  0.1078   -0.0152    0.0737  | -0.1554   -0.0240   -0.0116  |
  13 C            -0.1025    0.0232   -0.0328  |  0.0087   -0.0020   -0.0026  |  0.0349    0.0069    0.1383  |
  14 C             0.0072   -0.0546   -0.0161  | -0.0084   -0.0401   -0.0188  |  0.0001   -0.0395   -0.0194  |
  15 C            -0.0309   -0.0253    0.0158  | -0.0019   -0.0770   -0.0732  | -0.0509   -0.0120   -0.0073  |
  16 C            -0.2216    0.0320   -0.0368  |  0.0373    0.2135   -0.0299  |  0.0343    0.0138   -0.0555  |
  17 C             0.0957    0.0489    0.0725  | -0.0383   -0.0148   -0.0205  | -0.0079   -0.0436   -0.0866  |
  18 C             0.0104   -0.0105    0.0615  | -0.0013    0.0270    0.0602  |  0.0086    0.0102    0.0165  |
  19 C             0.0531   -0.0926   -0.0908  | -0.0025   -0.0392   -0.0340  |  0.0249   -0.0708   -0.0045  |
  20 C             0.0064   -0.0480    0.0087  | -0.0033    0.0457    0.1207  |  0.0095   -0.0180    0.0635  |
  21 C             0.0138   -0.0743   -0.0860  | -0.0223   -0.0283   -0.0467  | -0.0059   -0.0565   -0.0182  |
  22 C             0.1039   -0.0237   -0.0281  |  0.0090    0.0041    0.0328  |  0.0782   -0.0147    0.0248  |
  23 C             0.0492    0.0552    0.0601  | -0.0061    0.0295    0.0155  |  0.0481    0.0362    0.0175  |
  24 H            -0.0530    0.0500   -0.0450  |  0.0190   -0.0262    0.0090  | -0.0721    0.0610   -0.0083  |
  25 H             0.0307   -0.0415    0.0660  |  0.0084   -0.0035   -0.0276  | -0.0685   -0.0224   -0.0105  |
  26 H             0.0426    0.0770    0.0155  |  0.0614    0.0721   -0.0697  | -0.0009    0.0860    0.0066  |
  27 H             0.1063    0.0256    0.0426  |  0.0374    0.0206    0.0670  |  0.0229    0.0427    0.0492  |
  28 H            -0.0269    0.0638    0.0495  |  0.0050    0.0439   -0.0009  |  0.0183   -0.1370   -0.0618  |
  29 H             0.0178    0.0371   -0.0082  | -0.0343    0.0213   -0.0755  | -0.0032   -0.0612    0.1312  |
  30 H             0.0014    0.0536   -0.0129  | -0.1279   -0.2093    0.0115  | -0.0422    0.0773   -0.0178  |
  31 H            -0.0567    0.0385   -0.0503  | -0.0470   -0.0634    0.1407  | -0.0657    0.0384   -0.0522  |
  32 H             0.0268    0.0901   -0.0127  |  0.1764    0.1290    0.0612  | -0.3317   -0.2678    0.0500  |
  33 H            -0.0245    0.0166    0.0748  |  0.1750   -0.0888    0.1866  | -0.2572    0.1023   -0.2593  |
  34 H            -0.1815    0.1517   -0.0085  | -0.0778    0.0109    0.0465  |  0.1827   -0.1259    0.0728  |
  35 H            -0.1656   -0.0511   -0.1350  |  0.0134   -0.0022   -0.0829  |  0.0883    0.0749    0.2991  |
  36 H            -0.0410   -0.0631   -0.0145  | -0.0297    0.0091   -0.0198  |  0.0184   -0.0618   -0.0184  |
  37 H            -0.0499    0.0119    0.0142  |  0.0581   -0.1218   -0.0652  | -0.0696    0.0059   -0.0086  |
  38 H            -0.0615   -0.0579    0.0504  |  0.0010   -0.0502   -0.1472  | -0.0789   -0.0392    0.0153  |
  39 H            -0.2367   -0.0703    0.1133  |  0.0137    0.4060   -0.0882  |  0.0230    0.1269   -0.1001  |
  40 H            -0.1662    0.1219   -0.1947  | -0.0721    0.1816   -0.1645  | -0.0427   -0.0432   -0.0455  |
  41 H            -0.4000    0.1133   -0.0223  |  0.1668    0.2664    0.1323  |  0.1514   -0.0147   -0.0298  |
  42 H             0.1867    0.1595   -0.0038  | -0.0687   -0.0472    0.0035  | -0.0742   -0.1627   -0.0158  |
  43 H             0.1388    0.0460    0.2117  | -0.0449   -0.0171   -0.0667  | -0.0811   -0.0256   -0.2148  |
  44 H             0.0258    0.0612    0.2003  |  0.0003    0.0975    0.2243  |  0.0281    0.0696    0.1217  |
  45 H             0.1092   -0.1727    0.0589  | -0.0522    0.0846   -0.0162  | -0.0959    0.1048   -0.1255  |
  46 H             0.0120   -0.0130    0.0941  |  0.0151    0.1122    0.2970  |  0.0437    0.0108    0.1753  |
  47 H             0.1684   -0.0266   -0.0148  |  0.0267    0.0149    0.0866  |  0.1344   -0.0131    0.0547  |
  48 H             0.0600   -0.0175   -0.0689  | -0.0417    0.0083   -0.0025  |  0.0945   -0.0639    0.0979  |
  49 H             0.0428    0.1259    0.1429  | -0.0034    0.0602    0.0323  |  0.0571    0.0857    0.0282  |
                                                                                                                          
  Index:                       19                             20                             21               
  Frequency:                 357.10                         367.61                         377.12             
  Force constant:            0.2118                         0.2693                         0.1963             
  Reduced mass:              2.8193                         3.3828                         2.3421             
  IR intensity:              0.5148                         4.3511                         3.4508             
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O             -0.0243   -0.0653   -0.0204  | -0.1199   -0.0084   -0.1746  |  0.0342   -0.1178    0.0148  |
  2 O              0.0840   -0.0434    0.0018  | -0.0760    0.0193    0.0034  | -0.0129    0.0389   -0.0088  |
  3 O             -0.0168    0.0054   -0.0142  | -0.0520    0.0054    0.0019  |  0.0006    0.0100    0.0140  |
  4 C             -0.0517    0.0103    0.1116  |  0.0618    0.0519    0.0300  | -0.0453    0.0323   -0.0483  |
  5 C              0.0306   -0.0433    0.0302  |  0.0508    0.0269   -0.0522  | -0.0207    0.0403   -0.0303  |
  6 C             -0.0476    0.0269    0.0091  |  0.0547    0.0058    0.0251  | -0.0395    0.0299   -0.0730  |
  7 C             -0.1388   -0.0729    0.0903  |  0.1227    0.0802    0.0540  | -0.0308    0.0622   -0.0441  |
  8 C             -0.0045    0.0122    0.0668  |  0.0243   -0.0426    0.0927  | -0.0580   -0.1369   -0.0314  |
  9 C              0.0361    0.0137   -0.0189  |  0.0030   -0.0079    0.0068  | -0.0196    0.0293    0.0356  |
  10 C            -0.0226   -0.0473    0.0262  | -0.0156   -0.0065    0.0354  | -0.0451   -0.0695   -0.0413  |
  11 C            -0.0602    0.0939   -0.0865  |  0.0434    0.0498   -0.0106  | -0.0570    0.0014    0.0527  |
  12 C             0.1135    0.0040   -0.0553  |  0.1216    0.0448   -0.0059  |  0.0221    0.0583   -0.0005  |
  13 C             0.0966   -0.0171   -0.0754  |  0.1691   -0.0141    0.0228  |  0.0911   -0.0058    0.0345  |
  14 C            -0.0056   -0.0029   -0.0118  | -0.0039   -0.0129    0.0203  | -0.0096    0.0369    0.0073  |
  15 C            -0.1111    0.0520    0.0010  |  0.0280   -0.0245    0.0108  | -0.0121    0.0222   -0.0473  |
  16 C             0.0197    0.0275   -0.0209  | -0.1040   -0.0154    0.0135  |  0.0265    0.0210    0.0433  |
  17 C             0.0757   -0.0222    0.0000  | -0.0975   -0.0875   -0.0077  |  0.0240    0.0507    0.0410  |
  18 C             0.0192    0.0380   -0.0042  | -0.0165    0.0028    0.0223  |  0.0008    0.0161    0.0325  |
  19 C            -0.0060   -0.0118   -0.0178  | -0.0219   -0.0142    0.0035  |  0.0089   -0.0251    0.0196  |
  20 C             0.0200    0.0329    0.0291  | -0.0239   -0.0134   -0.0308  |  0.0010   -0.0431   -0.0316  |
  21 C            -0.0126   -0.0056   -0.0207  | -0.0433   -0.0102   -0.0041  |  0.0006   -0.0236    0.0131  |
  22 C            -0.0030    0.0033    0.0005  | -0.0193   -0.0129   -0.0164  |  0.0415   -0.0111   -0.0024  |
  23 C            -0.0103    0.0147    0.0052  | -0.0334    0.0065   -0.0103  |  0.0286    0.0117   -0.0000  |
  24 H             0.0150   -0.1728    0.0246  |  0.0455    0.0030   -0.0516  |  0.0102    0.0609   -0.0244  |
  25 H            -0.0798    0.1811   -0.0096  |  0.0944    0.0455    0.0568  | -0.0543    0.0574   -0.0818  |
  26 H            -0.1787   -0.1975    0.1736  |  0.0975    0.1982    0.0316  | -0.0133    0.1103   -0.0754  |
  27 H            -0.2399   -0.0576   -0.0421  |  0.2308    0.0513    0.1306  |  0.0122    0.0540    0.0014  |
  28 H             0.0116    0.0492    0.0939  | -0.0066   -0.1485    0.0170  | -0.1074   -0.2860   -0.1377  |
  29 H             0.0363    0.0184    0.0136  |  0.0509   -0.0856    0.2142  | -0.0174   -0.2030    0.1616  |
  30 H            -0.0152    0.3394   -0.0918  |  0.0659    0.1193   -0.0112  | -0.1310   -0.1487    0.0497  |
  31 H            -0.0395    0.0089   -0.3037  |  0.0064    0.0446   -0.0865  | -0.0464    0.0481    0.2097  |
  32 H             0.1627    0.0660   -0.0737  |  0.0869    0.1089    0.0329  | -0.0072    0.0904    0.0272  |
  33 H             0.1411   -0.0310    0.0107  |  0.1455    0.0180    0.0323  |  0.0437    0.0402    0.0128  |
  34 H             0.1282   -0.0797   -0.0819  |  0.2327   -0.1278    0.0044  |  0.2002   -0.2355    0.0109  |
  35 H             0.1572    0.0504   -0.0301  |  0.2293    0.0569    0.1203  |  0.1936    0.1153    0.2367  |
  36 H             0.0005   -0.0193   -0.0116  | -0.0141   -0.0121    0.0196  | -0.0038    0.0871    0.0062  |
  37 H            -0.2189    0.1164   -0.0085  |  0.0341   -0.0615    0.0105  |  0.0645   -0.0391   -0.0396  |
  38 H            -0.1286    0.0037    0.1086  |  0.0229   -0.0139   -0.0292  | -0.0262    0.0401   -0.1326  |
  39 H            -0.0178    0.2066   -0.0157  | -0.1045   -0.0979    0.0885  |  0.0367    0.0435   -0.0131  |
  40 H            -0.1294   -0.0813   -0.0092  | -0.0459    0.0384   -0.0334  |  0.0276    0.0076    0.0851  |
  41 H             0.1531   -0.0349   -0.0364  | -0.1971    0.0117   -0.0043  |  0.0819    0.0048    0.0532  |
  42 H             0.0943    0.0480   -0.0349  | -0.1523   -0.2808    0.0899  |  0.0649    0.2753   -0.0651  |
  43 H             0.1289   -0.0383    0.0783  | -0.1410   -0.0941   -0.2076  |  0.1326    0.0308    0.2711  |
  44 H             0.0256    0.0580    0.0342  | -0.0247   -0.0056    0.0201  |  0.0248    0.0264    0.0170  |
  45 H            -0.0411   -0.0998   -0.0227  | -0.1667   -0.1081   -0.1808  |  0.1777   -0.2265    0.1273  |
  46 H             0.0463    0.0448    0.0936  | -0.0148   -0.0326   -0.0595  |  0.0133   -0.0737   -0.0840  |
  47 H             0.0017    0.0059    0.0137  | -0.0081   -0.0164   -0.0302  |  0.0742   -0.0170   -0.0146  |
  48 H             0.0647   -0.0359   -0.0661  | -0.0765    0.0309    0.1509  | -0.0281    0.0434   -0.0724  |
  49 H            -0.0107    0.0264    0.0167  | -0.0292    0.0225   -0.0120  |  0.0342    0.0291   -0.0048  |
                                                                                                                          
  Index:                       22                             23                             24               
  Frequency:                 381.43                         416.85                         434.14             
  Force constant:            0.2327                         0.4005                         0.2715             
  Reduced mass:              2.7142                         3.9117                         2.4452             
  IR intensity:              3.4773                         1.4654                         5.8699             
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O             -0.1343    0.0102    0.0371  | -0.0138   -0.0277   -0.0183  | -0.0702   -0.0261    0.0613  |
  2 O              0.1000   -0.0599   -0.0001  |  0.0670   -0.0347   -0.0043  |  0.0185    0.0060    0.0193  |
  3 O             -0.0231    0.0221    0.0101  |  0.1617   -0.0046    0.0287  | -0.0041   -0.0153   -0.0192  |
  4 C              0.0024    0.0694   -0.0341  | -0.0719   -0.0265   -0.0377  |  0.0357    0.0696    0.0184  |
  5 C              0.0407    0.0541   -0.0388  | -0.0134   -0.0646   -0.0053  | -0.0011    0.0605    0.0003  |
  6 C              0.0082   -0.0512    0.0226  | -0.0293    0.0331    0.0117  | -0.0465    0.0014   -0.0489  |
  7 C              0.0273   -0.0052   -0.0322  |  0.0470    0.1249    0.0217  | -0.0323    0.0260   -0.0118  |
  8 C             -0.0036    0.1391   -0.0304  | -0.0671    0.0213   -0.0281  |  0.0428    0.0592   -0.0282  |
  9 C              0.0188    0.0507    0.0100  | -0.0246   -0.0811    0.0541  | -0.0079   -0.0663    0.0005  |
  10 C            -0.0141   -0.0611    0.0400  | -0.0178   -0.0152    0.0093  | -0.0312   -0.0638   -0.0284  |
  11 C            -0.1096   -0.0357    0.1004  | -0.1070   -0.0383   -0.0533  |  0.1017    0.0931    0.0332  |
  12 C            -0.0069    0.0155   -0.0421  |  0.0047   -0.0653    0.0196  | -0.0415    0.0485   -0.0316  |
  13 C             0.0363   -0.0592   -0.0131  |  0.0405    0.0090    0.0601  |  0.0291   -0.0196    0.0085  |
  14 C            -0.0222    0.0195    0.0040  | -0.0134   -0.0376    0.0438  |  0.0204   -0.0694    0.0275  |
  15 C            -0.0412    0.0026   -0.0405  | -0.1066   -0.0491    0.0050  |  0.1163   -0.1045    0.0410  |
  16 C            -0.0150   -0.0264    0.0244  | -0.0564    0.0012    0.0530  |  0.0135    0.0276   -0.0186  |
  17 C             0.0649   -0.0794   -0.0193  |  0.0406   -0.0206   -0.0249  |  0.0043   -0.0108    0.0025  |
  18 C             0.0370    0.0441    0.0031  |  0.0226   -0.1285   -0.0079  | -0.0422   -0.0851   -0.0246  |
  19 C            -0.0141   -0.0203    0.0473  |  0.0245    0.1635   -0.0760  |  0.0058    0.0105   -0.0435  |
  20 C             0.0350   -0.0226   -0.0532  |  0.0266    0.0760   -0.0046  | -0.0480    0.0254    0.0668  |
  21 C            -0.0236   -0.0147    0.0393  |  0.1509    0.1320   -0.0390  | -0.0013    0.0120   -0.0340  |
  22 C             0.0304   -0.0002    0.0034  | -0.0738    0.0884   -0.0510  | -0.0343   -0.0012   -0.0042  |
  23 C             0.0190    0.0235   -0.0241  |  0.0030   -0.0423    0.0346  | -0.0316   -0.0121    0.0170  |
  24 H             0.0704    0.0480   -0.0344  |  0.0200   -0.0273    0.0005  |  0.0084    0.0526    0.0006  |
  25 H             0.0467   -0.0400    0.0507  | -0.0290    0.0100    0.0089  | -0.0592    0.0301   -0.0567  |
  26 H             0.0283   -0.0357   -0.0253  |  0.1106    0.3551   -0.1168  | -0.0708    0.0122    0.0306  |
  27 H             0.0578   -0.0274   -0.0862  |  0.1896    0.1145    0.2630  | -0.0093    0.0056   -0.0727  |
  28 H            -0.0532    0.3677    0.1204  | -0.0665    0.0938    0.0206  |  0.0326    0.1914    0.0602  |
  29 H             0.0665    0.2013   -0.2897  | -0.0859    0.0501   -0.1088  |  0.1289    0.0879   -0.1870  |
  30 H            -0.2222   -0.3020    0.0982  | -0.0981   -0.0254   -0.0518  |  0.1749    0.2102    0.0347  |
  31 H            -0.1330    0.0690    0.3690  | -0.1168   -0.0362   -0.0648  |  0.0348    0.0766   -0.1228  |
  32 H            -0.0247    0.0091   -0.0299  | -0.0393   -0.0917    0.0432  | -0.0826   -0.0253   -0.0207  |
  33 H            -0.0475    0.0420   -0.0289  |  0.0219   -0.0605   -0.0528  | -0.1006    0.1000   -0.0753  |
  34 H             0.0943   -0.0988   -0.0402  |  0.0851   -0.0750    0.0475  |  0.1269   -0.1731   -0.0214  |
  35 H             0.0446   -0.0449    0.0613  |  0.1149    0.0903    0.1048  |  0.0856    0.0502    0.1682  |
  36 H             0.0014    0.0438    0.0034  | -0.0610   -0.0330    0.0424  | -0.0231   -0.0966    0.0270  |
  37 H             0.0666   -0.0656   -0.0305  | -0.1952   -0.0358   -0.0023  |  0.2055   -0.2114    0.0466  |
  38 H            -0.0576    0.0235   -0.1408  | -0.1332   -0.0835    0.0559  |  0.0526   -0.0924   -0.1202  |
  39 H            -0.0144   -0.0769    0.0626  | -0.0456   -0.0458    0.0533  |  0.0043    0.1147   -0.0520  |
  40 H             0.0062   -0.0248    0.0629  |  0.0012    0.0686   -0.0303  | -0.0345    0.0118   -0.0718  |
  41 H            -0.0540   -0.0545   -0.0421  | -0.1028    0.0674    0.1251  |  0.0744    0.0422    0.0417  |
  42 H             0.0560   -0.1178   -0.0001  |  0.0395   -0.0071   -0.0305  |  0.0007    0.0973   -0.0370  |
  43 H             0.0834   -0.0960   -0.0569  |  0.0590   -0.0275   -0.0060  |  0.0713   -0.0291    0.0987  |
  44 H             0.0468    0.0341   -0.0362  | -0.0326   -0.2022   -0.0982  | -0.0809   -0.1010    0.0035  |
  45 H            -0.1730    0.1348   -0.0165  | -0.0789   -0.0288   -0.0577  |  0.1778   -0.0303    0.2114  |
  46 H             0.0829   -0.0829   -0.1200  | -0.1483    0.1524   -0.0783  | -0.0994    0.0871    0.1339  |
  47 H             0.0725   -0.0083   -0.0153  | -0.2144    0.0951   -0.0693  | -0.0707    0.0071    0.0159  |
  48 H             0.0013   -0.0038   -0.1298  |  0.0736   -0.0396   -0.0075  | -0.2395    0.1497   -0.3641  |
  49 H             0.0324    0.0412   -0.0565  | -0.0430   -0.1683    0.0896  | -0.0405   -0.0173    0.0437  |
                                                                                                                          
  Index:                       25                             26                             27               
  Frequency:                 447.30                         454.30                         475.53             
  Force constant:            0.3056                         0.3112                         0.1883             
  Reduced mass:              2.5920                         2.5590                         1.4137             
  IR intensity:              4.5629                         9.2901                         16.0130            
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O              0.0129   -0.0083   -0.0330  | -0.0224   -0.0278   -0.0579  | -0.0106    0.0252   -0.0671  |
  2 O             -0.0292    0.0116   -0.0173  |  0.0173   -0.0159   -0.0358  |  0.0157   -0.0115    0.0319  |
  3 O              0.0087    0.0239    0.0049  |  0.0563   -0.0269   -0.0135  |  0.0296   -0.0011   -0.0026  |
  4 C              0.0311    0.0606   -0.0127  | -0.0485    0.0083   -0.0400  | -0.0122   -0.0179   -0.0068  |
  5 C              0.0143    0.0989    0.0071  | -0.0792    0.0186   -0.0190  | -0.0349    0.0076    0.0107  |
  6 C              0.0446   -0.0094    0.0224  |  0.0544    0.0233    0.0503  |  0.0587    0.0182    0.0324  |
  7 C             -0.0303   -0.0960   -0.0543  | -0.0133   -0.0537   -0.0409  |  0.0082   -0.0482   -0.0046  |
  8 C              0.0045   -0.0592    0.0426  | -0.0633    0.0247   -0.0015  | -0.0062   -0.0195    0.0148  |
  9 C              0.0359    0.0018    0.0104  | -0.0841   -0.0446    0.0216  | -0.0269    0.0037    0.0064  |
  10 C             0.0125    0.0119    0.0286  | -0.0033   -0.0007    0.0711  |  0.0289    0.0223    0.0316  |
  11 C            -0.0560   -0.0181    0.0243  |  0.0319    0.0351    0.0488  | -0.0306   -0.0290   -0.0029  |
  12 C            -0.0290    0.0984   -0.0256  | -0.0009    0.0931   -0.0364  | -0.0079    0.0434   -0.0039  |
  13 C            -0.0231    0.0286   -0.0267  |  0.0245    0.0574   -0.0232  |  0.0047    0.0524    0.0034  |
  14 C            -0.0504   -0.0930    0.0829  |  0.0242    0.0413   -0.0347  | -0.0136    0.0163   -0.0106  |
  15 C            -0.0406   -0.1694    0.0238  |  0.0619    0.0686   -0.0009  | -0.0321    0.0236   -0.0097  |
  16 C             0.0252    0.0072    0.0118  |  0.0482    0.0259    0.0105  |  0.0095   -0.0013    0.0078  |
  17 C             0.0018    0.0018    0.0281  |  0.0417   -0.0301    0.0275  | -0.0093   -0.0472   -0.0036  |
  18 C             0.0928   -0.0187   -0.0281  | -0.1103   -0.0899    0.0032  | -0.0108   -0.0185   -0.0074  |
  19 C            -0.0257    0.0426   -0.0231  |  0.0423   -0.0059   -0.0358  |  0.0083    0.0025   -0.0123  |
  20 C             0.0899    0.0713    0.0016  | -0.1085   -0.0495    0.0708  | -0.0080   -0.0100    0.0187  |
  21 C             0.0206    0.0354   -0.0245  |  0.0380   -0.0070   -0.0098  |  0.0220    0.0005    0.0012  |
  22 C            -0.0317    0.0445   -0.0350  |  0.0230   -0.0139    0.0205  |  0.0133    0.0075    0.0041  |
  23 C            -0.0191    0.0218    0.0011  |  0.0301   -0.0259    0.0334  |  0.0194   -0.0005    0.0106  |
  24 H             0.0182    0.1025    0.0074  | -0.0461    0.0129   -0.0148  | -0.0341    0.0071    0.0105  |
  25 H             0.0735   -0.0107    0.0450  |  0.1059    0.0398    0.0894  |  0.0690    0.0285    0.0414  |
  26 H            -0.0529   -0.3579    0.0543  |  0.0515   -0.2159   -0.0453  |  0.0365   -0.1509    0.0033  |
  27 H            -0.1834   -0.0822   -0.2960  | -0.1243   -0.0282   -0.1347  | -0.0714   -0.0280   -0.0568  |
  28 H            -0.0574   -0.2323   -0.0803  | -0.1061    0.0838    0.0348  | -0.0066   -0.0643   -0.0159  |
  29 H             0.0161   -0.1260    0.2548  | -0.0860    0.0452   -0.0513  | -0.0422   -0.0273    0.0668  |
  30 H            -0.0534   -0.0722    0.0265  |  0.0174   -0.0645    0.0509  | -0.0582   -0.0887   -0.0029  |
  31 H            -0.1695    0.0524    0.0445  |  0.0697    0.0429    0.1370  | -0.0185   -0.0130    0.0639  |
  32 H            -0.0253    0.0481   -0.0405  |  0.0266    0.1739   -0.0338  | -0.0107    0.0453   -0.0012  |
  33 H            -0.0670    0.1257   -0.0272  |  0.0616    0.0372    0.0137  |  0.0216    0.0258   -0.0213  |
  34 H            -0.0311    0.0938   -0.0331  |  0.0571    0.0869   -0.0471  | -0.0111    0.1208    0.0002  |
  35 H            -0.0941   -0.0466   -0.0336  | -0.0140    0.0184    0.0075  | -0.0521   -0.0106   -0.0317  |
  36 H            -0.0927   -0.1359    0.0810  |  0.0095    0.0761   -0.0337  | -0.0153    0.0283   -0.0102  |
  37 H             0.0018   -0.3326    0.0256  |  0.1214    0.1114    0.0046  | -0.0550    0.0612   -0.0109  |
  38 H            -0.0716   -0.1340   -0.1428  |  0.0347    0.0488    0.0016  | -0.0175    0.0166    0.0399  |
  39 H             0.0102    0.0489    0.0343  |  0.0716    0.0935   -0.1368  |  0.0168    0.0019   -0.0246  |
  40 H            -0.0265   -0.0325    0.0221  |  0.0472    0.0194    0.0292  |  0.0132   -0.0064    0.0308  |
  41 H             0.0439   -0.0290   -0.0295  |  0.1545    0.0559    0.1199  |  0.0294   -0.0025    0.0173  |
  42 H             0.0188   -0.0337    0.0342  |  0.0706   -0.0943    0.0389  | -0.0298   -0.1571    0.0553  |
  43 H            -0.0213    0.0082    0.0031  |  0.0268   -0.0315   -0.0120  | -0.0324   -0.0518   -0.1278  |
  44 H             0.0552   -0.0419   -0.0249  | -0.0886   -0.0903   -0.0321  |  0.0039   -0.0205   -0.0375  |
  45 H            -0.1121   -0.0143   -0.1069  | -0.3199    0.0054   -0.2458  |  0.3607   -0.2165    0.2134  |
  46 H             0.0842    0.0836    0.0274  | -0.1897    0.0056    0.0733  | -0.0259   -0.0010    0.0118  |
  47 H            -0.0547    0.0438   -0.0454  |  0.0048   -0.0058    0.0509  |  0.0133    0.0091    0.0136  |
  48 H             0.1392   -0.0814    0.2479  |  0.2958   -0.1702    0.4011  | -0.4165    0.2321   -0.5989  |
  49 H            -0.0307   -0.0041    0.0193  |  0.0214   -0.0324    0.0592  |  0.0151   -0.0084    0.0192  |
                                                                                                                          
  Index:                       28                             29                             30               
  Frequency:                 506.42                         523.94                         527.58             
  Force constant:            0.5286                         0.5574                         0.4650             
  Reduced mass:              3.4980                         3.4464                         2.8354             
  IR intensity:              0.4332                         2.6264                         3.9724             
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O              0.0490    0.0521    0.0467  |  0.0708    0.0693    0.0253  | -0.0104    0.0085    0.0128  |
  2 O             -0.0388    0.0168    0.0070  | -0.0147   -0.0003    0.0117  | -0.0255    0.0147   -0.0025  |
  3 O              0.0170   -0.0117   -0.0745  |  0.0700   -0.0015    0.0827  |  0.0285   -0.0063   -0.0441  |
  4 C              0.0284    0.1073    0.0390  | -0.0314    0.0375    0.0683  | -0.0151   -0.0970    0.0526  |
  5 C              0.0657    0.0436    0.0349  | -0.0755    0.0177   -0.0809  | -0.1071   -0.0023    0.0095  |
  6 C              0.0181   -0.1177   -0.0388  |  0.0100   -0.1139   -0.0106  |  0.0314   -0.0179   -0.0478  |
  7 C              0.0600   -0.0353    0.0247  |  0.0307   -0.0629    0.0865  |  0.0319   -0.0187    0.0815  |
  8 C              0.0667   -0.0249    0.0092  |  0.0245    0.0075    0.0086  |  0.0246    0.0021   -0.0306  |
  9 C              0.0265   -0.0250    0.0621  | -0.0849   -0.0268   -0.0544  | -0.0923    0.1271    0.0004  |
  10 C             0.0303    0.0153   -0.0657  |  0.0308    0.0435   -0.0454  |  0.0120   -0.0246   -0.0383  |
  11 C            -0.0957    0.0901    0.0460  | -0.0617    0.0683    0.0449  |  0.0142   -0.0766   -0.0311  |
  12 C             0.0222   -0.0060   -0.0224  |  0.0074    0.0575   -0.0458  | -0.0249    0.0835   -0.0310  |
  13 C             0.0001   -0.1404   -0.0627  |  0.0071   -0.1468   -0.0767  |  0.0293   -0.0063   -0.0226  |
  14 C            -0.0049    0.0218   -0.0734  |  0.0008   -0.0204    0.0439  | -0.0903    0.0713    0.1170  |
  15 C            -0.0798    0.0999   -0.0445  | -0.0348   -0.0420    0.0049  | -0.0098   -0.0368    0.0166  |
  16 C            -0.0375   -0.0059    0.0817  |  0.0384    0.0190   -0.0891  | -0.0087   -0.0299    0.0231  |
  17 C            -0.0372    0.0362   -0.0191  | -0.0318    0.0311   -0.0385  | -0.0169    0.0043    0.0024  |
  18 C            -0.0312   -0.1302   -0.1221  | -0.0669    0.0380    0.1467  |  0.0208    0.0372   -0.1256  |
  19 C             0.0169   -0.0314   -0.0937  |  0.0102    0.0644    0.0763  |  0.0039   -0.0394   -0.0446  |
  20 C            -0.0344    0.0155    0.1413  | -0.0664   -0.0482   -0.1096  |  0.0389    0.0095    0.0912  |
  21 C            -0.0022   -0.0010    0.0285  |  0.0618    0.0288   -0.0354  |  0.0218   -0.0457   -0.0407  |
  22 C            -0.0005    0.0119    0.0427  |  0.0116    0.0054   -0.0367  |  0.0558   -0.0112   -0.0442  |
  23 C             0.0007    0.0165    0.0270  |  0.0388   -0.0444   -0.0041  |  0.0241    0.0347    0.0827  |
  24 H             0.1030    0.0078    0.0384  | -0.0951   -0.0743   -0.0822  | -0.1135   -0.0691    0.0082  |
  25 H            -0.0123   -0.0991   -0.0602  | -0.0370   -0.0466   -0.0431  | -0.0013    0.0291   -0.0677  |
  26 H            -0.0060    0.0423    0.0565  |  0.0135    0.0551    0.0652  |  0.0409    0.1452    0.0185  |
  27 H             0.1767   -0.0857   -0.0123  |  0.1521   -0.1021    0.1122  |  0.0839   -0.0057    0.2516  |
  28 H             0.0707   -0.1943   -0.1042  |  0.0867   -0.0335   -0.0121  |  0.1208    0.1674    0.0904  |
  29 H             0.1336   -0.0987    0.2010  |  0.0174   -0.0024    0.0449  | -0.0003    0.0716   -0.2385  |
  30 H            -0.1965   -0.0465    0.0394  | -0.0772    0.1081    0.0395  |  0.0483    0.0414   -0.0315  |
  31 H            -0.1066    0.1486    0.2034  | -0.0911    0.0707    0.0050  |  0.0285   -0.1191   -0.1372  |
  32 H             0.0483   -0.0395   -0.0489  |  0.1005    0.3130   -0.0426  |  0.0209    0.2481   -0.0184  |
  33 H            -0.0597    0.0381    0.0437  |  0.0629   -0.0407    0.2202  |  0.0967   -0.0242    0.0748  |
  34 H            -0.0237   -0.1090   -0.0533  |  0.0445   -0.1459   -0.0961  |  0.1104   -0.0962   -0.0538  |
  35 H            -0.0401   -0.1807   -0.0617  | -0.0375   -0.1869    0.0028  |  0.0230   -0.0041    0.1241  |
  36 H            -0.0553    0.1020   -0.0723  |  0.0673   -0.0761    0.0430  | -0.1396    0.0633    0.1120  |
  37 H            -0.0615    0.2115   -0.0408  |  0.0237   -0.1482    0.0089  | -0.0230   -0.2306    0.0130  |
  38 H            -0.1420    0.0287    0.0376  | -0.1010   -0.0450   -0.1221  |  0.1020    0.0846   -0.1192  |
  39 H            -0.0565   -0.0039    0.1533  |  0.0782    0.0346   -0.2552  |  0.0350   -0.1707   -0.0376  |
  40 H            -0.0567    0.0041    0.0119  |  0.0905    0.0399   -0.0402  |  0.0832   -0.0521    0.2767  |
  41 H            -0.0875    0.0114    0.0761  |  0.1343    0.0510    0.0169  |  0.0047   -0.1432   -0.1423  |
  42 H            -0.0591    0.0323   -0.0100  | -0.0597   -0.0281   -0.0035  | -0.0261    0.0316   -0.0066  |
  43 H            -0.0689    0.0506   -0.0346  | -0.0781    0.0448   -0.1053  | -0.0110    0.0048    0.0269  |
  44 H            -0.0636   -0.2500   -0.3464  | -0.0487    0.1409    0.3561  |  0.1095    0.0567   -0.2322  |
  45 H             0.0648    0.1570    0.0327  |  0.1004    0.1212    0.0324  | -0.0352    0.0935   -0.0217  |
  46 H            -0.0632    0.0221    0.1140  | -0.1556    0.0072   -0.1140  |  0.1005    0.0020    0.1537  |
  47 H            -0.0048    0.0300    0.1220  | -0.0277   -0.0091   -0.1116  |  0.1006   -0.0092   -0.0130  |
  48 H            -0.0055   -0.0022    0.0490  | -0.0355    0.0102   -0.0439  |  0.0239   -0.0116    0.0940  |
  49 H            -0.0054    0.0275    0.0581  |  0.0307   -0.0975   -0.0204  |  0.0075    0.0658    0.1682  |
                                                                                                                          
  Index:                       31                             32                             33               
  Frequency:                 561.01                         592.24                         604.83             
  Force constant:            0.6160                         0.8942                         1.1343             
  Reduced mass:              3.3221                         4.3268                         5.2626             
  IR intensity:              3.4850                         2.4681                         1.0871             
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O              0.0694    0.0182   -0.0190  |  0.0557    0.0184   -0.0101  | -0.0302   -0.0130    0.0050  |
  2 O              0.0615   -0.0407    0.0095  |  0.0395   -0.0265    0.0062  | -0.0169    0.0116   -0.0026  |
  3 O             -0.0156   -0.0337   -0.0573  | -0.0793    0.0882    0.1420  |  0.0336   -0.0425    0.1939  |
  4 C             -0.0508    0.0597   -0.0715  | -0.0825   -0.0237   -0.0192  |  0.0662    0.0321   -0.0048  |
  5 C              0.0479   -0.0519   -0.1020  | -0.0632   -0.0145   -0.0393  |  0.0676   -0.0014    0.0091  |
  6 C             -0.0692   -0.0114    0.0928  | -0.0220   -0.0353    0.0443  | -0.0036    0.0298   -0.0172  |
  7 C             -0.0279    0.0394   -0.0650  | -0.0002   -0.0094    0.0187  | -0.0034    0.0280   -0.0397  |
  8 C             -0.1179    0.0246    0.0332  | -0.1140    0.0149   -0.0034  |  0.0674   -0.0023    0.0191  |
  9 C              0.0009    0.0552    0.0055  | -0.0365   -0.0073    0.0356  |  0.0167    0.1007   -0.0122  |
  10 C            -0.0324    0.0912    0.0663  | -0.0274    0.0623    0.0307  |  0.0103   -0.0270   -0.0065  |
  11 C             0.0106    0.0949    0.0508  |  0.0557    0.0497    0.0348  | -0.0507   -0.0355   -0.0286  |
  12 C             0.0582   -0.1445    0.0151  | -0.0020    0.0115   -0.0330  |  0.0226   -0.0553    0.0300  |
  13 C            -0.0187   -0.0754   -0.0066  |  0.0059   -0.0645   -0.0309  | -0.0031    0.0291    0.0183  |
  14 C             0.0157    0.0421    0.1398  | -0.0591    0.0161   -0.0243  |  0.0155    0.0090    0.0970  |
  15 C             0.0494   -0.0097    0.0276  |  0.0711    0.0016    0.0338  | -0.0623   -0.0494    0.0088  |
  16 C             0.0136   -0.0069    0.0188  | -0.0044    0.0071    0.0623  | -0.0115   -0.0046   -0.0094  |
  17 C             0.0155    0.0180   -0.0486  | -0.0006    0.0249   -0.0485  |  0.0035   -0.0148    0.0267  |
  18 C            -0.0317    0.0457   -0.0816  |  0.1311   -0.0913   -0.0106  | -0.1916    0.1624   -0.1209  |
  19 C             0.0191   -0.0149    0.0218  | -0.0270   -0.0452   -0.1432  |  0.1167   -0.0445   -0.1287  |
  20 C            -0.0252    0.0425    0.0405  |  0.1291   -0.0389    0.0307  | -0.1789    0.1040   -0.0024  |
  21 C            -0.0196   -0.0103   -0.0456  |  0.0069   -0.0621   -0.0492  |  0.0240    0.0140   -0.1390  |
  22 C             0.0243   -0.0559   -0.0799  | -0.0622    0.0792    0.1774  |  0.0461   -0.0302    0.1883  |
  23 C            -0.0317    0.0095    0.1022  |  0.0186    0.0066   -0.2469  |  0.1282   -0.1427   -0.1536  |
  24 H             0.0739   -0.0312   -0.0951  | -0.0302   -0.0412   -0.0327  |  0.0543    0.0231    0.0060  |
  25 H            -0.0238   -0.0430    0.1198  | -0.0078   -0.0060    0.0540  |  0.0042   -0.0039   -0.0124  |
  26 H             0.0101    0.0202   -0.0931  |  0.0662    0.1192   -0.0840  | -0.0586   -0.0768    0.0444  |
  27 H             0.0390    0.0053   -0.1059  |  0.1080   -0.0265    0.1414  | -0.0715    0.0319   -0.1490  |
  28 H            -0.2044   -0.1403   -0.0860  | -0.1090    0.0096   -0.0063  |  0.0362   -0.0466   -0.0140  |
  29 H            -0.1784   -0.0285    0.2483  | -0.1952    0.0275    0.0151  |  0.1186   -0.0283    0.0652  |
  30 H             0.0660    0.0965    0.0546  |  0.1449    0.1448    0.0389  | -0.0694   -0.0676   -0.0281  |
  31 H             0.0118    0.0778    0.0072  |  0.0807   -0.0105   -0.0992  | -0.1060    0.0085    0.0073  |
  32 H             0.0840   -0.0347    0.0237  |  0.0597    0.1865   -0.0289  | -0.0132   -0.1482    0.0287  |
  33 H             0.0714   -0.1734    0.1151  |  0.0806   -0.0751    0.1108  | -0.0324   -0.0035   -0.0386  |
  34 H            -0.0846    0.0354    0.0126  |  0.0556   -0.0628   -0.0590  | -0.0549    0.0444    0.0449  |
  35 H             0.0124   -0.0515   -0.1678  |  0.0025   -0.0640    0.0197  |  0.0204    0.0487   -0.0590  |
  36 H            -0.0002    0.0201    0.1321  | -0.1838    0.0504   -0.0217  | -0.0671   -0.0318    0.0949  |
  37 H             0.1966   -0.3110    0.0359  |  0.1912   -0.0556    0.0412  | -0.1200   -0.2007    0.0023  |
  38 H             0.0092    0.0687   -0.2958  |  0.0557    0.0319   -0.0889  | -0.0295   -0.0012   -0.0715  |
  39 H             0.0362   -0.0885   -0.0067  |  0.0118    0.0000    0.0085  | -0.0064   -0.0919    0.0376  |
  40 H             0.0617   -0.0195    0.1532  |  0.0204    0.0131    0.0938  |  0.0019   -0.0454    0.1360  |
  41 H             0.0079   -0.0716   -0.0816  |  0.0282    0.0086    0.0838  | -0.0471   -0.1091   -0.1892  |
  42 H             0.0153   -0.0869   -0.0033  | -0.0087   -0.0501   -0.0136  |  0.0106    0.0234    0.0081  |
  43 H            -0.0173    0.0199   -0.1435  | -0.0258    0.0268   -0.1147  |  0.0188   -0.0167    0.0611  |
  44 H            -0.0248    0.0386   -0.1066  |  0.1709   -0.0630   -0.0250  | -0.2168    0.1431   -0.1089  |
  45 H             0.0610   -0.1373    0.0124  |  0.0254   -0.0675   -0.0079  | -0.0144    0.0183    0.0068  |
  46 H             0.0125    0.0387    0.0808  |  0.1584   -0.0277    0.1045  | -0.1982    0.1497    0.0527  |
  47 H             0.0192   -0.0595   -0.1014  | -0.0243    0.1050    0.3057  | -0.0412    0.0043    0.3110  |
  48 H            -0.0155   -0.0024   -0.1881  |  0.0088   -0.0134   -0.1052  | -0.0063    0.0077    0.0453  |
  49 H            -0.0434    0.0581    0.1850  |  0.0476   -0.0194   -0.3724  |  0.1517   -0.1413   -0.2312  |
                                                                                                                          
  Index:                       34                             35                             36               
  Frequency:                 628.27                         640.70                         654.46             
  Force constant:            0.8355                         1.0869                         0.9867             
  Reduced mass:              3.5925                         4.4940                         3.9098             
  IR intensity:              2.8257                         0.9998                         5.7875             
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O             -0.0278    0.0193   -0.0196  | -0.0209    0.0011    0.0098  | -0.0276    0.0576   -0.0184  |
  2 O             -0.0366    0.0224   -0.0159  | -0.0190    0.0114    0.0005  | -0.0578    0.0329   -0.0191  |
  3 O             -0.0542    0.0137    0.0521  | -0.0218    0.0694    0.0934  |  0.0613    0.0282   -0.0450  |
  4 C             -0.1276    0.0034    0.0114  |  0.1240    0.0332   -0.0008  |  0.0208    0.0446   -0.0041  |
  5 C             -0.0197   -0.0563    0.1117  |  0.0301    0.0005   -0.0996  | -0.0017   -0.0539   -0.1203  |
  6 C              0.1300   -0.0062   -0.0222  | -0.0706    0.0346   -0.0015  | -0.0239    0.0411    0.0150  |
  7 C              0.0399   -0.0461    0.0337  | -0.0356    0.0544   -0.0433  | -0.0545    0.0549   -0.0236  |
  8 C             -0.0319   -0.0703   -0.1814  |  0.1303    0.0263    0.0867  |  0.1169   -0.0387   -0.0768  |
  9 C              0.0323   -0.0282   -0.0110  | -0.0751   -0.0133    0.0014  | -0.0890    0.0285   -0.0111  |
  10 C             0.0714   -0.0668   -0.0489  |  0.0143   -0.0111    0.0096  |  0.1093   -0.0567   -0.0062  |
  11 C            -0.0583    0.1715    0.0971  |  0.0150   -0.0612   -0.0544  | -0.0232    0.0818    0.0359  |
  12 C             0.0286   -0.0364    0.0334  |  0.0063   -0.0683    0.0151  |  0.0350   -0.1543    0.0369  |
  13 C             0.0322    0.0695    0.0265  | -0.0265   -0.0053    0.0147  | -0.0132    0.0156    0.0346  |
  14 C             0.0439    0.0120    0.0503  | -0.0497    0.0892    0.0624  | -0.1082    0.0371    0.0097  |
  15 C            -0.0143    0.0635   -0.0015  | -0.0228    0.0848   -0.0550  | -0.0358   -0.0163    0.0252  |
  16 C            -0.0128   -0.0191   -0.0287  |  0.0174   -0.0055   -0.0074  |  0.0169    0.0121   -0.0381  |
  17 C             0.0183   -0.0513    0.0743  |  0.0050   -0.0161    0.0284  |  0.0472   -0.0965    0.1430  |
  18 C             0.0289   -0.0275   -0.0516  |  0.0274   -0.1944   -0.0474  |  0.0191   -0.0008    0.0860  |
  19 C            -0.0101    0.0181    0.1080  | -0.0801    0.0539    0.1805  | -0.0242   -0.0188   -0.1512  |
  20 C             0.0321    0.0368    0.0014  |  0.0221   -0.0856    0.0799  |  0.0185   -0.1197    0.0070  |
  21 C             0.0065   -0.0293   -0.1456  |  0.0787   -0.0947   -0.2526  |  0.0140    0.0016    0.1680  |
  22 C            -0.0059   -0.0275   -0.0320  | -0.0226    0.0206   -0.0785  | -0.0251    0.0708    0.0290  |
  23 C            -0.0264    0.0002   -0.0203  | -0.0267    0.0362   -0.0322  |  0.0133    0.0317   -0.0113  |
  24 H            -0.0354   -0.0726    0.1037  |  0.0339    0.0357   -0.0941  | -0.0080   -0.0280   -0.1158  |
  25 H             0.0593    0.0049   -0.0718  | -0.0571   -0.0086    0.0048  | -0.0918    0.0065   -0.0405  |
  26 H             0.1721   -0.0238   -0.0994  | -0.1544   -0.0993    0.1187  | -0.0588   -0.1206    0.0390  |
  27 H             0.0252   -0.0188    0.1429  | -0.1190    0.0460   -0.2434  | -0.1463    0.0574   -0.1841  |
  28 H             0.0084    0.0146   -0.1179  |  0.0992   -0.0133    0.0560  |  0.0969   -0.0170   -0.0625  |
  29 H             0.0075   -0.0522   -0.2582  |  0.1744    0.0053    0.1168  |  0.1673   -0.0443   -0.0904  |
  30 H            -0.0353    0.2167    0.0927  | -0.0990   -0.1936   -0.0586  |  0.0510    0.2086    0.0351  |
  31 H            -0.0091    0.1203    0.0376  |  0.0341   -0.0068    0.1342  | -0.0782    0.0596   -0.1206  |
  32 H            -0.0627   -0.2680    0.0335  |  0.0136    0.0233    0.0331  | -0.0023   -0.0686    0.0807  |
  33 H            -0.0219    0.0471   -0.2082  |  0.0387   -0.0995    0.0689  |  0.1034   -0.1959    0.0212  |
  34 H            -0.1074    0.2298    0.0762  | -0.0247   -0.0542    0.0228  | -0.1115    0.0866    0.0778  |
  35 H            -0.0660   -0.0448   -0.1493  |  0.0509    0.0737   -0.0060  |  0.0354    0.0542   -0.1465  |
  36 H             0.1129    0.0019    0.0454  |  0.0751    0.1577    0.0538  | -0.2281    0.0183    0.0108  |
  37 H             0.1883   -0.1287    0.0126  | -0.1686    0.1353   -0.0634  |  0.0844   -0.1857    0.0310  |
  38 H            -0.1577    0.0495   -0.2663  |  0.1051    0.1269    0.0824  | -0.0503    0.0440   -0.1878  |
  39 H            -0.0306   -0.0360    0.0550  |  0.0532   -0.0166   -0.1401  |  0.0665   -0.0064   -0.2164  |
  40 H            -0.0301   -0.0164   -0.0733  |  0.0567   -0.0156    0.0998  |  0.0805    0.0137    0.0875  |
  41 H            -0.0643   -0.0198   -0.0610  |  0.0911   -0.0250    0.0065  |  0.1134    0.0003    0.0024  |
  42 H             0.0244   -0.0475    0.0671  |  0.0146    0.0061    0.0163  |  0.0768   -0.1316    0.1430  |
  43 H             0.0121   -0.0490    0.0606  |  0.0136   -0.0163    0.0525  |  0.0323   -0.0939    0.1005  |
  44 H             0.0218    0.0543    0.1477  |  0.0931   -0.0159    0.2456  |  0.1083   -0.0033   -0.0695  |
  45 H             0.0268    0.1085   -0.0068  | -0.0018    0.0254    0.0151  |  0.0553    0.1475    0.0108  |
  46 H             0.0320    0.1157    0.1821  | -0.0680    0.0843    0.3364  |  0.0328   -0.1823   -0.1159  |
  47 H            -0.0125   -0.0339   -0.0687  |  0.0253    0.0080   -0.1159  |  0.0031    0.0771    0.0758  |
  48 H            -0.0358    0.0277    0.0738  | -0.0131    0.0102    0.0421  | -0.0694    0.0493    0.1106  |
  49 H            -0.0088    0.0145   -0.0703  | -0.0162   -0.0223   -0.1206  | -0.0230   -0.0140    0.0766  |
                                                                                                                          
  Index:                       37                             38                             39               
  Frequency:                 685.03                         744.40                         749.04             
  Force constant:            0.9313                         0.8629                         0.4426             
  Reduced mass:              3.3685                         2.6430                         1.3389             
  IR intensity:              11.5036                        7.3222                         7.9208             
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O              0.0392    0.1269   -0.0414  |  0.0238    0.0387   -0.0141  |  0.0043    0.0066   -0.0026  |
  2 O             -0.0383    0.0183   -0.0276  |  0.0079   -0.0045   -0.0137  |  0.0022   -0.0012   -0.0028  |
  3 O             -0.0470   -0.0313    0.0043  |  0.0613    0.0409   -0.0004  |  0.0258    0.0047    0.0019  |
  4 C             -0.0379   -0.0227   -0.0392  | -0.0103   -0.0016   -0.0291  | -0.0021    0.0029   -0.0055  |
  5 C             -0.0171    0.0198   -0.0410  |  0.0586    0.0381    0.1961  |  0.0102    0.0073    0.0416  |
  6 C             -0.1114    0.0001    0.0299  | -0.0371   -0.0141   -0.0481  | -0.0059   -0.0024   -0.0094  |
  7 C             -0.1033    0.0591    0.0174  | -0.0277    0.0180   -0.0433  | -0.0047    0.0058   -0.0147  |
  8 C              0.0089   -0.0343   -0.0753  | -0.0585    0.0300    0.0007  | -0.0134    0.0068   -0.0018  |
  9 C              0.0490   -0.0222    0.0229  |  0.0410    0.0318   -0.0149  | -0.0001    0.0145   -0.0016  |
  10 C             0.1162    0.0053    0.0548  |  0.0016    0.0318    0.0417  | -0.0010    0.0069    0.0089  |
  11 C             0.0171   -0.0385   -0.0299  |  0.0165   -0.0426   -0.0198  |  0.0045   -0.0046    0.0066  |
  12 C            -0.0532    0.0578   -0.0477  |  0.0304    0.0354    0.0145  |  0.0106   -0.0028    0.0052  |
  13 C            -0.0431   -0.0764   -0.0383  |  0.0138   -0.0601   -0.0706  |  0.0062   -0.0138   -0.0155  |
  14 C             0.0766   -0.0448   -0.0274  | -0.0402    0.0302    0.0172  | -0.0326   -0.0041   -0.0383  |
  15 C             0.0220   -0.0092   -0.0228  |  0.0114   -0.0075    0.0224  |  0.0039   -0.0208    0.0138  |
  16 C             0.0007    0.0083    0.0835  | -0.0039   -0.0094   -0.0978  | -0.0018    0.0012   -0.0081  |
  17 C             0.0858   -0.1307    0.1855  |  0.0410   -0.0466    0.0705  |  0.0081   -0.0087    0.0137  |
  18 C             0.0107    0.0187   -0.0313  | -0.0464   -0.0125   -0.0514  | -0.0147    0.0247   -0.0015  |
  19 C             0.0331   -0.0050    0.0429  | -0.0330    0.0161   -0.0084  | -0.0216    0.0006   -0.0052  |
  20 C             0.0118    0.1104   -0.0177  | -0.0467   -0.1478    0.0029  | -0.0127   -0.0274    0.0146  |
  21 C            -0.0298    0.0213   -0.0473  |  0.0313   -0.0207    0.0517  |  0.0153   -0.0208   -0.0185  |
  22 C             0.0215   -0.0477    0.0051  | -0.0396    0.0451   -0.0126  |  0.0032    0.0179   -0.0164  |
  23 C            -0.0043   -0.0212    0.0096  | -0.0049    0.0073   -0.0516  | -0.0137    0.0335    0.1283  |
  24 H             0.0272    0.0106   -0.0310  |  0.0585    0.0623    0.1838  |  0.0112    0.0130    0.0389  |
  25 H            -0.1853    0.0439   -0.0285  | -0.0184    0.0420   -0.0310  |  0.0011    0.0078   -0.0037  |
  26 H            -0.0747    0.1526   -0.0362  | -0.0216    0.1908   -0.1024  | -0.0000    0.0358   -0.0282  |
  27 H            -0.0339    0.0496    0.1102  |  0.0748    0.0089    0.1102  |  0.0170    0.0027    0.0119  |
  28 H            -0.0188   -0.0382   -0.0784  | -0.1200   -0.0920   -0.0862  | -0.0290   -0.0213   -0.0219  |
  29 H            -0.0716   -0.0269   -0.0345  | -0.0999   -0.0105    0.1598  | -0.0205   -0.0030    0.0346  |
  30 H            -0.0111   -0.0605   -0.0310  |  0.0495   -0.0670   -0.0129  |  0.0465    0.0338    0.0092  |
  31 H             0.0467   -0.0427    0.0072  |  0.0063   -0.0335   -0.0137  | -0.0203   -0.0096   -0.0514  |
  32 H             0.0801    0.2978   -0.0733  |  0.0571   -0.1876   -0.0625  |  0.0115   -0.0504   -0.0084  |
  33 H            -0.0007   -0.0352    0.2297  | -0.1343    0.1593   -0.0460  | -0.0190    0.0217   -0.0144  |
  34 H             0.1566   -0.2748   -0.1140  |  0.0383   -0.1611   -0.0627  |  0.0004   -0.0241   -0.0096  |
  35 H             0.0539    0.0401    0.2186  |  0.0488   -0.0157    0.0170  |  0.0132   -0.0057   -0.0142  |
  36 H             0.1251   -0.0162   -0.0266  | -0.0740    0.0005    0.0176  | -0.0518   -0.0135   -0.0335  |
  37 H            -0.0657    0.1390   -0.0265  |  0.0120   -0.0878    0.0204  |  0.0404   -0.0082    0.0159  |
  38 H             0.0080   -0.0720    0.1411  |  0.0784    0.0569   -0.0330  |  0.0072   -0.0137    0.0011  |
  39 H            -0.0203    0.0390    0.1400  | -0.0439   -0.0269    0.0683  | -0.0094    0.0011    0.0198  |
  40 H            -0.0261    0.0139    0.0128  | -0.0631   -0.0468   -0.1070  | -0.0120   -0.0035   -0.0138  |
  41 H            -0.0279    0.0295    0.0998  | -0.0825   -0.0728   -0.2367  | -0.0161   -0.0058   -0.0264  |
  42 H             0.1340   -0.3201    0.2403  |  0.0706   -0.1432    0.0962  |  0.0142   -0.0279    0.0187  |
  43 H             0.0333   -0.1304    0.0161  |  0.0272   -0.0525   -0.0126  |  0.0054   -0.0099   -0.0033  |
  44 H            -0.0763   -0.0586   -0.0703  |  0.0442    0.2216    0.3569  |  0.0090    0.0157   -0.0575  |
  45 H             0.0921    0.1318   -0.0091  |  0.0023   -0.0109   -0.0149  | -0.0014   -0.0046   -0.0033  |
  46 H             0.0152    0.0916   -0.0499  | -0.0185   -0.0322    0.2908  |  0.0004   -0.0490   -0.0208  |
  47 H            -0.0031   -0.0473   -0.0085  | -0.0185    0.0400   -0.0238  |  0.0224    0.0139   -0.0221  |
  48 H            -0.0791    0.0518    0.0622  | -0.0091    0.0073   -0.0061  | -0.0011    0.0010   -0.0025  |
  49 H             0.0221    0.0330   -0.0367  | -0.1158    0.0007    0.3341  |  0.2097   -0.2569   -0.9077  |
                                                                                                                          
  Index:                       40                             41                             42               
  Frequency:                 778.30                         779.34                         789.81             
  Force constant:            0.9971                         0.6813                         1.1085             
  Reduced mass:              2.7937                         1.9040                         3.0161             
  IR intensity:              3.3176                         6.1729                         2.6436             
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O             -0.0069   -0.0109    0.0021  |  0.0041    0.0058   -0.0022  | -0.0044   -0.0102    0.0102  |
  2 O             -0.0015    0.0002    0.0037  |  0.0038   -0.0017   -0.0036  | -0.0031    0.0015    0.0031  |
  3 O              0.0648   -0.0036    0.0111  |  0.0199    0.0019    0.0277  |  0.0309    0.0292    0.0045  |
  4 C              0.0011    0.0136    0.0082  | -0.0001    0.0063   -0.0015  | -0.0272    0.0217   -0.0273  |
  5 C             -0.0342   -0.0236   -0.0281  |  0.0038    0.0093    0.0512  |  0.0951    0.1140   -0.1371  |
  6 C              0.0199    0.0114    0.0163  | -0.0036   -0.0036   -0.0207  | -0.0555   -0.0353    0.1483  |
  7 C              0.0193    0.0177   -0.0285  | -0.0049    0.0065   -0.0262  | -0.0784   -0.0447    0.1753  |
  8 C              0.0117   -0.0092   -0.0074  | -0.0151    0.0138    0.0037  | -0.0367   -0.0485   -0.1416  |
  9 C             -0.0182    0.0390   -0.0066  | -0.0235    0.0153   -0.0008  |  0.0320    0.0344   -0.0057  |
  10 C            -0.0009   -0.0046   -0.0034  | -0.0047    0.0094    0.0097  |  0.0162   -0.0221   -0.0229  |
  11 C            -0.0069    0.0298    0.0535  |  0.0068   -0.0032    0.0217  |  0.0276   -0.0661   -0.0441  |
  12 C            -0.0097   -0.0491   -0.0064  |  0.0177   -0.0124    0.0127  |  0.0792    0.0681   -0.0026  |
  13 C             0.0026    0.0066    0.0039  |  0.0118   -0.0183   -0.0188  |  0.0581   -0.0069    0.0516  |
  14 C            -0.0427   -0.0740   -0.1936  | -0.0545   -0.0173   -0.0880  |  0.0077   -0.0061   -0.0066  |
  15 C             0.0075   -0.0895    0.0177  |  0.0076   -0.0406    0.0170  |  0.0341   -0.0410   -0.0038  |
  16 C             0.0017    0.0296    0.1877  | -0.0034   -0.0041   -0.0270  |  0.0143    0.0126    0.0371  |
  17 C            -0.0099    0.0127   -0.0186  |  0.0096   -0.0101    0.0169  | -0.0112    0.0257   -0.0247  |
  18 C            -0.0402    0.0701   -0.1479  | -0.0095    0.0813    0.0832  | -0.0375    0.0091   -0.0140  |
  19 C            -0.0750    0.0249    0.0867  | -0.0645    0.0144    0.0858  | -0.0114    0.0080    0.0080  |
  20 C            -0.0138   -0.0432   -0.0334  | -0.0064    0.0121    0.1061  | -0.0448   -0.0730    0.0421  |
  21 C             0.0103   -0.0215    0.0057  |  0.0333   -0.0588   -0.1103  |  0.0246   -0.0218   -0.0137  |
  22 C             0.0114    0.0534   -0.0117  |  0.0132    0.0309   -0.0238  | -0.0279    0.0135   -0.0144  |
  23 C             0.0574   -0.0152   -0.0056  |  0.0411   -0.0051   -0.0340  | -0.0227    0.0104   -0.0108  |
  24 H            -0.0233   -0.0295   -0.0246  |  0.0003    0.0124    0.0464  |  0.1040    0.1360   -0.1265  |
  25 H             0.0473   -0.0248    0.0348  |  0.0080    0.0083   -0.0109  | -0.2033    0.1042    0.0340  |
  26 H             0.0337   -0.0721   -0.0152  |  0.0018    0.0416   -0.0430  | -0.0640    0.0764    0.1263  |
  27 H            -0.0203    0.0186   -0.0944  |  0.0224    0.0015    0.0008  |  0.0553   -0.0815    0.2231  |
  28 H             0.0164    0.0136    0.0086  | -0.0354   -0.0262   -0.0249  | -0.0529   -0.0154   -0.1192  |
  29 H             0.0244   -0.0033   -0.0338  | -0.0214   -0.0001    0.0520  | -0.0307   -0.0418   -0.1568  |
  30 H             0.1100    0.2057    0.0542  |  0.0846    0.0846    0.0249  |  0.0085   -0.1128   -0.0413  |
  31 H            -0.1023    0.0066   -0.1771  | -0.0426   -0.0153   -0.1005  |  0.0205   -0.0458    0.0011  |
  32 H             0.0289    0.0909    0.0042  | -0.0021   -0.0903    0.0042  | -0.1493   -0.1989    0.0809  |
  33 H             0.0764   -0.1251    0.0751  | -0.0083    0.0187   -0.0454  | -0.1206    0.2469   -0.2185  |
  34 H             0.0247    0.0223   -0.0122  | -0.0220   -0.0174    0.0009  | -0.2051    0.3389    0.1361  |
  35 H             0.0146    0.0175   -0.0039  |  0.0149   -0.0154   -0.0457  | -0.0663   -0.1500   -0.3189  |
  36 H             0.0085   -0.0603   -0.1744  | -0.0015   -0.0431   -0.0787  |  0.0176   -0.0109   -0.0058  |
  37 H             0.1322    0.1598    0.0291  |  0.0873    0.0347    0.0228  | -0.0862    0.0572   -0.0117  |
  38 H            -0.0982   -0.1943    0.1284  |  0.0002   -0.0462    0.0236  |  0.1033   -0.0379    0.1395  |
  39 H            -0.0070    0.0045    0.2284  | -0.0054    0.0283   -0.0449  |  0.0112   -0.0136    0.0637  |
  40 H            -0.0000    0.0189    0.2108  | -0.0050    0.0156   -0.0814  |  0.0043   -0.0032    0.0575  |
  41 H            -0.0391    0.0137    0.1375  |  0.0048    0.0383    0.0425  | -0.0099   -0.0175   -0.0229  |
  42 H            -0.0178    0.0277   -0.0210  |  0.0181   -0.0304    0.0211  | -0.0289    0.0450   -0.0261  |
  43 H            -0.0065    0.0128   -0.0054  |  0.0071   -0.0116   -0.0015  | -0.0306    0.0352   -0.0266  |
  44 H             0.0577    0.3376    0.3146  | -0.0028   -0.2336   -0.6529  |  0.0067    0.0282   -0.0304  |
  45 H            -0.0047   -0.0082    0.0024  | -0.0050   -0.0084   -0.0043  |  0.0099    0.0383    0.0072  |
  46 H             0.0808    0.0739    0.3487  | -0.0010   -0.2336   -0.4468  | -0.0325   -0.0910    0.0090  |
  47 H             0.0655    0.0148   -0.1473  |  0.0422    0.0370    0.0234  | -0.0244    0.0210    0.0185  |
  48 H             0.0034   -0.0035   -0.0036  | -0.0004    0.0011   -0.0035  |  0.0129   -0.0101   -0.0092  |
  49 H            -0.0055   -0.0381    0.1964  | -0.0408    0.0452    0.2968  | -0.0440   -0.0487    0.0151  |
                                                                                                                          
  Index:                       43                             44                             45               
  Frequency:                 819.16                         832.40                         834.17             
  Force constant:            1.1715                         0.6062                         0.9124             
  Reduced mass:              2.9631                         1.4849                         2.2256             
  IR intensity:              6.2888                         8.9463                         4.6975             
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O              0.0059    0.0080   -0.0032  | -0.0111   -0.0150    0.0094  | -0.0204   -0.0275    0.0169  |
  2 O              0.0072   -0.0019   -0.0083  | -0.0066    0.0012    0.0080  | -0.0108    0.0017    0.0132  |
  3 O             -0.0553   -0.1166    0.0035  |  0.0045   -0.0094   -0.0129  | -0.0151   -0.0441    0.0196  |
  4 C              0.0063    0.0150   -0.0037  | -0.0007   -0.0057   -0.0151  | -0.0004   -0.0045   -0.0272  |
  5 C             -0.0079    0.0592   -0.0037  |  0.0229   -0.0089    0.0348  |  0.0319   -0.0056    0.0670  |
  6 C             -0.0050   -0.0106   -0.0606  | -0.0295    0.0011    0.1009  | -0.0527    0.0012    0.1735  |
  7 C             -0.0345   -0.0092    0.0189  | -0.0000    0.0110   -0.0107  | -0.0063    0.0219   -0.0223  |
  8 C             -0.0289    0.0330    0.0217  |  0.0415   -0.0244   -0.0502  |  0.0732   -0.0371   -0.0882  |
  9 C             -0.0856   -0.0255    0.0166  |  0.0251   -0.0022    0.0080  |  0.0236   -0.0136    0.0147  |
  10 C            -0.0095    0.0118    0.0049  |  0.0111   -0.0067    0.0037  |  0.0184   -0.0094    0.0085  |
  11 C             0.0322   -0.0289   -0.0025  | -0.0025   -0.0078    0.0028  |  0.0028   -0.0169    0.0119  |
  12 C             0.0628   -0.0060    0.0513  | -0.0084    0.0103   -0.0337  | -0.0025    0.0117   -0.0500  |
  13 C             0.0634   -0.0441   -0.0201  | -0.0175    0.0135    0.0000  | -0.0155    0.0130   -0.0076  |
  14 C            -0.1393    0.0369   -0.0419  | -0.0205    0.0143    0.0039  | -0.0790    0.0294   -0.0217  |
  15 C             0.0167    0.0094    0.0044  | -0.0153    0.0175    0.0060  | -0.0226    0.0282    0.0101  |
  16 C            -0.0143   -0.0091   -0.0182  |  0.0023   -0.0064   -0.0374  |  0.0018   -0.0139   -0.0549  |
  17 C             0.0187   -0.0202    0.0367  | -0.0145    0.0261   -0.0333  | -0.0229    0.0451   -0.0543  |
  18 C             0.0358   -0.0934   -0.0016  | -0.0037   -0.0095    0.0099  |  0.0029   -0.0381    0.0053  |
  19 C            -0.0555    0.0032    0.0111  | -0.0064   -0.0039   -0.0114  | -0.0466    0.0092    0.0218  |
  20 C             0.0334    0.1520   -0.0846  | -0.0072    0.0052    0.0136  | -0.0021    0.0378   -0.0250  |
  21 C            -0.0704    0.0284    0.0160  |  0.0025   -0.0085   -0.0200  | -0.0275    0.0025    0.0157  |
  22 C             0.0985    0.0511    0.0430  | -0.0216    0.0375    0.1159  |  0.0603    0.0190   -0.0971  |
  23 C             0.1557   -0.0531    0.0465  |  0.0126   -0.0024    0.0007  |  0.0758   -0.0214    0.0221  |
  24 H            -0.0331    0.1119   -0.0063  |  0.0576   -0.0226    0.0365  |  0.0892   -0.0189    0.0692  |
  25 H            -0.0544    0.0943   -0.0906  |  0.0071   -0.0340    0.1195  |  0.0102   -0.0415    0.2059  |
  26 H            -0.0817    0.1111    0.0258  |  0.0658   -0.0320   -0.0564  |  0.1077   -0.0384   -0.1054  |
  27 H             0.0388   -0.0254    0.0645  |  0.0081    0.0069   -0.0093  |  0.0217    0.0108   -0.0144  |
  28 H            -0.0607   -0.0199   -0.0173  |  0.0443   -0.0288   -0.0519  |  0.0713   -0.0590   -0.1012  |
  29 H            -0.0379    0.0162    0.0780  |  0.0528   -0.0299   -0.0364  |  0.0944   -0.0521   -0.0479  |
  30 H             0.0796   -0.0048    0.0020  |  0.0348    0.0232    0.0050  |  0.0906    0.0615    0.0168  |
  31 H             0.0085   -0.0292   -0.0490  |  0.0019   -0.0229   -0.0382  | -0.0036   -0.0463   -0.0943  |
  32 H            -0.1252   -0.2775    0.1018  |  0.0950    0.1034   -0.0766  |  0.1516    0.1352   -0.1183  |
  33 H            -0.0969    0.1518   -0.1923  |  0.0282   -0.0385    0.0880  |  0.0356   -0.0493    0.1283  |
  34 H            -0.1995    0.1023    0.1031  |  0.1203   -0.0084   -0.0738  |  0.1814    0.0078   -0.1172  |
  35 H             0.0015   -0.1159   -0.2861  |  0.0201    0.0558    0.1002  |  0.0413    0.0762    0.1162  |
  36 H            -0.1935    0.1046   -0.0371  | -0.0423    0.0146    0.0042  | -0.1052    0.0388   -0.0188  |
  37 H             0.0623    0.0405    0.0078  |  0.0358   -0.0501    0.0081  |  0.0835   -0.0544    0.0160  |
  38 H             0.1125    0.0771    0.0028  | -0.0015    0.0485   -0.0649  |  0.0314    0.1010   -0.1076  |
  39 H             0.0316   -0.0160   -0.1859  | -0.0174    0.0093    0.0269  | -0.0261    0.0188    0.0287  |
  40 H             0.0453    0.0154    0.0303  | -0.0256   -0.0114   -0.0769  | -0.0392   -0.0149   -0.1314  |
  41 H             0.0689    0.0181    0.0711  | -0.0262   -0.0070   -0.0544  | -0.0367    0.0010   -0.0545  |
  42 H             0.0381   -0.0375    0.0343  | -0.0331    0.0242   -0.0239  | -0.0534    0.0357   -0.0363  |
  43 H             0.0110   -0.0191    0.0114  | -0.0208    0.0283   -0.0326  | -0.0372    0.0496   -0.0609  |
  44 H            -0.0747   -0.0566    0.2436  | -0.0255   -0.0382   -0.0190  | -0.0596   -0.0334    0.1164  |
  45 H            -0.0108   -0.0088   -0.0090  | -0.0015    0.0066    0.0090  | -0.0065    0.0078    0.0151  |
  46 H            -0.0754    0.2594    0.0266  | -0.0266   -0.0125   -0.0526  | -0.0460    0.0709   -0.0044  |
  47 H             0.1620   -0.0308   -0.2678  |  0.1950   -0.2015   -0.8546  | -0.1118    0.2020    0.6612  |
  48 H            -0.0005    0.0036    0.0009  |  0.0090   -0.0102   -0.0111  |  0.0177   -0.0190   -0.0215  |
  49 H             0.1879    0.1043    0.0570  |  0.0098   -0.0005    0.0111  |  0.0809    0.0202    0.0335  |
                                                                                                                          
  Index:                       46                             47                             48               
  Frequency:                 857.90                         883.70                         891.86             
  Force constant:            0.9266                         0.8774                         0.6498             
  Reduced mass:              2.1369                         1.9069                         1.3866             
  IR intensity:              1.8706                         2.0281                         2.1830             
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O             -0.0324   -0.0389    0.0190  |  0.0151    0.0144   -0.0147  | -0.0226   -0.0262    0.0129  |
  2 O              0.0002   -0.0006    0.0007  | -0.0024   -0.0010    0.0023  |  0.0062   -0.0011   -0.0050  |
  3 O             -0.0067    0.0048   -0.0037  | -0.0256   -0.0363    0.0047  |  0.0013    0.0149   -0.0024  |
  4 C             -0.0037    0.0671   -0.0177  |  0.0175    0.0349    0.0041  | -0.0085   -0.0047    0.0024  |
  5 C             -0.0963   -0.0207    0.1176  |  0.0076    0.0216    0.0169  | -0.0121   -0.0161   -0.0105  |
  6 C             -0.0206    0.0019    0.0737  |  0.0646    0.0438   -0.0225  | -0.0080   -0.0123   -0.0035  |
  7 C             -0.0230   -0.0032   -0.0028  |  0.0487    0.0470    0.0984  | -0.0139   -0.0314   -0.0190  |
  8 C              0.0580    0.0589   -0.0693  | -0.0976   -0.0609   -0.0434  |  0.0362    0.0693   -0.0074  |
  9 C             -0.1171    0.0002    0.0078  |  0.0237    0.0232    0.0098  | -0.0064    0.0180   -0.0034  |
  10 C             0.0110    0.0119   -0.0061  |  0.0025   -0.0228    0.0086  |  0.0006    0.0257   -0.0179  |
  11 C             0.0531    0.0601   -0.0590  |  0.0388    0.0430   -0.0375  | -0.0204   -0.0220    0.0145  |
  12 C             0.0177   -0.0489    0.0021  | -0.0456   -0.0806    0.0287  |  0.0048    0.0121   -0.0122  |
  13 C             0.0501   -0.0122   -0.0389  | -0.0197   -0.0274   -0.0412  |  0.0074    0.0228    0.0185  |
  14 C             0.0277   -0.0416    0.0259  | -0.0112   -0.0180    0.0214  |  0.0171    0.0041   -0.0174  |
  15 C             0.0597   -0.0700   -0.0367  |  0.0298   -0.0260   -0.0190  | -0.0024   -0.0042    0.0100  |
  16 C            -0.0409   -0.0014   -0.0122  |  0.0102    0.0123   -0.0307  | -0.0043    0.0088    0.0025  |
  17 C            -0.0016    0.0110   -0.0049  | -0.0058    0.0213   -0.0161  |  0.0040   -0.0175    0.0173  |
  18 C             0.0195    0.0520   -0.0078  | -0.0022   -0.0267   -0.0289  |  0.0050   -0.0477   -0.0601  |
  19 C             0.0169   -0.0028   -0.0126  | -0.0290    0.0161   -0.0152  |  0.0185   -0.0053   -0.0002  |
  20 C             0.0381    0.0072   -0.0222  | -0.0085    0.0032    0.0674  |  0.0017    0.0491    0.0858  |
  21 C             0.0003    0.0055    0.0048  | -0.0139   -0.0157   -0.0017  |  0.0084    0.0098    0.0046  |
  22 C            -0.0050   -0.0146    0.0048  |  0.0042    0.0703   -0.0145  |  0.0002   -0.0357    0.0085  |
  23 C            -0.0186    0.0052   -0.0037  |  0.0521   -0.0114    0.0140  | -0.0275    0.0060   -0.0075  |
  24 H            -0.1006   -0.0444    0.1060  |  0.0237    0.0796    0.0207  | -0.0221   -0.0417   -0.0113  |
  25 H            -0.0083    0.0683    0.0784  |  0.0333    0.0821   -0.0380  | -0.0135   -0.0196   -0.0092  |
  26 H             0.0448    0.0680   -0.0844  | -0.0545   -0.2431    0.2790  |  0.0252    0.0924   -0.0922  |
  27 H             0.0528   -0.0172    0.0629  | -0.1998    0.0926   -0.1345  |  0.0787   -0.0436    0.0854  |
  28 H            -0.0027   -0.1736   -0.2264  | -0.1252    0.1232    0.0762  |  0.0368   -0.1479   -0.1492  |
  29 H             0.1147   -0.0428    0.2103  | -0.0733   -0.0053   -0.2230  |  0.0201   -0.0045    0.2279  |
  30 H            -0.1820   -0.2952   -0.0629  | -0.1197   -0.1622   -0.0414  |  0.0496    0.0691    0.0165  |
  31 H             0.0057    0.2089    0.3350  |  0.0234    0.1270    0.2063  | -0.0259   -0.0532   -0.0967  |
  32 H             0.0523   -0.0410   -0.0203  |  0.0673    0.0643   -0.0111  | -0.0064    0.0253    0.0002  |
  33 H             0.0829   -0.0920   -0.0101  | -0.0250   -0.1214    0.1919  |  0.0324   -0.0057   -0.0279  |
  34 H             0.0394    0.0917   -0.0511  |  0.0904   -0.1255   -0.0818  | -0.0183    0.0578    0.0248  |
  35 H             0.0511   -0.0134   -0.1218  |  0.0423    0.0414    0.0710  | -0.0175   -0.0051   -0.0121  |
  36 H             0.0368    0.0008    0.0227  | -0.0457   -0.0054    0.0199  |  0.0164    0.0223   -0.0158  |
  37 H            -0.2572    0.1663   -0.0546  | -0.1605    0.0500   -0.0313  |  0.0640    0.0063    0.0151  |
  38 H             0.0430   -0.1845    0.3075  |  0.0541   -0.0569    0.1412  | -0.0209   -0.0101   -0.0128  |
  39 H             0.0293   -0.0517   -0.2305  | -0.0099   -0.0084    0.0578  |  0.0058   -0.0212   -0.0137  |
  40 H             0.0726    0.0215    0.1495  | -0.0228   -0.0266    0.0158  |  0.0121   -0.0019    0.0645  |
  41 H             0.0840    0.0025    0.0672  | -0.0307   -0.0482   -0.1440  |  0.0081   -0.0199   -0.0323  |
  42 H            -0.0068   -0.0014    0.0018  | -0.0255   -0.0138    0.0047  |  0.0184    0.0003    0.0043  |
  43 H            -0.0078    0.0114   -0.0240  | -0.0183    0.0201   -0.0521  |  0.0191   -0.0209    0.0334  |
  44 H             0.0907    0.0632   -0.1067  |  0.0058    0.1093    0.2729  |  0.0421    0.2156    0.4838  |
  45 H            -0.0204    0.0144    0.0117  |  0.0033   -0.0311   -0.0097  | -0.0111    0.0162    0.0086  |
  46 H             0.0995    0.0244    0.1000  | -0.0206   -0.2022   -0.4105  | -0.0510   -0.2512   -0.6614  |
  47 H             0.0025   -0.0159   -0.0036  | -0.0659    0.0710   -0.0277  |  0.0218   -0.0304    0.0342  |
  48 H             0.0117   -0.0091   -0.0135  |  0.0170   -0.0150   -0.0206  | -0.0086    0.0092    0.0085  |
  49 H            -0.0129    0.0122   -0.0162  |  0.0552    0.0038    0.0060  | -0.0214    0.0151   -0.0169  |
                                                                                                                          
  Index:                       49                             50                             51               
  Frequency:                 893.83                         900.73                         910.02             
  Force constant:            1.1520                         1.0953                         1.0396             
  Reduced mass:              2.4473                         2.2913                         2.1306             
  IR intensity:              4.8621                         3.4893                         14.0025            
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O              0.0166    0.0075   -0.0051  |  0.0611    0.0923   -0.0305  |  0.0482    0.0884   -0.0363  |
  2 O             -0.0260    0.0022    0.0175  |  0.0000    0.0064    0.0052  |  0.0287    0.0031   -0.0086  |
  3 O              0.0408    0.0573   -0.0059  | -0.0372   -0.0421    0.0035  |  0.0555    0.0489   -0.0011  |
  4 C             -0.0031   -0.0270   -0.0043  | -0.0170   -0.0265   -0.0115  |  0.0056    0.0406    0.0035  |
  5 C             -0.0362    0.0589    0.0502  | -0.0154   -0.0226    0.0111  |  0.0166    0.0169    0.0341  |
  6 C             -0.0025    0.0200    0.0387  | -0.0813   -0.0359    0.0485  | -0.0067    0.0035    0.0607  |
  7 C             -0.0387    0.0932   -0.0833  | -0.0279   -0.0395   -0.1029  |  0.0517    0.0056    0.0370  |
  8 C              0.0410   -0.1409    0.0311  |  0.0307   -0.0825    0.1159  | -0.0708    0.0079   -0.0009  |
  9 C             -0.0526    0.0077    0.0099  | -0.0058   -0.0108   -0.0043  | -0.0299    0.0069    0.0226  |
  10 C             0.0188   -0.0271    0.0681  | -0.0318   -0.0567    0.0093  | -0.0463   -0.0539   -0.0419  |
  11 C            -0.0172   -0.0104    0.0286  |  0.0271    0.0714   -0.0142  | -0.0044   -0.0312    0.0011  |
  12 C             0.0197    0.0017    0.0468  |  0.0531    0.0518   -0.0316  |  0.0065   -0.0307   -0.0066  |
  13 C             0.0624   -0.1036   -0.0659  |  0.0125    0.0299    0.0310  | -0.0077    0.0102   -0.0104  |
  14 C             0.0053    0.0054   -0.0214  |  0.0239   -0.0346    0.0340  | -0.0475    0.0243   -0.0326  |
  15 C            -0.0190   -0.0174   -0.0104  | -0.0027    0.0039   -0.0200  |  0.0199   -0.0296    0.0084  |
  16 C            -0.0196    0.0004   -0.0134  | -0.0034   -0.0067    0.0101  | -0.0149   -0.0022   -0.0320  |
  17 C             0.0124    0.0874   -0.0305  | -0.0278   -0.0550   -0.0340  | -0.0628   -0.1235   -0.0410  |
  18 C             0.0106   -0.0186   -0.0193  | -0.0040    0.0308   -0.0357  |  0.0054   -0.0198    0.0032  |
  19 C             0.0405   -0.0302    0.0158  | -0.0197    0.0247   -0.0253  |  0.0069   -0.0344    0.0274  |
  20 C             0.0148    0.0556    0.0039  |  0.0020   -0.0277    0.0435  |  0.0070    0.0571   -0.0280  |
  21 C             0.0232    0.0246    0.0067  | -0.0162   -0.0182   -0.0025  |  0.0151    0.0158    0.0058  |
  22 C            -0.0011   -0.1168    0.0264  | -0.0062    0.0945   -0.0212  |  0.0109   -0.1055    0.0236  |
  23 C            -0.0849    0.0195   -0.0228  |  0.0587   -0.0125    0.0161  | -0.0644    0.0150   -0.0179  |
  24 H            -0.0430    0.1373    0.0470  | -0.0047   -0.0788    0.0081  |  0.0383    0.0300    0.0346  |
  25 H             0.0926    0.0760    0.1090  | -0.0147   -0.1008    0.0898  |  0.0128   -0.0160    0.0733  |
  26 H            -0.0119    0.0051   -0.0772  |  0.0442    0.1813   -0.2328  |  0.0388   -0.1614    0.0983  |
  27 H            -0.0967    0.1021   -0.1234  |  0.1812   -0.0866    0.0612  | -0.0024   -0.0068   -0.1190  |
  28 H             0.0908    0.2597    0.2961  |  0.0623    0.2280    0.3183  | -0.1327    0.0025   -0.0100  |
  29 H             0.0440    0.0081   -0.4241  |  0.0696    0.0239   -0.2483  | -0.0026   -0.0137    0.0151  |
  30 H             0.0212    0.1218    0.0234  | -0.1123   -0.1297   -0.0189  |  0.0469    0.0269    0.0044  |
  31 H            -0.0458   -0.0353   -0.1003  |  0.0668    0.1183    0.2173  | -0.0646   -0.0220   -0.0809  |
  32 H            -0.0677   -0.1453    0.0628  | -0.0236   -0.0714   -0.0124  |  0.0785   -0.0009   -0.0490  |
  33 H            -0.1253    0.1159   -0.0293  |  0.0277    0.0919   -0.1726  |  0.0063   -0.0404    0.0543  |
  34 H            -0.0646    0.0110   -0.0103  | -0.0527    0.1040    0.0519  |  0.0650    0.0245   -0.0528  |
  35 H             0.0343   -0.1319   -0.2202  |  0.0008    0.0144   -0.0554  |  0.0397    0.0612    0.0190  |
  36 H             0.0209    0.0656   -0.0202  |  0.0223   -0.0670    0.0305  | -0.0703    0.0969   -0.0284  |
  37 H             0.0092    0.0575   -0.0058  | -0.1117   -0.0132   -0.0273  |  0.0356    0.0693    0.0109  |
  38 H            -0.0473   -0.0503    0.0345  | -0.0669   -0.0505    0.0131  |  0.0776   -0.0113    0.0840  |
  39 H             0.0170   -0.0248   -0.1295  |  0.0005   -0.0038   -0.0053  |  0.0080   -0.0184   -0.1018  |
  40 H             0.0325    0.0071    0.0706  |  0.0067    0.0075   -0.0103  |  0.0169   -0.0008    0.0279  |
  41 H             0.0442   -0.0038    0.0180  |  0.0055    0.0155    0.0501  |  0.0245   -0.0086   -0.0199  |
  42 H            -0.0436   -0.1164    0.0706  |  0.0131    0.2062   -0.1452  |  0.0351    0.3847   -0.2677  |
  43 H            -0.1066    0.1060   -0.2484  |  0.0626   -0.0507    0.2514  |  0.1434   -0.1278    0.5068  |
  44 H             0.0037    0.0492    0.1402  |  0.0723    0.1449    0.1101  | -0.0458   -0.0421    0.0280  |
  45 H            -0.0381   -0.0881   -0.0157  |  0.0850    0.0711   -0.0080  |  0.1251    0.1377    0.0022  |
  46 H            -0.0314   -0.0005   -0.1848  |  0.0747   -0.1696   -0.1793  | -0.0550    0.1085    0.0051  |
  47 H             0.1386   -0.1151    0.0703  | -0.1531    0.0965   -0.0573  |  0.2208   -0.1079    0.0823  |
  48 H             0.0730   -0.0683   -0.0915  | -0.0866    0.0703    0.1213  | -0.1646    0.1428    0.2179  |
  49 H            -0.0867   -0.0034   -0.0189  |  0.0632    0.0061    0.0018  | -0.0760   -0.0305    0.0019  |
                                                                                                                          
  Index:                       52                             53                             54               
  Frequency:                 931.63                         942.77                         949.41             
  Force constant:            1.1286                         1.0279                         0.9110             
  Reduced mass:              2.2071                         1.9628                         1.7155             
  IR intensity:              2.9230                         3.3819                         9.0000             
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O             -0.0009    0.0065   -0.0052  |  0.0182    0.0101    0.0040  | -0.0006   -0.0010    0.0004  |
  2 O              0.0119   -0.0001   -0.0035  | -0.0159   -0.0016    0.0026  |  0.0028   -0.0005   -0.0016  |
  3 O             -0.1152   -0.0533   -0.0119  | -0.0059   -0.0018   -0.0015  | -0.0171   -0.0111    0.0006  |
  4 C             -0.0180   -0.0006    0.0317  |  0.0192    0.0239    0.0360  | -0.0089    0.0095    0.0236  |
  5 C             -0.0114    0.0177    0.0249  |  0.0845   -0.0445    0.0056  |  0.0401   -0.0114    0.0017  |
  6 C              0.0368    0.0053    0.0362  | -0.0627   -0.0657   -0.0275  |  0.0061   -0.0060    0.0137  |
  7 C             -0.0042    0.0729   -0.0434  |  0.0473   -0.0382   -0.0124  |  0.0325    0.0581    0.0191  |
  8 C              0.0044    0.0136   -0.0231  | -0.0624   -0.0377   -0.0166  | -0.0190    0.0128   -0.0263  |
  9 C             -0.0179    0.0772   -0.0105  | -0.0523    0.0396    0.0370  | -0.0528   -0.0861    0.0330  |
  10 C            -0.0096   -0.0026   -0.0105  | -0.0040   -0.0083    0.0015  |  0.0027   -0.0031   -0.0105  |
  11 C            -0.0772   -0.0775    0.0424  | -0.0207    0.0165    0.0331  | -0.0366   -0.0571    0.0159  |
  12 C            -0.0113    0.0085    0.0103  |  0.0733    0.0369   -0.0528  |  0.0260    0.0474    0.0097  |
  13 C             0.0323   -0.0599   -0.0164  | -0.0835    0.1002    0.0634  | -0.0316   -0.0297   -0.0070  |
  14 C             0.1169    0.0174   -0.0075  | -0.0042    0.0136   -0.0167  |  0.0343    0.0276    0.0484  |
  15 C             0.0207   -0.0399   -0.0049  |  0.0309   -0.0664   -0.0247  |  0.0130    0.0149   -0.0068  |
  16 C            -0.0087    0.0616   -0.0176  | -0.0397    0.0302   -0.0494  | -0.0452   -0.0935    0.0004  |
  17 C            -0.0219   -0.0347   -0.0141  |  0.0362    0.0491    0.0297  | -0.0042   -0.0018   -0.0017  |
  18 C             0.0160   -0.0576    0.0534  |  0.0077   -0.0251    0.0108  | -0.0067    0.0884   -0.0809  |
  19 C             0.0629    0.0605   -0.0201  |  0.0036    0.0006    0.0070  |  0.0125    0.0113   -0.0209  |
  20 C            -0.0045   -0.0754    0.0154  |  0.0041    0.0128   -0.0105  |  0.0226   -0.0186    0.0177  |
  21 C             0.0043    0.0242   -0.0072  |  0.0026    0.0117    0.0017  | -0.0050   -0.0119   -0.0018  |
  22 C            -0.0059    0.0506   -0.0105  |  0.0076   -0.0205    0.0043  | -0.0106    0.0369   -0.0086  |
  23 C             0.0400   -0.0158    0.0132  | -0.0061    0.0004   -0.0013  |  0.0149   -0.0016    0.0043  |
  24 H            -0.0357    0.0059    0.0205  |  0.1334   -0.1585    0.0071  |  0.0501   -0.0061    0.0031  |
  25 H             0.1280   -0.0179    0.1034  | -0.1018   -0.2427   -0.0659  |  0.0163   -0.0423    0.0199  |
  26 H            -0.0001   -0.0486   -0.0087  | -0.0477   -0.0153    0.0668  |  0.0361   -0.1935    0.0892  |
  27 H            -0.0775    0.0812   -0.1172  |  0.1478   -0.0964   -0.1123  | -0.1159    0.0705   -0.1808  |
  28 H             0.0279   -0.0623   -0.0695  | -0.0721    0.0688    0.0532  | -0.0075   -0.0444   -0.0617  |
  29 H             0.0042   -0.0111    0.0541  | -0.0459   -0.0050   -0.1216  | -0.0201   -0.0065    0.0347  |
  30 H             0.0215    0.2669    0.0319  | -0.0550    0.1150    0.0212  |  0.0055    0.1396    0.0087  |
  31 H            -0.0941   -0.1678   -0.2873  | -0.0849    0.0236   -0.0560  |  0.0003   -0.1272   -0.1543  |
  32 H            -0.0267   -0.0025    0.0180  |  0.0861   -0.0925   -0.0922  |  0.0080   -0.1061   -0.0190  |
  33 H            -0.0340    0.0203    0.0265  |  0.0718    0.0535   -0.1575  | -0.0991    0.1382   -0.0380  |
  34 H            -0.0231    0.0672   -0.0069  |  0.0413   -0.1269    0.0293  | -0.0007   -0.1050   -0.0080  |
  35 H            -0.0369   -0.1299   -0.0929  |  0.0178    0.2009    0.2326  | -0.0186   -0.0119    0.0664  |
  36 H             0.1880    0.0954   -0.0110  | -0.0133    0.1885   -0.0172  |  0.0666    0.0855    0.0406  |
  37 H             0.0474    0.1404    0.0032  | -0.0506    0.2048   -0.0228  |  0.0353    0.0536   -0.0041  |
  38 H            -0.0272   -0.1205    0.1507  |  0.0055   -0.1590    0.2347  |  0.0472    0.0343    0.0056  |
  39 H             0.0218   -0.1067   -0.0055  |  0.0416   -0.1079   -0.2398  |  0.0198    0.0843   -0.3569  |
  40 H             0.0288   -0.0338    0.3195  |  0.0741   -0.0044    0.2675  |  0.0704    0.0792   -0.2520  |
  41 H             0.0038   -0.1413   -0.3087  |  0.0764   -0.0873   -0.1551  |  0.1300    0.2053    0.5364  |
  42 H             0.0203    0.1236   -0.0882  | -0.0407   -0.2092    0.1513  | -0.0027    0.0070   -0.0059  |
  43 H             0.0285   -0.0281    0.1547  | -0.0198    0.0234   -0.2497  |  0.0009   -0.0022    0.0086  |
  44 H             0.0996   -0.0611   -0.0986  |  0.0356   -0.0049    0.0068  |  0.0665    0.1872    0.0393  |
  45 H             0.0242    0.0291    0.0046  | -0.0036   -0.0124   -0.0026  |  0.0168    0.0264    0.0049  |
  46 H            -0.0715   -0.0006    0.0947  | -0.0523    0.0600    0.0209  |  0.2236   -0.1455   -0.0010  |
  47 H            -0.3234    0.0606   -0.0873  |  0.0387   -0.0192    0.0191  | -0.1175    0.0391   -0.0383  |
  48 H            -0.0550    0.0479    0.0669  |  0.0938   -0.0805   -0.1134  | -0.0034    0.0036    0.0033  |
  49 H             0.1005    0.1953   -0.0380  |  0.0029    0.0322   -0.0040  |  0.0180    0.0061   -0.0061  |
                                                                                                                          
  Index:                       55                             56                             57               
  Frequency:                 968.36                         996.12                         1000.20            
  Force constant:            1.1001                         1.1820                         1.0801             
  Reduced mass:              1.9913                         2.0218                         1.8326             
  IR intensity:              12.7962                        7.4610                         11.0243            
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O              0.0064    0.0100   -0.0032  | -0.0220   -0.0211    0.0041  | -0.0128   -0.0127    0.0072  |
  2 O             -0.0114    0.0034    0.0084  |  0.0182   -0.0031   -0.0049  |  0.0247   -0.0053   -0.0111  |
  3 O             -0.0401   -0.0067   -0.0071  |  0.0255    0.0025    0.0049  |  0.0247    0.0070    0.0028  |
  4 C              0.0071   -0.0085   -0.0769  | -0.0193   -0.0578   -0.0054  |  0.0046   -0.0675    0.0163  |
  5 C              0.0239    0.0735    0.0102  |  0.1320    0.0464   -0.0551  |  0.0429   -0.0401    0.0012  |
  6 C             -0.0612    0.0452    0.0052  |  0.0889    0.0594   -0.0293  |  0.0051   -0.0040    0.0220  |
  7 C              0.0452   -0.1222    0.0681  | -0.0814   -0.0673   -0.0175  |  0.0217    0.0673    0.0118  |
  8 C              0.0256   -0.0073    0.0302  |  0.0356   -0.0182    0.0066  |  0.0071    0.0138   -0.0443  |
  9 C             -0.0451    0.0164   -0.0282  |  0.0101    0.0054    0.0673  | -0.0298    0.0101   -0.0569  |
  10 C             0.0153   -0.0244    0.0215  |  0.0026    0.0584    0.0286  | -0.0035    0.0477    0.0093  |
  11 C            -0.0206   -0.0156   -0.0125  |  0.0045    0.0540    0.0561  |  0.0713    0.0341   -0.0070  |
  12 C             0.0039   -0.0664    0.0737  | -0.0635   -0.0276    0.0227  |  0.0611    0.0767    0.0153  |
  13 C            -0.0349    0.0576   -0.0941  | -0.0239   -0.0105   -0.0008  | -0.0584   -0.0451   -0.0147  |
  14 C             0.0549   -0.0127   -0.0450  | -0.0069   -0.0129    0.0278  |  0.0018   -0.0860   -0.0221  |
  15 C            -0.0393    0.0252    0.0455  |  0.0076   -0.0341   -0.0552  | -0.0605    0.0671   -0.0109  |
  16 C            -0.0465    0.0089    0.0273  | -0.0510   -0.0086   -0.0619  | -0.0429    0.0612    0.0473  |
  17 C             0.0011    0.0143   -0.0207  | -0.0249   -0.0278   -0.0115  | -0.0271   -0.0210    0.0014  |
  18 C             0.0064   -0.0105    0.0003  | -0.0060    0.0111   -0.0161  |  0.0041   -0.0141    0.0195  |
  19 C             0.0393    0.0262    0.0038  | -0.0281   -0.0219   -0.0005  | -0.0257   -0.0213    0.0032  |
  20 C             0.0036   -0.0259    0.0090  | -0.0034    0.0102   -0.0078  |  0.0028    0.0232   -0.0059  |
  21 C             0.0137    0.0186   -0.0032  | -0.0150   -0.0197    0.0008  | -0.0103   -0.0081    0.0036  |
  22 C            -0.0004   -0.0101    0.0021  | -0.0068    0.0283   -0.0091  | -0.0035    0.0141   -0.0048  |
  23 C             0.0030   -0.0042    0.0015  |  0.0041    0.0034    0.0002  | -0.0023    0.0032   -0.0016  |
  24 H            -0.0297    0.2712    0.0064  |  0.1952    0.0941   -0.0370  | -0.0321   -0.1047   -0.0120  |
  25 H            -0.1737    0.2466   -0.0749  |  0.1432    0.1042    0.0220  |  0.1134   -0.1080    0.0999  |
  26 H             0.2097   -0.0867   -0.0969  |  0.0948    0.1993   -0.2543  |  0.0060   -0.1361    0.0872  |
  27 H             0.0977   -0.1138    0.1694  | -0.0678    0.0134    0.3772  | -0.2022    0.1284   -0.0705  |
  28 H            -0.0575    0.0321    0.0459  |  0.1445   -0.0020    0.0268  |  0.1374   -0.0752   -0.0890  |
  29 H             0.0528   -0.0012   -0.0128  | -0.0942    0.0208   -0.0211  | -0.1428    0.0220    0.0340  |
  30 H             0.1837   -0.1060    0.0163  | -0.0544    0.1353    0.0385  | -0.0022   -0.0856   -0.0076  |
  31 H            -0.0788    0.0091   -0.0399  |  0.0513    0.0080    0.0056  |  0.2615   -0.0233    0.1610  |
  32 H             0.0542   -0.1588    0.0064  |  0.0458    0.0904   -0.0181  | -0.0078   -0.2115   -0.0164  |
  33 H            -0.0800    0.0032    0.0501  | -0.1432   -0.0116    0.2550  | -0.1372    0.2266   -0.1061  |
  34 H             0.1208   -0.2154   -0.1250  |  0.0671   -0.0028   -0.0515  | -0.0185   -0.1919   -0.0057  |
  35 H             0.2128    0.3183    0.0633  | -0.0765   -0.0607    0.0994  | -0.0302   -0.0090    0.1215  |
  36 H             0.0895   -0.0985   -0.0380  | -0.0278    0.2273    0.0211  |  0.0204   -0.2609   -0.0175  |
  37 H             0.2050   -0.1179    0.0575  | -0.0617    0.2080   -0.0502  | -0.0345   -0.1562   -0.0137  |
  38 H            -0.1563    0.0145   -0.1952  | -0.0953   -0.1690    0.1655  | -0.1573    0.0498   -0.1990  |
  39 H             0.0288   -0.0474   -0.2002  |  0.0265   -0.0630   -0.2847  |  0.0487   -0.1158   -0.1591  |
  40 H             0.0835    0.0409    0.1880  |  0.0791    0.0224    0.1055  |  0.0924    0.0205    0.4082  |
  41 H             0.0927    0.0102    0.1041  |  0.0960   -0.0126    0.0188  |  0.0864   -0.0846   -0.0951  |
  42 H            -0.0200    0.0025   -0.0065  |  0.0573    0.0812   -0.0766  |  0.0484    0.0444   -0.0476  |
  43 H            -0.0086    0.0166   -0.0247  | -0.0189    0.0020    0.1447  | -0.0287    0.0046    0.1109  |
  44 H             0.0716    0.0267   -0.0265  | -0.0995   -0.0472    0.0086  | -0.0156   -0.0350    0.0005  |
  45 H             0.0016    0.0159   -0.0071  | -0.0703   -0.1196   -0.0054  | -0.0191   -0.0371    0.0073  |
  46 H            -0.0109   -0.0134    0.0160  |  0.0497    0.0086    0.0617  | -0.0396    0.0259   -0.0538  |
  47 H            -0.1648   -0.0029   -0.0303  |  0.0538    0.0268    0.0078  |  0.0594    0.0126    0.0144  |
  48 H             0.0107   -0.0117   -0.0067  | -0.0727    0.0613    0.0679  | -0.0579    0.0524    0.0526  |
  49 H             0.0393    0.1197   -0.0237  | -0.0322   -0.1173    0.0237  | -0.0333   -0.1012    0.0188  |
                                                                                                                          
  Index:                       58                             59                             60               
  Frequency:                 1023.95                        1030.90                        1043.35            
  Force constant:            1.0532                         1.3317                         1.2994             
  Reduced mass:              1.7049                         2.1268                         2.0260             
  IR intensity:              6.3247                         27.2921                        11.5668            
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O              0.0096    0.0149   -0.0053  | -0.0225   -0.0253    0.0242  | -0.0261   -0.0292    0.0102  |
  2 O             -0.0054    0.0004    0.0042  |  0.0738   -0.0184   -0.0437  |  0.0217   -0.0038   -0.0094  |
  3 O             -0.0200    0.0104   -0.0070  | -0.0117    0.0103   -0.0047  | -0.0359   -0.0008   -0.0073  |
  4 C              0.0851    0.0113   -0.0336  |  0.0929   -0.0399    0.0334  | -0.0549   -0.0155   -0.0506  |
  5 C              0.0523   -0.0109    0.0574  | -0.0435    0.0543    0.0122  |  0.0159   -0.0525   -0.0264  |
  6 C              0.0525   -0.0237   -0.0223  | -0.0808   -0.0165    0.0027  |  0.0298    0.0137   -0.0113  |
  7 C             -0.0795    0.0237    0.0252  |  0.0658   -0.0295   -0.0158  | -0.0128    0.0229    0.0320  |
  8 C             -0.0312   -0.0183   -0.0116  | -0.0097   -0.0626   -0.0757  |  0.0448   -0.0165    0.0336  |
  9 C             -0.0368    0.0022    0.0272  | -0.0119    0.0020    0.0170  | -0.0158    0.0188    0.0207  |
  10 C            -0.0179   -0.0115    0.0145  | -0.0320    0.1548    0.0090  |  0.0587    0.0524    0.0187  |
  11 C             0.0318   -0.0014   -0.0297  |  0.0322    0.0198    0.0520  | -0.0205    0.0621   -0.0648  |
  12 C            -0.0420   -0.0074   -0.0635  | -0.0004   -0.0294   -0.0019  |  0.0590    0.0415   -0.0126  |
  13 C             0.0328    0.0021    0.0747  |  0.0329    0.0286   -0.0224  | -0.0724   -0.0455    0.0173  |
  14 C             0.0144   -0.0143   -0.0636  | -0.0075    0.0055    0.0074  | -0.0479    0.0776   -0.0600  |
  15 C            -0.0665    0.0236    0.0418  | -0.0584   -0.0089   -0.0340  |  0.0364   -0.0758    0.0693  |
  16 C            -0.0433   -0.0057   -0.0110  |  0.0243   -0.0256   -0.0080  |  0.0348   -0.0205   -0.0105  |
  17 C             0.0035    0.0006   -0.0068  | -0.0556   -0.0375    0.0674  | -0.0324   -0.0085   -0.0139  |
  18 C             0.0020    0.0050   -0.0144  | -0.0005    0.0065   -0.0081  |  0.0041   -0.0016   -0.0056  |
  19 C             0.0283    0.0211    0.0150  |  0.0241    0.0106   -0.0012  |  0.0300    0.0523    0.0178  |
  20 C             0.0057   -0.0144    0.0045  | -0.0003   -0.0119    0.0035  |  0.0005   -0.0309    0.0095  |
  21 C             0.0205    0.0200   -0.0022  |  0.0126    0.0136   -0.0014  |  0.0468    0.0372   -0.0023  |
  22 C             0.0038   -0.0356    0.0081  |  0.0013   -0.0257    0.0069  |  0.0171   -0.0808    0.0212  |
  23 C             0.0051   -0.0064    0.0022  |  0.0061   -0.0055    0.0030  |  0.0003   -0.0082    0.0016  |
  24 H             0.1388   -0.0263    0.0613  | -0.0076    0.1551    0.0189  |  0.0935   -0.1191   -0.0174  |
  25 H             0.0714   -0.1032   -0.0034  | -0.0805   -0.0511   -0.0060  | -0.0095   -0.0218   -0.0397  |
  26 H            -0.3313    0.2412    0.1959  | -0.2064    0.0569    0.2087  |  0.1264   -0.1001   -0.0617  |
  27 H            -0.0243    0.0145    0.0747  |  0.2354   -0.1287   -0.1934  | -0.2254    0.1209    0.1265  |
  28 H            -0.1815    0.0478    0.0184  |  0.3352   -0.0091   -0.0093  |  0.1564    0.0166    0.0627  |
  29 H             0.0446   -0.0231   -0.0422  | -0.3725    0.0597   -0.1802  | -0.0942    0.0330   -0.0248  |
  30 H             0.1908   -0.1788    0.0010  | -0.0099    0.0813    0.0398  |  0.0011   -0.2129   -0.0416  |
  31 H            -0.0522    0.0681    0.0436  |  0.0262    0.0076    0.0083  | -0.2468    0.2349    0.1018  |
  32 H             0.0810    0.1874   -0.0844  | -0.0127    0.0415    0.0218  | -0.0108   -0.1070   -0.0060  |
  33 H             0.1182   -0.1450    0.0818  |  0.0704   -0.0727   -0.0047  | -0.0247    0.1102   -0.1090  |
  34 H             0.0321    0.2420    0.0212  |  0.0024    0.0702   -0.0142  | -0.0779   -0.2077    0.0549  |
  35 H            -0.1783   -0.2202    0.0176  |  0.1300    0.1253   -0.1371  | -0.0799   -0.0493    0.1486  |
  36 H             0.0033   -0.0774   -0.0520  |  0.0106    0.0553    0.0047  | -0.1565    0.0894   -0.0470  |
  37 H             0.1214   -0.1645    0.0474  | -0.0880    0.0143   -0.0335  |  0.0286   -0.0605    0.0624  |
  38 H            -0.1752    0.0290   -0.2349  | -0.1331   -0.0646   -0.0212  |  0.0375   -0.0626    0.0600  |
  39 H             0.0266   -0.0015   -0.2625  | -0.0193    0.0692    0.0759  | -0.0242    0.0435    0.1487  |
  40 H             0.0703    0.0416    0.0775  | -0.0451   -0.0075   -0.1847  | -0.0644   -0.0197   -0.1973  |
  41 H             0.0868    0.0247    0.1064  | -0.0432    0.0437    0.0549  | -0.0677    0.0260   -0.0009  |
  42 H            -0.0182    0.0082   -0.0020  |  0.1271   -0.0104   -0.0094  |  0.0852    0.0461   -0.0683  |
  43 H             0.0431   -0.0225   -0.0097  | -0.1278    0.0331    0.1734  | -0.1416    0.0814    0.1246  |
  44 H             0.0815    0.0670   -0.0065  |  0.0496    0.0421   -0.0109  |  0.1170    0.0713   -0.0237  |
  45 H            -0.0230   -0.0613   -0.0067  | -0.1345   -0.2229   -0.0042  | -0.0390   -0.0706    0.0087  |
  46 H             0.0056   -0.0048    0.0220  | -0.0000   -0.0054    0.0151  | -0.0763    0.0199    0.0108  |
  47 H            -0.1996   -0.0282   -0.0338  | -0.1687   -0.0206   -0.0322  | -0.1217   -0.0764   -0.0096  |
  48 H             0.0179   -0.0161   -0.0168  | -0.1117    0.1096    0.0806  | -0.1142    0.0930    0.1025  |
  49 H             0.0575    0.1711   -0.0287  |  0.0456    0.1251   -0.0227  |  0.1197    0.3933   -0.0666  |
                                                                                                                          
  Index:                       61                             62                             63               
  Frequency:                 1048.28                        1063.16                        1066.85            
  Force constant:            1.2367                         1.2009                         1.1788             
  Reduced mass:              1.9101                         1.8032                         1.7579             
  IR intensity:              6.4516                         22.3560                        36.2527            
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O              0.0299    0.0492   -0.0078  |  0.0190    0.0285   -0.0106  |  0.0111    0.0378    0.0031  |
  2 O              0.0103   -0.0051   -0.0011  | -0.0376    0.0088    0.0269  |  0.0301   -0.0080   -0.0088  |
  3 O             -0.0190   -0.0126   -0.0008  |  0.0143    0.0748   -0.0151  |  0.0058   -0.0215    0.0067  |
  4 C              0.0398    0.0217    0.0867  |  0.0091   -0.0343   -0.0158  |  0.0380    0.0257   -0.0716  |
  5 C              0.0165    0.0219   -0.0294  | -0.0313   -0.0161   -0.0401  | -0.0617   -0.0721   -0.0126  |
  6 C              0.0568   -0.0144   -0.0092  |  0.0013    0.0002    0.0027  |  0.0115   -0.0181   -0.0298  |
  7 C             -0.0633   -0.0355   -0.0324  |  0.0029    0.0024    0.0178  | -0.0182   -0.0101    0.0468  |
  8 C              0.0113   -0.0137   -0.0945  |  0.0086    0.0536   -0.0171  |  0.0669   -0.0126   -0.0515  |
  9 C              0.0059    0.0201   -0.1006  | -0.0072   -0.0088    0.0464  | -0.0124   -0.0381    0.0337  |
  10 C            -0.0956   -0.0205    0.0659  | -0.0339   -0.0630    0.0258  | -0.0163   -0.0026    0.1174  |
  11 C            -0.0122   -0.0022    0.0031  |  0.0934    0.0141    0.0719  | -0.0310   -0.0121   -0.0020  |
  12 C             0.0213   -0.0302    0.0471  |  0.0188    0.0172    0.0268  |  0.0230    0.0325    0.0272  |
  13 C            -0.0419    0.0405   -0.0415  | -0.0142   -0.0013   -0.0232  | -0.0260    0.0076   -0.0277  |
  14 C            -0.0353    0.0366    0.0015  | -0.0495   -0.0074    0.0152  |  0.0530    0.0187    0.0256  |
  15 C             0.0219   -0.0149    0.0016  | -0.0792   -0.0242   -0.0699  | -0.0082   -0.0005    0.0029  |
  16 C             0.0069   -0.0242    0.0684  |  0.0390   -0.0028   -0.0275  |  0.0273    0.0175   -0.0156  |
  17 C            -0.0114    0.0052   -0.0019  |  0.0340    0.0038   -0.0378  | -0.0453    0.0116   -0.0279  |
  18 C             0.0047   -0.0193    0.0127  | -0.0017    0.0145   -0.0068  | -0.0038    0.0119   -0.0019  |
  19 C             0.0127    0.0245   -0.0058  |  0.0138   -0.0172    0.0108  | -0.0083   -0.0180   -0.0109  |
  20 C            -0.0082   -0.0199    0.0082  |  0.0035    0.0084   -0.0023  |  0.0085    0.0188   -0.0064  |
  21 C             0.0248    0.0204    0.0017  | -0.0003   -0.0028   -0.0008  | -0.0293   -0.0175   -0.0017  |
  22 C             0.0074   -0.0320    0.0105  | -0.0022   -0.0580    0.0125  | -0.0037    0.0590   -0.0146  |
  23 C            -0.0069    0.0011   -0.0015  |  0.0454   -0.0292    0.0175  | -0.0133    0.0108   -0.0056  |
  24 H            -0.1671   -0.0384   -0.0504  | -0.0220    0.0248   -0.0328  | -0.0569    0.0001   -0.0108  |
  25 H             0.4064   -0.1432    0.2599  |  0.1056    0.0269    0.0859  |  0.0894    0.0534    0.0397  |
  26 H            -0.1233    0.2334   -0.0505  |  0.0097   -0.0317    0.0222  | -0.2454    0.1196    0.2172  |
  27 H             0.0108   -0.0163    0.1867  | -0.0622    0.0316    0.0508  |  0.0451   -0.0353    0.0243  |
  28 H            -0.0667   -0.0412   -0.1143  | -0.1322   -0.0641   -0.1036  | -0.1746    0.0025   -0.0610  |
  29 H             0.1501   -0.0592   -0.0388  |  0.1038   -0.0192    0.1306  |  0.2083   -0.0542   -0.0119  |
  30 H            -0.2013    0.1098   -0.0241  |  0.1480    0.0447    0.0696  |  0.2207   -0.0736    0.0292  |
  31 H            -0.0316    0.0100    0.0026  |  0.2290   -0.0787    0.0353  | -0.2204    0.0692   -0.0882  |
  32 H             0.0427   -0.1322    0.0003  | -0.0551   -0.0714    0.0500  | -0.0680   -0.0945    0.0524  |
  33 H            -0.0500    0.0332   -0.0107  | -0.0124    0.0589   -0.0872  |  0.0682    0.0304   -0.1582  |
  34 H             0.1093   -0.1278   -0.0901  | -0.0374   -0.1149    0.0158  | -0.0345   -0.1534    0.0112  |
  35 H             0.0319    0.1179    0.1498  |  0.0328    0.0496    0.0258  | -0.0324    0.0044    0.1062  |
  36 H            -0.0105   -0.1939    0.0027  | -0.0827    0.2509    0.0095  |  0.0986    0.2429    0.0161  |
  37 H            -0.2051   -0.0934   -0.0184  | -0.0886    0.1101   -0.0618  |  0.2147    0.1204    0.0234  |
  38 H             0.2351    0.1220    0.0456  | -0.2746   -0.1885    0.0229  | -0.1154   -0.0696   -0.0128  |
  39 H            -0.0070    0.0695    0.0433  | -0.0208    0.0190    0.1659  | -0.0027   -0.0016    0.0988  |
  40 H             0.0050    0.0339   -0.0962  | -0.0704   -0.0406   -0.1278  | -0.0421   -0.0356   -0.0013  |
  41 H             0.0111    0.0771    0.2149  | -0.0771   -0.0191   -0.1124  | -0.0510   -0.0487   -0.1515  |
  42 H            -0.0215   -0.0151    0.0085  | -0.0556    0.0165   -0.0083  |  0.0742    0.0344   -0.0694  |
  43 H             0.0796   -0.0486   -0.0173  |  0.1483   -0.0701   -0.0638  | -0.1326    0.0838    0.0997  |
  44 H             0.0492    0.0050   -0.0058  | -0.0221    0.0020   -0.0007  | -0.0203    0.0017    0.0023  |
  45 H            -0.0600   -0.1340   -0.0189  |  0.0342    0.0546   -0.0046  | -0.1382   -0.2644   -0.0201  |
  46 H            -0.1249    0.0325   -0.0360  |  0.0615   -0.0206    0.0107  |  0.1114   -0.0418    0.0020  |
  47 H             0.0342   -0.0342    0.0093  | -0.5706   -0.0435   -0.1128  |  0.2309    0.0541    0.0415  |
  48 H             0.0517   -0.0357   -0.0514  |  0.0781   -0.0718   -0.0575  | -0.0785    0.0689    0.0683  |
  49 H             0.0484    0.1840   -0.0361  |  0.1028    0.1623   -0.0159  | -0.1039   -0.2914    0.0480  |
                                                                                                                          
  Index:                       64                             65                             66               
  Frequency:                 1078.75                        1085.88                        1089.81            
  Force constant:            1.3165                         1.0428                         1.3980             
  Reduced mass:              1.9201                         1.5010                         1.9979             
  IR intensity:              68.6129                        3.9072                         28.2268            
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O             -0.0004    0.0015    0.0035  | -0.0006    0.0160    0.0021  |  0.0363    0.0639    0.0019  |
  2 O              0.0578   -0.0136   -0.0405  |  0.0304   -0.0066   -0.0172  |  0.0049   -0.0014   -0.0047  |
  3 O              0.0315    0.1306   -0.0260  | -0.0046   -0.0224    0.0047  | -0.0029   -0.0071    0.0010  |
  4 C             -0.0217    0.0514    0.0199  |  0.0442    0.0310    0.0300  | -0.0240   -0.0049    0.0124  |
  5 C              0.0008   -0.0171    0.0065  |  0.0289   -0.0580    0.0164  |  0.0185   -0.0312   -0.0086  |
  6 C              0.0055    0.0027   -0.0077  | -0.0243    0.0608   -0.0173  | -0.0393    0.0670   -0.0161  |
  7 C             -0.0049   -0.0089   -0.0117  |  0.0296   -0.0230   -0.0201  |  0.0730   -0.0135    0.0221  |
  8 C              0.0125   -0.0304   -0.0031  | -0.0119   -0.0033   -0.0374  |  0.0605   -0.0201   -0.0464  |
  9 C              0.0249   -0.0241   -0.0230  |  0.0182    0.0200   -0.0361  |  0.0093    0.0029    0.0368  |
  10 C             0.0037    0.0112    0.0086  |  0.0400   -0.0191    0.0628  | -0.2086    0.0213    0.0057  |
  11 C            -0.0561   -0.0214   -0.0475  |  0.0444   -0.0113    0.0479  | -0.0136    0.0115   -0.0444  |
  12 C            -0.0066   -0.0006   -0.0011  | -0.0343    0.0374   -0.0145  | -0.0367    0.0282   -0.0153  |
  13 C             0.0003    0.0045    0.0021  |  0.0078   -0.0407    0.0255  |  0.0234   -0.0470    0.0329  |
  14 C            -0.0201   -0.0055   -0.0033  | -0.0236    0.0008    0.0042  |  0.0122    0.0096   -0.0266  |
  15 C             0.0713    0.0281    0.0329  | -0.0402   -0.0070   -0.0400  |  0.0076   -0.0067    0.0389  |
  16 C            -0.0230    0.0235    0.0120  | -0.0126   -0.0079    0.0159  | -0.0103    0.0031   -0.0215  |
  17 C            -0.0639    0.0205    0.0478  | -0.0421    0.0195   -0.0067  |  0.0045   -0.0190    0.0641  |
  18 C             0.0003   -0.0081    0.0085  |  0.0024   -0.0047    0.0043  | -0.0017    0.0018   -0.0053  |
  19 C            -0.0062   -0.0552    0.0180  | -0.0002    0.0119   -0.0041  | -0.0009    0.0076    0.0067  |
  20 C             0.0044    0.0398   -0.0095  | -0.0033   -0.0147    0.0051  |  0.0019   -0.0030    0.0004  |
  21 C            -0.0548   -0.0453   -0.0012  |  0.0254    0.0137    0.0033  |  0.0031   -0.0003   -0.0011  |
  22 C            -0.0023   -0.0311    0.0067  | -0.0028   -0.0115    0.0025  |  0.0006    0.0028   -0.0012  |
  23 C             0.0776   -0.0586    0.0317  | -0.0115    0.0127   -0.0055  | -0.0043    0.0021   -0.0019  |
  24 H            -0.0520   -0.0964   -0.0031  | -0.0437   -0.2461    0.0010  |  0.0948   -0.1413    0.0001  |
  25 H            -0.0322    0.0202   -0.0350  | -0.3145    0.3307   -0.2268  | -0.0278    0.1915    0.0030  |
  26 H             0.0322    0.0181   -0.0538  |  0.2212   -0.0852   -0.1788  |  0.2273   -0.2059   -0.0671  |
  27 H             0.0537   -0.0298   -0.0175  |  0.1073   -0.0562   -0.0586  | -0.0337    0.0161   -0.0263  |
  28 H            -0.0394    0.0455    0.0413  | -0.4013    0.0615   -0.0271  |  0.3471   -0.0851   -0.0615  |
  29 H             0.1324   -0.0335   -0.0679  |  0.2124   -0.0632    0.0042  |  0.1606   -0.0400   -0.0517  |
  30 H            -0.0944   -0.0130   -0.0477  | -0.0289    0.1135    0.0282  |  0.0349   -0.1324   -0.0263  |
  31 H            -0.1374    0.0319   -0.0388  |  0.1314   -0.0772   -0.0076  | -0.0800    0.0745    0.0445  |
  32 H            -0.0017    0.0090   -0.0011  | -0.0561    0.0869    0.0210  | -0.0593    0.1007    0.0241  |
  33 H            -0.0234    0.0010    0.0441  | -0.0173    0.0086    0.0515  | -0.0645    0.0305    0.0663  |
  34 H             0.0092    0.0134   -0.0054  | -0.1137   -0.0030    0.0865  | -0.1371    0.0399    0.1058  |
  35 H            -0.0073   -0.0039    0.0042  | -0.0770   -0.1243   -0.0301  | -0.0187   -0.0856   -0.1144  |
  36 H            -0.0417   -0.0834    0.0002  | -0.0011   -0.0536    0.0021  | -0.0346    0.0443   -0.0207  |
  37 H             0.0726    0.0059    0.0304  | -0.1772   -0.0324   -0.0480  |  0.0934   -0.0374    0.0412  |
  38 H             0.2533    0.1577    0.0206  |  0.0187    0.0125    0.0224  | -0.0307   -0.0142   -0.0230  |
  39 H             0.0181   -0.0503   -0.0783  |  0.0029   -0.0127   -0.0316  |  0.0058   -0.0351   -0.0453  |
  40 H             0.0399    0.0086    0.1650  |  0.0217    0.0174    0.0094  |  0.0100   -0.0023    0.0307  |
  41 H             0.0430   -0.0333   -0.0332  |  0.0256    0.0250    0.0829  |  0.0115   -0.0125   -0.0331  |
  42 H             0.0208   -0.0278    0.0293  |  0.0398    0.0241   -0.0340  | -0.1265   -0.0384    0.1014  |
  43 H            -0.1909    0.0943    0.0351  | -0.1893    0.1149    0.0628  |  0.3689   -0.2472   -0.0960  |
  44 H            -0.1816   -0.1205    0.0505  |  0.0202    0.0056    0.0021  | -0.0357   -0.0170    0.0098  |
  45 H            -0.0406   -0.0742   -0.0045  | -0.1053   -0.1913   -0.0157  | -0.1399   -0.2539   -0.0310  |
  46 H             0.1585   -0.0582   -0.0073  | -0.0987    0.0345   -0.0186  |  0.0411   -0.0168    0.0226  |
  47 H            -0.6896   -0.0168   -0.1493  |  0.0524   -0.0131    0.0128  |  0.0454    0.0022    0.0108  |
  48 H            -0.0470    0.0577    0.0288  | -0.0742    0.0673    0.0628  |  0.2312   -0.1664   -0.2108  |
  49 H             0.0282   -0.2198    0.0637  |  0.0400    0.1825   -0.0373  | -0.0035    0.0067   -0.0011  |
                                                                                                                          
  Index:                       67                             68                             69               
  Frequency:                 1090.06                        1113.32                        1116.48            
  Force constant:            2.1477                         1.4222                         1.1928             
  Reduced mass:              3.0678                         1.9475                         1.6241             
  IR intensity:              41.8228                        11.4265                        3.3577             
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O             -0.0242   -0.0054    0.0154  |  0.0048    0.0328    0.0147  |  0.0006    0.0069    0.0028  |
  2 O             -0.1654    0.0345    0.1314  | -0.0085   -0.0018    0.0150  | -0.0035    0.0007    0.0037  |
  3 O              0.0052    0.0365   -0.0081  |  0.0110   -0.0053    0.0037  | -0.0353    0.0529   -0.0217  |
  4 C              0.0488    0.0035    0.0216  | -0.1238    0.0366   -0.0347  |  0.0269   -0.0189    0.0136  |
  5 C              0.0031   -0.0380    0.0099  | -0.0080    0.0978    0.0204  | -0.0113    0.0659    0.0287  |
  6 C             -0.0225    0.0353   -0.0189  |  0.0228   -0.0387   -0.0579  | -0.0040    0.0044   -0.0130  |
  7 C              0.0334   -0.0240   -0.0223  |  0.0016    0.0168    0.0379  | -0.0021    0.0087    0.0095  |
  8 C             -0.0065   -0.0148   -0.0574  |  0.0625   -0.0042    0.0018  | -0.0080    0.0023   -0.0073  |
  9 C              0.0092   -0.0064   -0.0352  | -0.0515   -0.0146    0.0418  | -0.0164    0.1039   -0.0364  |
  10 C             0.0470    0.0759    0.0774  | -0.0244    0.0195    0.0633  | -0.0013    0.0044    0.0075  |
  11 C            -0.0451    0.0136   -0.0124  | -0.0131   -0.0436    0.0099  |  0.0254    0.0023    0.0109  |
  12 C            -0.0120    0.0208    0.0054  |  0.0430   -0.0594   -0.0691  |  0.0413   -0.0283   -0.0606  |
  13 C             0.0017   -0.0198    0.0028  | -0.0252    0.0122    0.0470  | -0.0230   -0.0244    0.0424  |
  14 C            -0.0062    0.0157   -0.0010  | -0.0194   -0.0974    0.0161  |  0.0421    0.0456   -0.0045  |
  15 C             0.0402    0.0061    0.0198  |  0.0383    0.0578   -0.0316  | -0.0343   -0.0395   -0.0004  |
  16 C            -0.0089    0.0065    0.0210  |  0.0138    0.0108   -0.0203  |  0.0064   -0.0511    0.0111  |
  17 C             0.1991   -0.0855   -0.1973  |  0.0156   -0.0062   -0.0354  |  0.0021   -0.0029   -0.0068  |
  18 C             0.0019   -0.0080    0.0074  | -0.0017    0.0171   -0.0091  |  0.0233   -0.0534    0.0176  |
  19 C            -0.0025   -0.0149    0.0027  | -0.0048    0.0045   -0.0013  |  0.0180   -0.0290   -0.0054  |
  20 C             0.0020    0.0118   -0.0022  | -0.0009    0.0007   -0.0017  | -0.0096    0.0073   -0.0027  |
  21 C            -0.0176   -0.0143    0.0001  |  0.0084    0.0130   -0.0000  | -0.0451   -0.0088   -0.0011  |
  22 C             0.0013   -0.0064    0.0021  | -0.0026   -0.0152    0.0029  |  0.0204    0.0260   -0.0002  |
  23 C             0.0220   -0.0182    0.0094  | -0.0053    0.0044   -0.0021  |  0.0287   -0.0394    0.0166  |
  24 H            -0.0400   -0.0953    0.0008  |  0.1938    0.2357    0.0463  | -0.0150   -0.0430    0.0214  |
  25 H            -0.1551    0.1756   -0.1184  | -0.0799   -0.2104   -0.1379  | -0.0438   -0.1454   -0.0486  |
  26 H            -0.1137    0.0686    0.0844  |  0.0713   -0.0918    0.0007  |  0.2021   -0.1140   -0.1424  |
  27 H             0.1921   -0.1025   -0.1324  | -0.0675    0.0319   -0.0141  | -0.2173    0.1170    0.1522  |
  28 H             0.1181   -0.0244   -0.0502  |  0.0742   -0.0022    0.0060  | -0.0695    0.0040   -0.0110  |
  29 H            -0.3180    0.0567   -0.0484  |  0.2432   -0.0458    0.0093  | -0.0219    0.0020    0.0040  |
  30 H            -0.1394    0.0458   -0.0236  | -0.1023    0.1299   -0.0127  |  0.0804   -0.0383    0.0192  |
  31 H            -0.1718    0.0828   -0.0248  |  0.3193   -0.2403   -0.0399  | -0.0657    0.0514    0.0115  |
  32 H             0.0090   -0.0163   -0.0172  |  0.0611    0.0392   -0.0532  |  0.0284    0.0365   -0.0318  |
  33 H            -0.0499    0.0462   -0.0011  |  0.2109   -0.1658   -0.0978  |  0.1246   -0.0804   -0.0779  |
  34 H            -0.0355   -0.0055    0.0202  | -0.0591   -0.0452    0.0713  | -0.1003   -0.0614    0.0907  |
  35 H            -0.0643   -0.0838    0.0165  | -0.0070    0.0210    0.0204  |  0.0204    0.0146   -0.0343  |
  36 H             0.0051   -0.0856    0.0002  | -0.0288   -0.2659    0.0189  |  0.1916   -0.0028   -0.0083  |
  37 H            -0.0114   -0.0152    0.0137  | -0.0196    0.0332   -0.0330  | -0.0473   -0.0367   -0.0022  |
  38 H             0.1716    0.0985    0.0240  |  0.1149    0.0920    0.0082  | -0.1105   -0.0919    0.0025  |
  39 H             0.0097   -0.0069   -0.0384  | -0.0088   -0.0119    0.0717  | -0.0167    0.0727    0.0068  |
  40 H             0.0208    0.0116    0.0589  | -0.0365   -0.0251   -0.0128  | -0.0099    0.0225   -0.2079  |
  41 H             0.0228   -0.0007    0.0268  | -0.0425   -0.0242   -0.0992  | -0.0063    0.0972    0.2125  |
  42 H             0.1939    0.0972   -0.2184  |  0.1117   -0.0227   -0.0496  |  0.0027    0.0046   -0.0081  |
  43 H             0.3094   -0.1120    0.0911  | -0.0460    0.0402    0.0533  |  0.0218   -0.0112    0.0084  |
  44 H            -0.0581   -0.0467    0.0175  |  0.1565    0.1176   -0.0465  |  0.1653    0.0377   -0.0229  |
  45 H            -0.1605   -0.3015   -0.0061  | -0.1763   -0.3506   -0.0107  | -0.0341   -0.0789    0.0013  |
  46 H             0.0339   -0.0148   -0.0135  | -0.0410    0.0262   -0.0042  | -0.2678    0.1495   -0.0296  |
  47 H            -0.1578   -0.0038   -0.0356  | -0.0248   -0.0151   -0.0027  | -0.0144    0.0265   -0.0084  |
  48 H            -0.1182    0.0153    0.1383  | -0.0844    0.0548    0.0722  |  0.0008   -0.0022   -0.0018  |
  49 H            -0.0023   -0.0980    0.0243  |  0.0379    0.1450   -0.0279  | -0.1388   -0.5942    0.1129  |
                                                                                                                          
  Index:                       70                             71                             72               
  Frequency:                 1140.79                        1144.20                        1152.23            
  Force constant:            1.0581                         1.3487                         1.5372             
  Reduced mass:              1.3800                         1.7484                         1.9652             
  IR intensity:              0.8966                         8.2598                         2.3906             
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O              0.0032    0.0083    0.0048  |  0.0047    0.0036   -0.0033  | -0.0051   -0.0000    0.0152  |
  2 O             -0.0111   -0.0026    0.0125  | -0.0024   -0.0038    0.0049  | -0.0094   -0.0011    0.0060  |
  3 O              0.0390   -0.0425    0.0193  | -0.0649    0.0398   -0.0241  | -0.0209    0.0038   -0.0050  |
  4 C              0.0099   -0.0110    0.0474  | -0.0152   -0.0114    0.0520  | -0.1067    0.0774   -0.0278  |
  5 C             -0.0378    0.0536    0.0067  |  0.0151    0.0044   -0.0311  | -0.0253    0.0026    0.0092  |
  6 C             -0.0331   -0.0203   -0.0277  | -0.0185    0.0019   -0.0146  |  0.0439   -0.0415    0.0042  |
  7 C              0.0110    0.0032    0.0002  |  0.0131   -0.0120   -0.0194  | -0.0206    0.0292    0.0206  |
  8 C             -0.0081    0.0089   -0.0211  | -0.0107    0.0173   -0.0230  |  0.0141   -0.0196    0.0389  |
  9 C              0.0752    0.0058   -0.0018  | -0.0263   -0.0300    0.0962  |  0.0721   -0.0337   -0.0798  |
  10 C            -0.0006   -0.0079    0.0163  |  0.0044   -0.0361    0.0239  | -0.0280    0.0689   -0.0475  |
  11 C             0.0074   -0.0036   -0.0242  |  0.0121    0.0029   -0.0102  |  0.0847   -0.0333    0.0382  |
  12 C             0.0023   -0.0157   -0.0416  | -0.0298    0.0073    0.0118  |  0.0304   -0.0287    0.0097  |
  13 C             0.0208    0.0028    0.0150  |  0.0186    0.0110   -0.0122  | -0.0082    0.0239   -0.0011  |
  14 C             0.0117    0.0141    0.0015  |  0.0267    0.0304   -0.0872  |  0.0031    0.1016   -0.0203  |
  15 C            -0.0137   -0.0073    0.0146  | -0.0172   -0.0147    0.0555  | -0.0736   -0.0702   -0.0147  |
  16 C            -0.0304   -0.0023   -0.0042  |  0.0040    0.0156   -0.0369  | -0.0256    0.0117    0.0340  |
  17 C             0.0367    0.0024   -0.0264  |  0.0218    0.0134   -0.0202  |  0.0264   -0.0221    0.0084  |
  18 C            -0.0145   -0.0006   -0.0011  | -0.0084    0.0005   -0.0104  | -0.0088   -0.0065    0.0111  |
  19 C            -0.0118   -0.0207    0.0035  |  0.0406    0.0918    0.0126  |  0.0196    0.0309   -0.0021  |
  20 C            -0.0037    0.0072   -0.0031  |  0.0024   -0.0238    0.0090  | -0.0035   -0.0116    0.0067  |
  21 C             0.0081   -0.0226    0.0044  | -0.0057    0.0429   -0.0211  |  0.0018    0.0065   -0.0064  |
  22 C            -0.0239    0.0173   -0.0094  |  0.0419   -0.0224    0.0138  |  0.0098   -0.0005    0.0028  |
  23 C            -0.0197    0.0476   -0.0163  |  0.0084   -0.0742    0.0191  |  0.0000   -0.0168    0.0040  |
  24 H            -0.1246   -0.1451   -0.0088  |  0.1208   -0.0565   -0.0110  | -0.1878    0.0619   -0.0144  |
  25 H             0.0914   -0.3720    0.0500  |  0.1109   -0.0489    0.0818  | -0.1657   -0.0945   -0.1599  |
  26 H             0.1217   -0.0864   -0.0759  | -0.0102    0.0133   -0.0045  |  0.0262   -0.0189   -0.0116  |
  27 H            -0.2223    0.1162    0.1411  |  0.0331   -0.0208   -0.0187  |  0.0623   -0.0300   -0.1257  |
  28 H            -0.0848   -0.0080   -0.0365  | -0.0472   -0.0236   -0.0487  |  0.1193    0.0452    0.0859  |
  29 H             0.0340   -0.0129    0.0178  |  0.0623   -0.0232    0.0505  |  0.2115   -0.0244   -0.0775  |
  30 H             0.0944   -0.1032   -0.0044  | -0.1962    0.0457   -0.0334  |  0.2518   -0.0959    0.0581  |
  31 H            -0.0978    0.0687    0.0204  |  0.2011   -0.0806    0.0720  |  0.0994   -0.0583   -0.0033  |
  32 H            -0.0737    0.1002    0.0428  | -0.1002    0.0773    0.0794  |  0.1628   -0.1282   -0.1122  |
  33 H            -0.0258   -0.0140    0.0641  | -0.0631    0.0183    0.0857  | -0.0529    0.0280    0.0165  |
  34 H            -0.1424   -0.0293    0.1103  | -0.0915   -0.0411    0.0619  |  0.2372    0.1497   -0.1681  |
  35 H             0.2483    0.2268   -0.2543  |  0.1503    0.1440   -0.1371  | -0.1414   -0.1139    0.1523  |
  36 H             0.0114    0.1505   -0.0010  | -0.1884   -0.0597   -0.0644  | -0.0029    0.2313   -0.0241  |
  37 H             0.0964    0.0208    0.0219  | -0.2427   -0.3055    0.0268  | -0.2746   -0.1537   -0.0317  |
  38 H            -0.0568   -0.0266   -0.0202  | -0.0035    0.0277   -0.0552  | -0.0103   -0.0364    0.0232  |
  39 H             0.0154   -0.0328   -0.1291  |  0.0020   -0.0300    0.0015  |  0.0108   -0.0239   -0.0610  |
  40 H             0.0523    0.0236    0.0782  | -0.0150   -0.0101   -0.0040  |  0.0565    0.0329    0.1180  |
  41 H             0.0613    0.0053    0.0560  | -0.0126   -0.0412   -0.1257  |  0.0658   -0.0075    0.0528  |
  42 H             0.1271   -0.0562   -0.0259  |  0.1040   -0.0501   -0.0175  |  0.0438   -0.0362    0.0088  |
  43 H            -0.1479    0.1033    0.0100  | -0.1765    0.1192   -0.0027  |  0.0496   -0.0321    0.0136  |
  44 H            -0.2902   -0.1652    0.0888  | -0.0154    0.0017    0.0051  | -0.2260   -0.1466    0.0599  |
  45 H            -0.0241   -0.0810    0.0083  |  0.0270    0.0368    0.0033  | -0.0964   -0.1885   -0.0002  |
  46 H             0.1495   -0.0706    0.0345  |  0.3623   -0.2057    0.0976  |  0.2240   -0.1451    0.0242  |
  47 H            -0.0601    0.0199   -0.0167  |  0.2427   -0.0282    0.0581  |  0.0876   -0.0026    0.0173  |
  48 H            -0.1225    0.0801    0.1043  | -0.1078    0.0740    0.0960  | -0.0351    0.0185    0.0257  |
  49 H             0.0479    0.2675   -0.0562  | -0.0748   -0.3379    0.0714  | -0.0213   -0.0832    0.0171  |
                                                                                                                          
  Index:                       73                             74                             75               
  Frequency:                 1155.30                        1167.54                        1174.26            
  Force constant:            1.2523                         1.5111                         1.1882             
  Reduced mass:              1.5925                         1.8815                         1.4625             
  IR intensity:              3.3334                         12.7459                        17.5336            
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O             -0.0094   -0.0018    0.0013  |  0.0033    0.0259   -0.0019  | -0.0030    0.0216    0.0115  |
  2 O              0.0050    0.0091   -0.0073  |  0.0149    0.0097   -0.0085  |  0.0029    0.0049   -0.0025  |
  3 O             -0.0005   -0.0023    0.0014  | -0.0038    0.0049   -0.0024  | -0.0155    0.0190   -0.0080  |
  4 C              0.0999   -0.0147    0.0092  | -0.0045   -0.0815   -0.0776  | -0.0367   -0.0564   -0.0348  |
  5 C             -0.0231    0.0606    0.0150  | -0.0365   -0.0145    0.0139  |  0.0566   -0.0346    0.0032  |
  6 C              0.0109    0.0274    0.0092  | -0.0197   -0.0598   -0.0172  | -0.0124   -0.0382   -0.0165  |
  7 C             -0.0143   -0.0145   -0.0065  |  0.0050    0.0309    0.0221  |  0.0174    0.0179    0.0044  |
  8 C             -0.0103   -0.0072   -0.0049  |  0.0517    0.0336    0.0020  |  0.0283    0.0161    0.0098  |
  9 C             -0.0660   -0.0812   -0.0236  |  0.1369    0.0128    0.0077  | -0.0617    0.0280   -0.0536  |
  10 C             0.0455    0.0194   -0.0001  |  0.0553   -0.0583    0.0839  |  0.0442   -0.0085    0.0203  |
  11 C            -0.0053   -0.0015    0.0277  | -0.0237    0.0469    0.0358  | -0.0310    0.0288   -0.0146  |
  12 C             0.0535   -0.0245   -0.0522  | -0.0144    0.0146   -0.0078  | -0.0426    0.0231    0.0307  |
  13 C            -0.0336   -0.0312    0.0394  |  0.0236    0.0189   -0.0181  |  0.0553    0.0257   -0.0078  |
  14 C            -0.0119   -0.0039    0.0165  |  0.0069    0.0369   -0.0317  | -0.0247    0.0067    0.0275  |
  15 C            -0.0115    0.0254   -0.0241  |  0.0233   -0.0278    0.0178  |  0.0349   -0.0085   -0.0005  |
  16 C             0.0285    0.0357    0.0109  | -0.0588   -0.0056   -0.0048  |  0.0262   -0.0111    0.0220  |
  17 C            -0.0515   -0.0106    0.0130  | -0.0829    0.0132   -0.0094  | -0.0321   -0.0006   -0.0029  |
  18 C            -0.0218    0.0082    0.0045  | -0.0003   -0.0039   -0.0022  |  0.0085   -0.0045    0.0067  |
  19 C             0.0230    0.0461   -0.0146  | -0.0093    0.0036    0.0169  | -0.0037    0.0143   -0.0127  |
  20 C             0.0060    0.0051   -0.0012  | -0.0154   -0.0120    0.0055  |  0.0109   -0.0051    0.0022  |
  21 C            -0.0101    0.0220   -0.0139  |  0.0066   -0.0071    0.0013  |  0.0061    0.0033    0.0015  |
  22 C             0.0117   -0.0125    0.0061  | -0.0036    0.0001   -0.0013  |  0.0050   -0.0135    0.0045  |
  23 C            -0.0093   -0.0159    0.0021  |  0.0056   -0.0064    0.0022  |  0.0096   -0.0239    0.0084  |
  24 H            -0.0267    0.0269    0.0094  | -0.0664    0.3154    0.0160  |  0.0056   -0.1043   -0.0054  |
  25 H            -0.1190   -0.0687   -0.0946  | -0.1181   -0.0413   -0.0920  | -0.1634   -0.3513   -0.1520  |
  26 H             0.1410   -0.0239   -0.1423  | -0.0735   -0.0434    0.1129  | -0.1151   -0.0037    0.1281  |
  27 H            -0.1610    0.0850    0.2035  | -0.0690    0.0369   -0.0570  | -0.0518    0.0323   -0.0303  |
  28 H            -0.1879    0.0381    0.0073  |  0.0015   -0.0594   -0.0603  | -0.1451    0.0088   -0.0090  |
  29 H            -0.1753    0.0354   -0.0184  | -0.2418    0.0570    0.1161  |  0.0696   -0.0108    0.0574  |
  30 H            -0.0143    0.0894    0.0187  | -0.2387    0.1717   -0.0012  | -0.0475   -0.0049   -0.0151  |
  31 H            -0.1872    0.0782   -0.0560  |  0.0075    0.0148    0.0048  |  0.0900   -0.0286    0.0294  |
  32 H             0.1106   -0.0544   -0.0981  | -0.1052    0.0751    0.0689  |  0.1063   -0.0096   -0.0785  |
  33 H             0.0089   -0.0004   -0.0257  |  0.2239   -0.1133   -0.1954  | -0.3700    0.1966    0.3217  |
  34 H            -0.0292   -0.0307    0.0356  | -0.0524   -0.0357    0.0320  |  0.1378    0.2397   -0.0994  |
  35 H            -0.0284   -0.0280    0.0321  | -0.0008   -0.0079   -0.0282  |  0.1788    0.1495   -0.1976  |
  36 H             0.0503   -0.0645    0.0120  | -0.1800    0.0216   -0.0220  |  0.0344   -0.0562    0.0222  |
  37 H            -0.0205    0.0316   -0.0225  | -0.2540   -0.1456   -0.0082  |  0.1285    0.1218    0.0099  |
  38 H             0.0954    0.0880    0.0093  |  0.1216    0.0392    0.0427  | -0.1462   -0.1375    0.0284  |
  39 H            -0.0080   -0.0372    0.1769  |  0.0286   -0.0406   -0.2622  | -0.0154    0.0594    0.1026  |
  40 H            -0.0541   -0.0433    0.0657  |  0.1026    0.0601    0.1124  | -0.0370   -0.0172   -0.0784  |
  41 H            -0.0571   -0.0528   -0.1569  |  0.1213    0.0085    0.1089  | -0.0517    0.0273    0.0324  |
  42 H            -0.1954    0.1244    0.0024  | -0.1819    0.1462   -0.0297  | -0.0946    0.0723   -0.0115  |
  43 H             0.2418   -0.1614    0.0183  |  0.1736   -0.1156    0.0264  |  0.0860   -0.0577    0.0218  |
  44 H            -0.1416   -0.0640    0.0380  | -0.0749   -0.0503    0.0249  | -0.0396   -0.0392    0.0035  |
  45 H            -0.0391   -0.0607   -0.0038  | -0.0483   -0.0635   -0.0123  | -0.1221   -0.2358   -0.0045  |
  46 H             0.4758   -0.2596    0.0563  | -0.0655    0.0216    0.0115  | -0.0227    0.0068   -0.0171  |
  47 H             0.0880   -0.0146    0.0212  |  0.0068   -0.0010   -0.0008  |  0.0577   -0.0158    0.0175  |
  48 H             0.1833   -0.1229   -0.1633  |  0.1978   -0.1263   -0.1695  |  0.0769   -0.0502   -0.0743  |
  49 H             0.0037    0.0274   -0.0055  |  0.0098    0.0115    0.0013  |  0.0086   -0.0256    0.0077  |
                                                                                                                          
  Index:                       76                             77                             78               
  Frequency:                 1178.95                        1188.70                        1196.78            
  Force constant:            1.9819                         1.6155                         1.2387             
  Reduced mass:              2.4201                         1.9405                         1.4679             
  IR intensity:              1.8888                         24.6393                        10.1424            
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O              0.0100    0.0020   -0.0002  | -0.0208   -0.0115    0.0087  |  0.0047    0.0041   -0.0081  |
  2 O             -0.0049   -0.0087    0.0042  | -0.0034    0.0159    0.0007  |  0.0068   -0.0028   -0.0034  |
  3 O             -0.0745    0.0704   -0.0329  | -0.0321    0.0162   -0.0113  |  0.0018    0.0146   -0.0027  |
  4 C              0.0441   -0.0247   -0.0388  | -0.0249    0.0728    0.1140  | -0.0152   -0.0319    0.0263  |
  5 C              0.0149   -0.0188    0.0254  | -0.0578    0.0375   -0.0379  | -0.0021    0.0489    0.0146  |
  6 C             -0.0333   -0.0125   -0.0028  |  0.0333    0.0126    0.0139  |  0.0031    0.0222   -0.0049  |
  7 C              0.0088    0.0051    0.0262  | -0.0222   -0.0046   -0.0409  |  0.0075    0.0090   -0.0200  |
  8 C             -0.0001    0.0010    0.0044  | -0.0168   -0.0238   -0.0150  | -0.0012    0.0124   -0.0153  |
  9 C              0.0963   -0.0873   -0.0833  |  0.0825   -0.0162    0.0710  |  0.0178    0.0891   -0.0517  |
  10 C            -0.0678   -0.0026   -0.0275  |  0.1046    0.0634    0.0011  | -0.0015   -0.0488    0.0378  |
  11 C            -0.0117    0.0206    0.0188  |  0.0114   -0.0443   -0.0696  | -0.0339    0.0062   -0.0552  |
  12 C            -0.0340    0.0205   -0.0097  |  0.0225   -0.0217    0.0143  |  0.0407   -0.0306   -0.0325  |
  13 C             0.0272   -0.0033   -0.0012  | -0.0293   -0.0089   -0.0217  | -0.0247   -0.0036    0.0280  |
  14 C            -0.0970   -0.0674    0.0888  | -0.0003   -0.0652    0.0022  | -0.0265   -0.0044    0.0345  |
  15 C             0.0077    0.0321   -0.0770  | -0.0093    0.0286    0.0262  |  0.0360   -0.0034    0.0172  |
  16 C            -0.0308    0.0219    0.0273  | -0.0199   -0.0028   -0.0291  | -0.0019   -0.0301    0.0125  |
  17 C             0.0493    0.0039    0.0028  | -0.0489   -0.0277   -0.0011  | -0.0113    0.0175   -0.0065  |
  18 C             0.0098    0.0385   -0.0006  |  0.0099    0.0301   -0.0170  | -0.0091   -0.0365    0.0182  |
  19 C             0.0029    0.0900   -0.0151  | -0.0019    0.0145    0.0178  | -0.0042    0.0438   -0.0134  |
  20 C            -0.0165   -0.0595    0.0262  | -0.0074   -0.0293    0.0114  | -0.0118   -0.0050    0.0019  |
  21 C             0.0409    0.0660   -0.0090  |  0.0307    0.0175    0.0025  | -0.0116    0.0126   -0.0102  |
  22 C             0.0181   -0.0497    0.0152  |  0.0010   -0.0040   -0.0003  |  0.0042   -0.0177    0.0055  |
  23 C             0.0333   -0.1136    0.0359  |  0.0083   -0.0251    0.0075  |  0.0032   -0.0358    0.0098  |
  24 H            -0.1454    0.1121    0.0022  | -0.1786   -0.2155   -0.0501  | -0.0804    0.0108    0.0010  |
  25 H             0.0398   -0.0661    0.0503  | -0.0032   -0.1068   -0.0248  | -0.0013    0.2451    0.0065  |
  26 H             0.0956   -0.0969   -0.0240  | -0.0026    0.0921   -0.0858  | -0.0861    0.0382    0.0566  |
  27 H            -0.1712    0.0893    0.1198  |  0.1220   -0.0605   -0.0746  |  0.1468   -0.0683   -0.1389  |
  28 H             0.0203   -0.0113   -0.0038  | -0.1446    0.0696    0.0352  |  0.1211   -0.0560   -0.0462  |
  29 H             0.0046    0.0016   -0.0064  |  0.0380   -0.0140   -0.0623  | -0.0462    0.0064    0.0290  |
  30 H             0.1576   -0.0059    0.0346  |  0.0484   -0.1521   -0.0484  | -0.0900   -0.0608   -0.0527  |
  31 H            -0.2008    0.1057   -0.0558  |  0.1674   -0.0897    0.0516  |  0.2395   -0.1108    0.0650  |
  32 H            -0.0569    0.0706    0.0241  | -0.0302   -0.0439    0.0374  |  0.0463   -0.0196   -0.0329  |
  33 H             0.1050   -0.0693   -0.0493  | -0.0270    0.0242   -0.0392  |  0.1041   -0.0655   -0.0735  |
  34 H            -0.0150    0.0481    0.0093  | -0.0080   -0.0928   -0.0133  | -0.0118   -0.0407    0.0266  |
  35 H             0.0107   -0.0198   -0.0650  |  0.0726    0.0945   -0.0055  | -0.1673   -0.1502    0.1499  |
  36 H            -0.2529    0.1020    0.0719  | -0.2904    0.2488    0.0066  | -0.0407   -0.0302    0.0305  |
  37 H             0.2591    0.3651   -0.0445  |  0.2701    0.0711    0.0471  |  0.3159    0.1904    0.0419  |
  38 H             0.0714    0.0362    0.0595  | -0.1426   -0.0402   -0.0721  | -0.3446   -0.2540   -0.0105  |
  39 H             0.0192   -0.0696   -0.0700  |  0.0089   -0.0259   -0.0938  | -0.0042    0.0558   -0.0385  |
  40 H             0.0517    0.0067    0.2096  |  0.0364    0.0121    0.0387  |  0.0142    0.0159   -0.0699  |
  41 H             0.0723   -0.0187    0.0284  |  0.0448   -0.0144   -0.0068  |  0.0064    0.0550    0.1341  |
  42 H             0.1336   -0.1103    0.0199  | -0.1872    0.1676   -0.0321  |  0.0211   -0.0169   -0.0022  |
  43 H            -0.1430    0.0958   -0.0315  |  0.2436   -0.1655    0.0603  | -0.0609    0.0428   -0.0088  |
  44 H             0.2027    0.1317   -0.0888  |  0.1503    0.1075   -0.0614  | -0.2603   -0.1840    0.0977  |
  45 H             0.0385    0.0469    0.0083  | -0.0893   -0.1439   -0.0065  |  0.0355    0.0812   -0.0057  |
  46 H            -0.1245   -0.0171   -0.0382  | -0.2431    0.1079   -0.0167  |  0.2899   -0.1666    0.0657  |
  47 H             0.2898   -0.0619    0.0751  |  0.0740   -0.0059    0.0198  |  0.1294   -0.0216    0.0358  |
  48 H            -0.1333    0.0866    0.1166  |  0.1907   -0.1276   -0.1742  | -0.0165    0.0142    0.0210  |
  49 H             0.0336   -0.0964    0.0345  | -0.0062   -0.0648    0.0171  |  0.0353    0.0706   -0.0107  |
                                                                                                                          
  Index:                       79                             80                             81               
  Frequency:                 1198.38                        1216.86                        1221.93            
  Force constant:            1.3279                         1.7245                         1.8761             
  Reduced mass:              1.5694                         1.9767                         2.1326             
  IR intensity:              9.0646                         17.2806                        5.2990             
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O              0.0088    0.0232    0.0141  | -0.0159   -0.0426    0.0073  |  0.0055    0.0226    0.0082  |
  2 O             -0.0038   -0.0089   -0.0003  | -0.0149    0.0034    0.0052  |  0.0003    0.0016    0.0009  |
  3 O              0.0146   -0.0134    0.0061  |  0.0041    0.0123   -0.0022  | -0.0003    0.0124   -0.0029  |
  4 C              0.1002   -0.0679    0.0518  |  0.0180   -0.0252   -0.0850  |  0.0122    0.0513    0.0195  |
  5 C             -0.0178    0.0003   -0.0378  | -0.0320   -0.0452    0.0051  | -0.0193   -0.0577   -0.0355  |
  6 C             -0.0037   -0.0437    0.0342  | -0.0199    0.0264    0.0290  |  0.0370   -0.0924    0.0196  |
  7 C             -0.0191    0.0339   -0.0152  |  0.0293   -0.0241    0.0314  | -0.0593    0.0429    0.0047  |
  8 C             -0.0209    0.0157   -0.0109  |  0.0278   -0.0409    0.0243  | -0.0213    0.0063    0.0069  |
  9 C             -0.0030   -0.0104    0.0438  |  0.0336    0.1062    0.0379  |  0.0114    0.1561    0.0987  |
  10 C            -0.0532   -0.0008   -0.0562  | -0.0166    0.1649   -0.1021  |  0.0036   -0.0289   -0.0007  |
  11 C            -0.0354    0.0194   -0.0396  | -0.0358    0.0143    0.0254  |  0.0430   -0.0177    0.0158  |
  12 C             0.0135    0.0053    0.0507  |  0.0093    0.0255    0.0041  | -0.0202    0.0147    0.0819  |
  13 C             0.0148    0.0176   -0.0353  | -0.0132   -0.0271   -0.0187  |  0.0191    0.0501   -0.0680  |
  14 C             0.0267   -0.0012   -0.0182  |  0.0025   -0.0235   -0.0040  | -0.0119   -0.0944    0.0022  |
  15 C             0.0263    0.0143    0.0552  |  0.0354    0.0074   -0.0131  | -0.0327    0.0280   -0.0655  |
  16 C             0.0074    0.0014   -0.0193  | -0.0128   -0.0291   -0.0156  | -0.0057   -0.0388   -0.0441  |
  17 C             0.0416   -0.0014    0.0092  |  0.0402   -0.0457    0.0262  | -0.0080    0.0009   -0.0059  |
  18 C            -0.0019    0.0031   -0.0048  | -0.0033   -0.0300    0.0063  | -0.0068   -0.0430    0.0063  |
  19 C            -0.0053   -0.0140    0.0160  | -0.0096    0.0189   -0.0020  |  0.0075    0.0321   -0.0124  |
  20 C            -0.0027    0.0091   -0.0040  | -0.0072   -0.0015   -0.0004  | -0.0104   -0.0068    0.0002  |
  21 C            -0.0101   -0.0110    0.0004  | -0.0059    0.0030   -0.0045  | -0.0063    0.0298   -0.0123  |
  22 C             0.0013    0.0073   -0.0025  | -0.0067   -0.0063    0.0006  | -0.0043   -0.0082    0.0023  |
  23 C            -0.0066    0.0217   -0.0074  |  0.0049   -0.0247    0.0071  |  0.0004   -0.0337    0.0087  |
  24 H            -0.1235    0.2396   -0.0368  |  0.0027    0.0560    0.0102  |  0.1284   -0.1782   -0.0119  |
  25 H            -0.2510   -0.0644   -0.1638  |  0.1732   -0.0344    0.1692  | -0.1600   -0.0414   -0.1339  |
  26 H             0.2054   -0.1084   -0.1756  | -0.1017    0.0240    0.1355  |  0.1656   -0.0640   -0.1679  |
  27 H            -0.1329    0.0894    0.0721  | -0.0597    0.0213    0.0748  | -0.0190    0.0224   -0.0142  |
  28 H            -0.1785    0.0099   -0.0281  | -0.5263    0.1791    0.1102  |  0.2193   -0.0413   -0.0020  |
  29 H             0.1049   -0.0223    0.0139  |  0.4293   -0.0890   -0.0868  | -0.1684    0.0384    0.0081  |
  30 H            -0.2803    0.0844   -0.0655  | -0.1223    0.1497    0.0016  |  0.2415   -0.0893    0.0410  |
  31 H             0.0552    0.0024    0.0697  |  0.0787   -0.0617   -0.0199  | -0.2580    0.1301   -0.0611  |
  32 H             0.0462   -0.1057   -0.0075  | -0.0762    0.0170    0.0560  | -0.1456   -0.0014    0.1540  |
  33 H             0.0856   -0.0116   -0.1211  |  0.0600    0.0121   -0.1235  |  0.0585   -0.0035   -0.0951  |
  34 H             0.2903    0.1989   -0.2277  | -0.0787   -0.0958    0.0364  |  0.1140    0.0091   -0.1098  |
  35 H            -0.1878   -0.1864    0.1622  |  0.0406    0.0341   -0.0189  | -0.0034    0.0270    0.0518  |
  36 H            -0.1771    0.1217   -0.0090  | -0.0343   -0.2297    0.0026  |  0.1661   -0.3566    0.0047  |
  37 H             0.0822   -0.0583    0.0542  | -0.0570    0.0123   -0.0193  |  0.0670    0.1244   -0.0510  |
  38 H            -0.1553   -0.0833   -0.0333  | -0.0184   -0.0381    0.0215  |  0.1978    0.1580    0.0014  |
  39 H            -0.0098   -0.0014    0.0507  |  0.0021    0.0370   -0.1061  | -0.0134    0.0488   -0.0611  |
  40 H            -0.0128   -0.0147   -0.0097  |  0.0266    0.0286   -0.0874  |  0.0110    0.0159   -0.1391  |
  41 H            -0.0159   -0.0099   -0.0454  |  0.0209    0.0358    0.0887  |  0.0009    0.0445    0.0766  |
  42 H             0.0604   -0.0747    0.0284  | -0.0336    0.0134    0.0225  | -0.0055    0.0195   -0.0136  |
  43 H            -0.0920    0.0616   -0.0284  |  0.1258   -0.0871    0.0219  |  0.0048   -0.0065   -0.0034  |
  44 H             0.0607    0.0415   -0.0229  | -0.1485   -0.1082    0.0672  | -0.1229   -0.0948    0.0758  |
  45 H            -0.0989   -0.2196    0.0022  |  0.0298    0.0545    0.0113  | -0.0765   -0.1509   -0.0036  |
  46 H            -0.0260    0.0269    0.0035  |  0.1273   -0.0630    0.0544  |  0.2273   -0.1153    0.0934  |
  47 H            -0.0552    0.0104   -0.0120  |  0.0717   -0.0097    0.0173  |  0.0941   -0.0127    0.0216  |
  48 H            -0.1143    0.0732    0.0931  |  0.0085   -0.0133   -0.0177  |  0.0170   -0.0107   -0.0153  |
  49 H            -0.0117    0.0027   -0.0019  |  0.0322    0.0668   -0.0107  |  0.0286    0.0599   -0.0117  |
                                                                                                                          
  Index:                       82                             83                             84               
  Frequency:                 1240.31                        1242.42                        1267.06            
  Force constant:            2.1566                         1.8794                         1.9597             
  Reduced mass:              2.3794                         2.0665                         2.0718             
  IR intensity:              19.7383                        11.0763                        39.2125            
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O             -0.0041   -0.0061    0.0042  | -0.0030   -0.0018    0.0057  |  0.0036   -0.0086   -0.0040  |
  2 O             -0.0042    0.0078    0.0051  | -0.0044    0.0073    0.0048  | -0.0004    0.0005    0.0059  |
  3 O              0.0344   -0.0936    0.0314  |  0.0356    0.0700   -0.0097  | -0.0970   -0.0068   -0.0194  |
  4 C             -0.0115    0.0340    0.0078  |  0.0163    0.0495    0.0262  |  0.0616    0.0471   -0.0334  |
  5 C              0.0975   -0.0419    0.0264  |  0.0787   -0.0249    0.0235  | -0.0023   -0.0331    0.0180  |
  6 C              0.0034   -0.0561    0.0035  |  0.0168   -0.0628    0.0116  |  0.0518   -0.0805    0.0040  |
  7 C             -0.0331    0.0231    0.0194  | -0.0484    0.0238    0.0158  | -0.0751    0.0364    0.0439  |
  8 C             -0.0083   -0.0212    0.0019  | -0.0210   -0.0206   -0.0009  |  0.0111   -0.0223    0.0014  |
  9 C             -0.0077   -0.0126   -0.0845  | -0.0468   -0.0584   -0.0532  | -0.0552   -0.0137   -0.0169  |
  10 C             0.0222    0.0447   -0.0090  |  0.0208    0.0369   -0.0148  | -0.0400    0.0299    0.0029  |
  11 C             0.0010    0.0038   -0.0242  | -0.0049   -0.0179   -0.0266  | -0.0026   -0.0188   -0.0053  |
  12 C            -0.0748    0.0300    0.0259  | -0.0665    0.0228    0.0226  | -0.0034    0.0003   -0.0182  |
  13 C             0.0267    0.0240   -0.0485  |  0.0204    0.0265   -0.0495  |  0.0041    0.0369   -0.0031  |
  14 C            -0.0823    0.0189    0.0126  |  0.0455    0.0822    0.0116  | -0.0185    0.0059    0.0004  |
  15 C             0.0032   -0.0167   -0.0031  |  0.0023   -0.0183    0.0393  |  0.0138    0.0155    0.0021  |
  16 C             0.0035    0.0041    0.0236  |  0.0109    0.0182    0.0175  |  0.0137    0.0046    0.0025  |
  17 C            -0.0063   -0.0181   -0.0025  | -0.0046   -0.0175   -0.0025  | -0.0048   -0.0023   -0.0049  |
  18 C            -0.0060   -0.0408    0.0280  | -0.0046   -0.0087    0.0095  | -0.0008    0.0723   -0.0348  |
  19 C             0.0742    0.0362    0.0157  | -0.0834   -0.0204   -0.0386  |  0.0357   -0.0304    0.0227  |
  20 C            -0.0292   -0.0039    0.0013  | -0.0017    0.0348   -0.0118  |  0.0570   -0.0159    0.0048  |
  21 C            -0.0800    0.0494   -0.0323  | -0.0360   -0.0373    0.0045  |  0.1694   -0.0347    0.0462  |
  22 C             0.1236   -0.0185    0.0311  | -0.0852   -0.0010   -0.0178  | -0.0064    0.0161   -0.0060  |
  23 C            -0.0707    0.1283   -0.0475  |  0.0547   -0.1037    0.0384  |  0.0028    0.0386   -0.0090  |
  24 H             0.0114    0.0633    0.0143  |  0.1001    0.1061    0.0265  |  0.0808    0.0434    0.0233  |
  25 H             0.0651   -0.0237    0.0480  |  0.0393   -0.0057    0.0271  | -0.0208    0.1209   -0.0371  |
  26 H             0.1155   -0.0532   -0.0948  |  0.1670   -0.0541   -0.1566  |  0.1852   -0.0679   -0.1614  |
  27 H             0.0188   -0.0074   -0.0368  |  0.0123   -0.0036   -0.0141  |  0.0664   -0.0319   -0.0478  |
  28 H            -0.0081    0.0415    0.0421  |  0.0244    0.0350    0.0392  |  0.0052    0.0265    0.0288  |
  29 H             0.0118   -0.0113   -0.0285  | -0.0223   -0.0049   -0.0325  | -0.1275    0.0244   -0.0376  |
  30 H            -0.0126   -0.0359   -0.0214  | -0.0418   -0.0224   -0.0257  | -0.1452    0.0836   -0.0292  |
  31 H             0.1536   -0.0630    0.0373  |  0.1459   -0.0811    0.0360  |  0.0941   -0.0720   -0.0166  |
  32 H            -0.2051    0.1596    0.1534  | -0.2088    0.1510    0.1576  | -0.0290    0.0387    0.0108  |
  33 H             0.2375   -0.1482   -0.1546  |  0.2656   -0.1663   -0.1736  | -0.0158   -0.0000    0.0266  |
  34 H            -0.1260   -0.1336    0.0707  | -0.1365   -0.1618    0.0790  | -0.1501   -0.1549    0.1218  |
  35 H             0.0748    0.0746   -0.0612  |  0.0774    0.0847   -0.0480  |  0.0729    0.1019   -0.0284  |
  36 H            -0.1574    0.0229    0.0139  |  0.3394    0.0763   -0.0013  | -0.1655   -0.0984    0.0080  |
  37 H             0.1581    0.1383    0.0125  |  0.0021   -0.0936    0.0360  |  0.0520    0.0238    0.0059  |
  38 H            -0.0932   -0.0867    0.0205  | -0.2056   -0.1468   -0.0057  | -0.1403   -0.0893   -0.0053  |
  39 H             0.0008   -0.0151    0.0381  |  0.0015   -0.0330    0.0752  | -0.0079   -0.0108    0.0808  |
  40 H            -0.0108   -0.0086    0.0284  | -0.0310   -0.0216    0.0406  | -0.0320   -0.0261    0.0073  |
  41 H             0.0009    0.0129    0.0355  | -0.0197   -0.0127   -0.0395  | -0.0313    0.0094   -0.0082  |
  42 H            -0.0139    0.0421   -0.0218  | -0.0156    0.0418   -0.0207  |  0.0937   -0.0492   -0.0151  |
  43 H             0.0626   -0.0480    0.0288  |  0.0540   -0.0431    0.0239  |  0.0519   -0.0305    0.0157  |
  44 H             0.2332    0.0983   -0.0549  |  0.0971    0.0526   -0.0291  | -0.5797   -0.2651    0.1671  |
  45 H            -0.0173   -0.0248   -0.0007  | -0.0323   -0.0569   -0.0011  |  0.0487    0.1023   -0.0000  |
  46 H             0.2483   -0.1661    0.0364  |  0.0245    0.0072   -0.0302  | -0.2130    0.1360   -0.0579  |
  47 H            -0.3765    0.0036   -0.0844  |  0.2918   -0.0182    0.0715  | -0.0598    0.0202   -0.0165  |
  48 H             0.0619   -0.0412   -0.0568  |  0.0573   -0.0382   -0.0531  |  0.0077   -0.0057   -0.0022  |
  49 H            -0.1984   -0.3188    0.0375  |  0.1934    0.3626   -0.0495  | -0.0774   -0.2133    0.0370  |
                                                                                                                          
  Index:                       85                             86                             87               
  Frequency:                 1271.31                        1278.75                        1283.39            
  Force constant:            1.6580                         1.3055                         1.6770             
  Reduced mass:              1.7411                         1.3551                         1.7281             
  IR intensity:              22.2505                        9.9353                         18.6003            
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O              0.0018    0.0444    0.0271  | -0.0001   -0.0280   -0.0191  | -0.0063   -0.0088   -0.0021  |
  2 O             -0.0031   -0.0084   -0.0177  |  0.0011    0.0138    0.0218  | -0.0020    0.0166    0.0093  |
  3 O             -0.0130   -0.0041   -0.0017  |  0.0141    0.0005    0.0028  | -0.0505   -0.0029   -0.0096  |
  4 C              0.0152   -0.0402   -0.0150  |  0.0320   -0.0222   -0.0042  | -0.0471   -0.0572    0.0709  |
  5 C             -0.0062    0.0070    0.0146  | -0.0125    0.0008   -0.0009  |  0.0357    0.0238   -0.0150  |
  6 C              0.0890    0.0212    0.1086  |  0.0638   -0.0538    0.0364  | -0.0774    0.0279   -0.0132  |
  7 C              0.0012   -0.0130   -0.0513  |  0.0060    0.0053   -0.0446  |  0.0653   -0.0187   -0.0459  |
  8 C             -0.0750    0.0422    0.0315  | -0.0693    0.0023   -0.0087  | -0.0495    0.0140   -0.0153  |
  9 C              0.0091   -0.0206   -0.0146  |  0.0088    0.0010   -0.0016  | -0.0134   -0.0312    0.0129  |
  10 C             0.0242   -0.0611   -0.1135  | -0.0243    0.0409    0.0644  |  0.0576    0.0202    0.0282  |
  11 C            -0.0091    0.0154    0.0078  | -0.0094    0.0012    0.0037  |  0.0109    0.0351   -0.0212  |
  12 C             0.0162    0.0080   -0.0301  |  0.0022    0.0042   -0.0093  | -0.0059   -0.0003    0.0299  |
  13 C            -0.0513   -0.0301   -0.0051  | -0.0188   -0.0009    0.0065  |  0.0209    0.0029   -0.0357  |
  14 C            -0.0207    0.0191    0.0036  |  0.0101   -0.0052    0.0013  | -0.0649    0.0205   -0.0044  |
  15 C             0.0077   -0.0068   -0.0037  |  0.0127    0.0096    0.0010  | -0.0477   -0.0471    0.0078  |
  16 C            -0.0045    0.0055    0.0098  | -0.0012   -0.0012    0.0029  |  0.0007    0.0104   -0.0025  |
  17 C             0.0513   -0.0103    0.0249  | -0.0531    0.0046   -0.0255  | -0.0235   -0.0146   -0.0093  |
  18 C             0.0003    0.0124   -0.0049  |  0.0016   -0.0082    0.0045  | -0.0077    0.0327   -0.0180  |
  19 C             0.0073   -0.0016   -0.0007  | -0.0069    0.0056    0.0006  |  0.0289   -0.0197   -0.0102  |
  20 C             0.0055   -0.0044    0.0018  | -0.0069    0.0010   -0.0000  |  0.0196   -0.0055    0.0009  |
  21 C             0.0207   -0.0031    0.0056  | -0.0246    0.0028   -0.0061  |  0.0871   -0.0018    0.0198  |
  22 C             0.0061   -0.0007    0.0016  |  0.0024   -0.0019    0.0009  | -0.0064    0.0039   -0.0019  |
  23 C            -0.0017    0.0105   -0.0028  | -0.0013   -0.0047    0.0007  |  0.0051    0.0175   -0.0024  |
  24 H             0.0945    0.0435    0.0235  | -0.0243   -0.0101   -0.0037  |  0.1584    0.1468    0.0105  |
  25 H            -0.1342    0.1726   -0.0637  | -0.3358    0.1300   -0.2578  |  0.0164   -0.1123    0.0443  |
  26 H            -0.2540    0.1834    0.1313  | -0.1213    0.0994    0.0454  | -0.0808    0.0031    0.0792  |
  27 H            -0.0103    0.0113    0.0431  | -0.1654    0.0973    0.0953  | -0.1179    0.0670    0.0708  |
  28 H             0.2455   -0.0628   -0.0073  |  0.2681   -0.0574   -0.0182  |  0.0217   -0.0103   -0.0186  |
  29 H             0.1924   -0.0269    0.0414  |  0.4388   -0.0940   -0.0592  |  0.3568   -0.0860    0.0173  |
  30 H             0.0123    0.0095    0.0085  | -0.0115    0.0383    0.0000  |  0.0507   -0.0714   -0.0031  |
  31 H            -0.0177    0.0167    0.0040  | -0.0419    0.0191   -0.0013  |  0.0269    0.0582    0.1042  |
  32 H            -0.1359    0.0676    0.0911  |  0.0139    0.0046   -0.0180  | -0.1557    0.0514    0.1422  |
  33 H             0.0382   -0.0107   -0.0276  | -0.0494    0.0330    0.0281  |  0.2036   -0.1069   -0.1639  |
  34 H            -0.1445   -0.2000    0.0940  | -0.0330   -0.0345    0.0242  |  0.1052    0.0802   -0.0996  |
  35 H             0.1865    0.2109   -0.0593  |  0.1475    0.1651   -0.0751  | -0.1828   -0.1971    0.1206  |
  36 H             0.0488   -0.0589    0.0022  | -0.0699    0.0263    0.0016  |  0.4476   -0.0651   -0.0115  |
  37 H            -0.0136    0.0270   -0.0053  | -0.0401   -0.0183   -0.0043  |  0.1838    0.1170    0.0273  |
  38 H            -0.0086   -0.0142   -0.0027  | -0.0306   -0.0153   -0.0115  |  0.2060    0.1273    0.0186  |
  39 H             0.0116   -0.0059   -0.0463  |  0.0033    0.0060   -0.0199  |  0.0018   -0.0080    0.0020  |
  40 H             0.0032    0.0053    0.0196  |  0.0058    0.0068   -0.0070  | -0.0118   -0.0126    0.0341  |
  41 H             0.0051   -0.0093   -0.0068  |  0.0032   -0.0032    0.0010  | -0.0110   -0.0117   -0.0386  |
  42 H            -0.3022    0.1402    0.0629  |  0.3619   -0.1702   -0.0731  |  0.0733    0.0058   -0.0411  |
  43 H            -0.1472    0.0760   -0.0892  |  0.1260   -0.0733    0.0918  | -0.0024   -0.0100    0.0621  |
  44 H            -0.0631   -0.0254    0.0182  |  0.0788    0.0350   -0.0263  | -0.2296   -0.0895    0.0774  |
  45 H            -0.2342   -0.4762   -0.0068  |  0.1538    0.3082    0.0048  |  0.0115    0.0299    0.0004  |
  46 H            -0.0355    0.0165   -0.0124  |  0.0149   -0.0121    0.0051  | -0.0456    0.0342   -0.0163  |
  47 H            -0.0248    0.0005   -0.0062  |  0.0067   -0.0022    0.0019  | -0.0296    0.0048   -0.0081  |
  48 H            -0.0818    0.0506    0.0453  |  0.1078   -0.0663   -0.0698  |  0.1147   -0.0702   -0.0958  |
  49 H            -0.0185   -0.0445    0.0073  |  0.0090    0.0277   -0.0047  | -0.0335   -0.1050    0.0181  |
                                                                                                                          
  Index:                       88                             89                             90               
  Frequency:                 1294.96                        1301.17                        1302.70            
  Force constant:            1.5555                         1.4089                         1.7897             
  Reduced mass:              1.5744                         1.4124                         1.7899             
  IR intensity:              2.8638                         0.6681                         0.7775             
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O             -0.0037    0.0049    0.0019  |  0.0042   -0.0008   -0.0018  |  0.0014    0.0016    0.0035  |
  2 O             -0.0009    0.0135    0.0039  |  0.0007   -0.0057   -0.0035  | -0.0011   -0.0034   -0.0040  |
  3 O             -0.0038    0.0013   -0.0017  | -0.0017   -0.0042    0.0008  | -0.0125    0.0063   -0.0047  |
  4 C              0.0080    0.0789   -0.0001  | -0.0097    0.0454   -0.0372  | -0.0564   -0.0437    0.0033  |
  5 C              0.0293   -0.0382    0.0087  | -0.0105    0.0733    0.0018  |  0.0972    0.0561    0.0210  |
  6 C             -0.0634    0.0733   -0.0148  | -0.0065   -0.0498    0.0156  | -0.0090   -0.0743    0.0165  |
  7 C              0.0396   -0.0523   -0.0102  |  0.0576   -0.0182   -0.0382  |  0.0427    0.0149   -0.0374  |
  8 C             -0.0622    0.0007    0.0028  |  0.0578   -0.0202   -0.0000  |  0.0323   -0.0045    0.0013  |
  9 C             -0.0394    0.0177   -0.0256  |  0.0262   -0.0520    0.0224  | -0.0880    0.0470   -0.0564  |
  10 C             0.0535   -0.0250    0.0118  | -0.0373    0.0046    0.0008  | -0.0056    0.0185   -0.0115  |
  11 C            -0.0169   -0.0403    0.0225  | -0.0140   -0.0203    0.0058  | -0.0072    0.0214    0.0053  |
  12 C            -0.0086    0.0175    0.0156  |  0.0004   -0.0189    0.0421  | -0.0188   -0.0178    0.0032  |
  13 C             0.0125   -0.0238   -0.0187  | -0.0058    0.0165   -0.0183  |  0.0122    0.0379   -0.0143  |
  14 C             0.0537    0.0038    0.0087  | -0.0365    0.0545    0.0020  |  0.0686   -0.1149   -0.0079  |
  15 C             0.0687    0.0539   -0.0372  |  0.0357    0.0067   -0.0021  | -0.0182    0.0114    0.0111  |
  16 C             0.0106   -0.0074    0.0079  | -0.0093    0.0117   -0.0010  |  0.0280   -0.0172    0.0178  |
  17 C            -0.0102   -0.0108   -0.0027  |  0.0123    0.0013    0.0042  |  0.0129   -0.0058    0.0035  |
  18 C            -0.0024    0.0019    0.0001  |  0.0046    0.0168   -0.0092  | -0.0137   -0.0114    0.0093  |
  19 C            -0.0120   -0.0034    0.0205  | -0.0045    0.0097   -0.0091  |  0.0107   -0.0265    0.0227  |
  20 C             0.0092    0.0096   -0.0037  |  0.0019   -0.0070    0.0030  |  0.0023    0.0170   -0.0072  |
  21 C             0.0170   -0.0247    0.0096  | -0.0015   -0.0072    0.0024  |  0.0366    0.0031    0.0062  |
  22 C            -0.0048    0.0052   -0.0028  |  0.0176   -0.0085    0.0060  | -0.0351    0.0181   -0.0125  |
  23 C             0.0010    0.0032   -0.0012  | -0.0035    0.0096   -0.0029  |  0.0082   -0.0092    0.0034  |
  24 H            -0.0407    0.0773   -0.0012  |  0.0536   -0.5890   -0.0063  | -0.2097   -0.2093   -0.0274  |
  25 H             0.0623   -0.2615    0.0608  | -0.1204    0.1801   -0.0618  | -0.0319    0.2818    0.0116  |
  26 H            -0.0201    0.0304    0.0191  | -0.1461    0.0666    0.1206  | -0.1222    0.0197    0.1092  |
  27 H            -0.1615    0.0688    0.1909  | -0.3172    0.1716    0.2156  | -0.1481    0.0931    0.0401  |
  28 H             0.2987   -0.0416    0.0078  | -0.1025    0.0434    0.0249  | -0.1315    0.0210    0.0032  |
  29 H             0.0776   -0.0168   -0.0309  | -0.2546    0.0495    0.0074  | -0.0330    0.0052    0.0132  |
  30 H             0.2149   -0.0401    0.0422  | -0.0107    0.0358   -0.0004  |  0.0923   -0.0454    0.0218  |
  31 H            -0.0910   -0.0329   -0.1133  |  0.1046   -0.0948   -0.0389  | -0.0422    0.0400    0.0117  |
  32 H            -0.0931    0.0223    0.0754  | -0.1264    0.0188    0.1335  | -0.0904    0.0905    0.0833  |
  33 H             0.1296   -0.0615   -0.0957  |  0.0919   -0.0559   -0.0799  |  0.1128   -0.0900   -0.0583  |
  34 H             0.0820    0.0819   -0.0789  |  0.1335    0.0936   -0.1104  | -0.0426   -0.0516    0.0348  |
  35 H            -0.1024   -0.1336    0.0421  | -0.0359   -0.0137    0.0597  | -0.0445   -0.0205    0.0596  |
  36 H            -0.5150   -0.1416    0.0206  |  0.1274   -0.2161    0.0033  | -0.3207    0.5505   -0.0135  |
  37 H            -0.2636   -0.1044   -0.0627  | -0.0587   -0.0104   -0.0103  | -0.0933   -0.1038    0.0020  |
  38 H            -0.2668   -0.1885   -0.0047  | -0.1907   -0.1444   -0.0038  |  0.2757    0.2155   -0.0148  |
  39 H            -0.0082    0.0295    0.0393  |  0.0081   -0.0170   -0.0405  | -0.0108    0.0667    0.0685  |
  40 H            -0.0076    0.0009   -0.0414  |  0.0125    0.0088    0.0345  | -0.0356   -0.0152   -0.0875  |
  41 H            -0.0230    0.0134    0.0174  |  0.0189   -0.0300   -0.0467  | -0.0698    0.0393    0.0423  |
  42 H             0.0037    0.0326   -0.0219  | -0.0419    0.0166    0.0123  | -0.0879    0.0461    0.0128  |
  43 H            -0.0767    0.0320    0.0259  |  0.0048   -0.0005   -0.0247  |  0.0042   -0.0032   -0.0113  |
  44 H            -0.1145   -0.0625    0.0350  |  0.0092    0.0217    0.0029  | -0.0773   -0.0466    0.0239  |
  45 H            -0.0322   -0.0644   -0.0006  |  0.0296    0.0517    0.0032  | -0.0127   -0.0233   -0.0003  |
  46 H            -0.0053    0.0167   -0.0084  | -0.0618    0.0267   -0.0134  |  0.0935   -0.0329    0.0061  |
  47 H             0.0058    0.0055    0.0003  | -0.0255   -0.0069   -0.0041  |  0.0374    0.0160    0.0048  |
  48 H             0.0879   -0.0525   -0.0782  | -0.0343    0.0205    0.0317  | -0.0228    0.0129    0.0171  |
  49 H             0.0006    0.0043   -0.0001  | -0.0145   -0.0291    0.0045  |  0.0161    0.0242   -0.0026  |
                                                                                                                          
  Index:                       91                             92                             93               
  Frequency:                 1310.24                        1322.32                        1332.62            
  Force constant:            1.6654                         1.3402                         1.5603             
  Reduced mass:              1.6465                         1.3009                         1.4912             
  IR intensity:              0.4002                         68.9654                        10.0063            
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O              0.0012    0.0012   -0.0031  |  0.0056    0.0191    0.0102  | -0.0003    0.0194    0.0163  |
  2 O              0.0012   -0.0014   -0.0021  | -0.0059    0.0690    0.0397  | -0.0016    0.0078    0.0067  |
  3 O             -0.0065    0.0011   -0.0015  |  0.0027   -0.0000    0.0006  |  0.0066   -0.0001    0.0014  |
  4 C              0.0500    0.1336   -0.0721  |  0.0092   -0.0154   -0.0313  | -0.0050    0.0511    0.0227  |
  5 C             -0.0256   -0.0787    0.0134  | -0.0049    0.0216    0.0107  | -0.0225   -0.0397   -0.0214  |
  6 C             -0.0003    0.0557    0.0060  |  0.0109    0.0194    0.0136  | -0.0701   -0.1082   -0.0200  |
  7 C              0.0212   -0.0591    0.0029  | -0.0143    0.0052    0.0180  |  0.0427   -0.0074   -0.0331  |
  8 C             -0.0103   -0.0164    0.0069  |  0.0174    0.0063    0.0145  | -0.0261    0.0025    0.0081  |
  9 C              0.0019    0.0464   -0.0206  |  0.0008   -0.0021   -0.0054  |  0.0131    0.0080    0.0193  |
  10 C            -0.0122   -0.0257    0.0084  | -0.0160   -0.0335   -0.0754  |  0.0678   -0.0059   -0.0473  |
  11 C             0.0019   -0.0146   -0.0095  | -0.0078    0.0081    0.0059  |  0.0193   -0.0215   -0.0063  |
  12 C             0.0015    0.0293    0.0054  |  0.0212   -0.0080   -0.0083  | -0.0253   -0.0031   -0.0079  |
  13 C            -0.0140   -0.0420    0.0057  | -0.0170   -0.0067    0.0013  |  0.0454    0.0513    0.0313  |
  14 C            -0.0099   -0.0542   -0.0109  | -0.0013   -0.0104   -0.0014  | -0.0015    0.0108    0.0001  |
  15 C            -0.0570   -0.0339    0.0475  |  0.0016   -0.0001    0.0056  | -0.0113   -0.0036   -0.0009  |
  16 C             0.0023   -0.0125    0.0032  | -0.0005   -0.0004    0.0002  | -0.0016    0.0005   -0.0008  |
  17 C             0.0053    0.0036    0.0022  | -0.0260   -0.0666   -0.0061  | -0.0270    0.0030   -0.0035  |
  18 C            -0.0059   -0.0142    0.0092  |  0.0018    0.0000    0.0006  |  0.0063    0.0008   -0.0016  |
  19 C             0.0133   -0.0081   -0.0012  |  0.0002    0.0023   -0.0013  | -0.0037    0.0100   -0.0040  |
  20 C            -0.0019    0.0015   -0.0010  | -0.0009   -0.0023    0.0011  |  0.0018   -0.0071    0.0030  |
  21 C             0.0102    0.0187   -0.0031  | -0.0062    0.0031   -0.0020  | -0.0171    0.0005   -0.0038  |
  22 C            -0.0102    0.0037   -0.0031  |  0.0017   -0.0007    0.0005  |  0.0084   -0.0029    0.0026  |
  23 C             0.0026   -0.0047    0.0018  | -0.0010   -0.0013    0.0001  | -0.0038   -0.0027   -0.0001  |
  24 H            -0.0034    0.0486    0.0119  |  0.0030   -0.1429    0.0045  | -0.0462    0.2093   -0.0136  |
  25 H            -0.0672   -0.1880   -0.0544  |  0.0689    0.0168    0.0566  |  0.2391    0.4814    0.2374  |
  26 H            -0.0556    0.0941    0.0261  |  0.0050   -0.0169    0.0086  | -0.0149   -0.0029    0.0140  |
  27 H            -0.2295    0.0986    0.2558  |  0.0950   -0.0500   -0.0511  | -0.3065    0.1640    0.1865  |
  28 H             0.2306    0.0043    0.0388  | -0.0795    0.0236    0.0155  |  0.0492    0.0148    0.0235  |
  29 H            -0.1774    0.0366   -0.0261  | -0.1299    0.0264    0.0443  | -0.0012    0.0023   -0.0040  |
  30 H            -0.3146    0.2101   -0.0549  | -0.0313    0.0173    0.0008  | -0.0360    0.0449   -0.0132  |
  31 H             0.3994   -0.1945    0.0884  |  0.0242   -0.0148   -0.0060  |  0.0160   -0.0049    0.0229  |
  32 H            -0.0052   -0.0290   -0.0051  | -0.0921    0.0157    0.0755  |  0.3366   -0.1202   -0.2835  |
  33 H             0.0143    0.0191   -0.0296  | -0.0191    0.0063    0.0449  | -0.1190    0.0450    0.1045  |
  34 H             0.0692    0.0833   -0.0634  |  0.0391    0.0282   -0.0350  | -0.1479   -0.0420    0.1524  |
  35 H             0.0578    0.0354   -0.0550  | -0.0034    0.0065    0.0261  | -0.0412   -0.0359    0.0201  |
  36 H             0.1692    0.3655   -0.0205  |  0.0213    0.0721   -0.0039  |  0.0283   -0.0785    0.0021  |
  37 H             0.2139    0.0271    0.0665  | -0.0193   -0.0170    0.0030  |  0.0610    0.0284    0.0054  |
  38 H             0.1978    0.1541   -0.0116  |  0.0295    0.0222   -0.0024  | -0.0307   -0.0189   -0.0014  |
  39 H            -0.0069    0.0393    0.0012  | -0.0017    0.0030    0.0036  |  0.0082   -0.0101   -0.0306  |
  40 H             0.0086    0.0055   -0.0216  |  0.0024   -0.0008    0.0078  | -0.0024    0.0027   -0.0153  |
  41 H            -0.0126    0.0218    0.0411  | -0.0001    0.0040    0.0073  |  0.0035   -0.0092   -0.0146  |
  42 H            -0.0228    0.0095    0.0069  |  0.4545   -0.1923   -0.1034  |  0.1264   -0.0852   -0.0128  |
  43 H            -0.0348    0.0201   -0.0193  | -0.3787    0.1604    0.1949  |  0.0293   -0.0168    0.0495  |
  44 H            -0.0134   -0.0181    0.0085  |  0.0145    0.0066   -0.0042  |  0.0083   -0.0007   -0.0078  |
  45 H             0.0184    0.0245    0.0033  | -0.0897   -0.1505   -0.0110  | -0.1261   -0.2311   -0.0096  |
  46 H             0.0643   -0.0347    0.0119  | -0.0042   -0.0016   -0.0013  | -0.0277    0.0097    0.0012  |
  47 H             0.0130    0.0031    0.0031  | -0.0004   -0.0007   -0.0001  | -0.0018   -0.0025    0.0002  |
  48 H            -0.0078    0.0054    0.0077  |  0.4243   -0.2518   -0.3728  |  0.0403   -0.0238   -0.0424  |
  49 H             0.0026   -0.0032    0.0004  |  0.0005    0.0034   -0.0008  | -0.0005    0.0067   -0.0019  |
                                                                                                                          
  Index:                       94                             95                             96               
  Frequency:                 1339.90                        1342.43                        1349.38            
  Force constant:            1.5379                         1.8699                         1.5256             
  Reduced mass:              1.4539                         1.7611                         1.4221             
  IR intensity:              19.6872                        4.9916                         0.4094             
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O              0.0033   -0.0176   -0.0129  | -0.0022   -0.0066   -0.0015  |  0.0028   -0.0032   -0.0043  |
  2 O             -0.0015    0.0314   -0.0054  | -0.0010    0.0073   -0.0083  |  0.0005    0.0066    0.0009  |
  3 O              0.0064    0.0013    0.0010  |  0.0143   -0.0013    0.0035  | -0.0055   -0.0012   -0.0008  |
  4 C             -0.0343    0.0198    0.0344  |  0.0873   -0.0256   -0.0688  |  0.0263    0.0142    0.0556  |
  5 C              0.0033   -0.0300   -0.0031  | -0.0439    0.0404    0.0035  |  0.0184   -0.0426   -0.0084  |
  6 C              0.0114   -0.0392   -0.0075  | -0.0455   -0.0373   -0.0345  |  0.0247   -0.0048    0.0144  |
  7 C              0.0194    0.0004   -0.0221  | -0.0365    0.0235    0.0504  |  0.0060   -0.0050   -0.0226  |
  8 C              0.0221   -0.0118   -0.0205  | -0.0770    0.0080    0.0051  |  0.0333   -0.0135   -0.0150  |
  9 C             -0.0025    0.0017    0.0056  |  0.0093   -0.0035   -0.0032  |  0.0001    0.0069    0.0413  |
  10 C            -0.0517    0.0412    0.0661  |  0.0306    0.0295    0.0398  | -0.0351    0.0009    0.0087  |
  11 C             0.0590   -0.0306   -0.0072  | -0.0766    0.0281    0.0114  | -0.1285    0.0621   -0.0129  |
  12 C             0.0152   -0.0060   -0.0269  |  0.0090   -0.0231    0.0090  | -0.0031    0.0152   -0.0187  |
  13 C             0.0028    0.0183    0.0074  |  0.0410    0.0547   -0.0147  | -0.0107   -0.0177    0.0149  |
  14 C             0.0182    0.0200    0.0052  | -0.0365   -0.0550   -0.0085  | -0.0248    0.0005   -0.0110  |
  15 C            -0.0281   -0.0029   -0.0043  |  0.0519    0.0260    0.0216  |  0.0403   -0.0155   -0.0156  |
  16 C             0.0011   -0.0002   -0.0028  | -0.0040    0.0002   -0.0061  |  0.0009    0.0022   -0.0013  |
  17 C             0.0801   -0.0906   -0.0026  |  0.0341   -0.0373   -0.0010  |  0.0138   -0.0145   -0.0014  |
  18 C             0.0032   -0.0021    0.0003  |  0.0246    0.0208   -0.0086  | -0.0015    0.0036   -0.0045  |
  19 C            -0.0032    0.0022    0.0011  | -0.0089    0.0432   -0.0210  | -0.0006    0.0023   -0.0049  |
  20 C             0.0011   -0.0003    0.0003  |  0.0111   -0.0350    0.0150  |  0.0027   -0.0008   -0.0002  |
  21 C            -0.0133   -0.0037   -0.0019  | -0.0438    0.0091   -0.0106  |  0.0097   -0.0005    0.0022  |
  22 C            -0.0005    0.0013   -0.0004  |  0.0400   -0.0147    0.0122  |  0.0056   -0.0045    0.0025  |
  23 C            -0.0007   -0.0034    0.0006  | -0.0172   -0.0074   -0.0017  | -0.0004    0.0047   -0.0011  |
  24 H            -0.0330    0.2273    0.0015  |  0.0842   -0.3337    0.0049  | -0.2859    0.2885   -0.0310  |
  25 H            -0.1089    0.0610   -0.0901  |  0.1217   -0.0048    0.0951  | -0.0961    0.0349   -0.0743  |
  26 H            -0.0262    0.0151    0.0119  |  0.1517   -0.1161   -0.0783  | -0.0066    0.0595   -0.0311  |
  27 H            -0.1022    0.0577    0.0441  |  0.0538   -0.0289   -0.0306  | -0.0804    0.0412    0.0237  |
  28 H            -0.0256    0.0115   -0.0046  |  0.2949   -0.0587   -0.0077  | -0.1117    0.0173   -0.0051  |
  29 H             0.0149   -0.0119   -0.0047  |  0.2892   -0.0542   -0.0528  | -0.1844    0.0364   -0.0078  |
  30 H            -0.1500    0.0561   -0.0331  |  0.1027    0.0110    0.0291  |  0.5789   -0.2676    0.0923  |
  31 H            -0.1487    0.0888    0.0021  |  0.1579   -0.1025    0.0028  |  0.3602   -0.1896    0.0482  |
  32 H            -0.0268    0.0086    0.0096  |  0.0435   -0.0610   -0.0250  |  0.0679   -0.0037   -0.0696  |
  33 H            -0.0883    0.0344    0.1214  | -0.0994    0.0326    0.1155  |  0.0029    0.0083   -0.0127  |
  34 H            -0.0084    0.0004    0.0155  | -0.0522   -0.0708    0.0555  | -0.0183    0.0078    0.0162  |
  35 H            -0.0054    0.0067    0.0142  | -0.1512   -0.1447    0.0873  |  0.0754    0.0703   -0.0479  |
  36 H            -0.0777   -0.1140    0.0104  |  0.2436    0.2968   -0.0227  |  0.1483   -0.0709   -0.0110  |
  37 H             0.1241    0.0664    0.0094  | -0.2211   -0.1551   -0.0059  | -0.1680   -0.0643   -0.0296  |
  38 H            -0.0494   -0.0188   -0.0118  |  0.0169    0.0157   -0.0116  |  0.1230    0.0212    0.0683  |
  39 H            -0.0011    0.0041    0.0023  | -0.0096   -0.0145    0.0402  |  0.0090   -0.0142   -0.0266  |
  40 H            -0.0004   -0.0037    0.0058  |  0.0150    0.0024    0.0276  | -0.0095    0.0110   -0.0570  |
  41 H            -0.0055    0.0021   -0.0018  |  0.0266    0.0106    0.0304  |  0.0054   -0.0275   -0.0463  |
  42 H            -0.4620    0.3009    0.0123  | -0.3045    0.2033    0.0119  | -0.0380    0.0142    0.0032  |
  43 H            -0.4871    0.2362    0.0845  | -0.1645    0.0786    0.0168  | -0.0988    0.0501    0.0249  |
  44 H             0.0170    0.0048   -0.0079  | -0.0739   -0.0436    0.0184  | -0.0165   -0.0027    0.0070  |
  45 H             0.1034    0.2025    0.0046  |  0.0091    0.0268   -0.0017  |  0.0351    0.0637    0.0025  |
  46 H            -0.0112    0.0061   -0.0005  | -0.1150    0.0292   -0.0156  | -0.0050    0.0074    0.0052  |
  47 H             0.0064    0.0012    0.0016  | -0.0213   -0.0125   -0.0027  | -0.0156   -0.0042   -0.0037  |
  48 H             0.1967   -0.1167   -0.1799  |  0.0449   -0.0270   -0.0467  |  0.0418   -0.0244   -0.0359  |
  49 H             0.0050    0.0148   -0.0027  | -0.0135    0.0015   -0.0031  | -0.0067   -0.0170    0.0028  |
                                                                                                                          
  Index:                       97                             98                             99               
  Frequency:                 1352.30                        1358.76                        1359.88            
  Force constant:            2.1098                         2.1033                         1.5136             
  Reduced mass:              1.9581                         1.9336                         1.3892             
  IR intensity:              16.7125                        16.0178                        2.5697             
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O              0.0010    0.0021    0.0002  |  0.0001   -0.0004   -0.0007  |  0.0011    0.0020    0.0011  |
  2 O              0.0004   -0.0074    0.0023  |  0.0004    0.0040   -0.0001  |  0.0004   -0.0030    0.0009  |
  3 O              0.0333    0.0011    0.0069  | -0.0486   -0.0086   -0.0076  | -0.0083   -0.0009   -0.0015  |
  4 C             -0.0508    0.0264    0.0428  | -0.0293    0.0076    0.0042  |  0.0098    0.0111   -0.0323  |
  5 C              0.0274   -0.0423    0.0084  |  0.0225   -0.0135   -0.0087  |  0.0196    0.0027    0.0116  |
  6 C              0.0153    0.0252    0.0311  |  0.0051    0.0042   -0.0051  | -0.0027    0.0285    0.0461  |
  7 C              0.0251   -0.0181   -0.0299  |  0.0011   -0.0005    0.0007  |  0.0044   -0.0075   -0.0035  |
  8 C              0.0385   -0.0068   -0.0042  |  0.0053    0.0004    0.0025  | -0.0023   -0.0010    0.0074  |
  9 C             -0.0274    0.0095    0.0088  |  0.0363    0.0238    0.0130  |  0.0075   -0.0067    0.0368  |
  10 C            -0.0169   -0.0122   -0.0175  | -0.0020   -0.0002    0.0047  | -0.0115   -0.0088   -0.0148  |
  11 C             0.0433   -0.0460   -0.0053  |  0.0316   -0.0460   -0.0002  | -0.0007    0.0029    0.0035  |
  12 C             0.0277   -0.0155   -0.0372  | -0.0228    0.0150    0.0073  |  0.0217   -0.0500   -0.0386  |
  13 C             0.0057    0.0144   -0.0234  | -0.0037   -0.0172    0.0134  |  0.0756    0.0851   -0.0686  |
  14 C            -0.0309   -0.0673   -0.0019  | -0.1248   -0.0634   -0.0088  | -0.0020    0.0263   -0.0028  |
  15 C             0.0399    0.0592    0.0228  |  0.1025    0.0873    0.0267  | -0.0132   -0.0157   -0.0048  |
  16 C             0.0055   -0.0024   -0.0038  | -0.0058    0.0004    0.0154  |  0.0030    0.0058    0.0103  |
  17 C            -0.0154    0.0220    0.0023  |  0.0053   -0.0078   -0.0013  | -0.0067    0.0090    0.0036  |
  18 C             0.0582    0.0513   -0.0247  | -0.0504   -0.0347    0.0188  | -0.0168   -0.0157    0.0056  |
  19 C            -0.0293    0.1036   -0.0446  |  0.0259   -0.0710    0.0083  |  0.0087   -0.0320    0.0103  |
  20 C             0.0399   -0.0757    0.0323  | -0.0328    0.0442   -0.0204  | -0.0122    0.0217   -0.0095  |
  21 C            -0.0997   -0.0057   -0.0177  |  0.1166    0.0468    0.0117  |  0.0243    0.0074    0.0028  |
  22 C             0.0913   -0.0271    0.0263  | -0.0463   -0.0003   -0.0101  | -0.0269    0.0061   -0.0072  |
  23 C            -0.0428   -0.0227   -0.0034  |  0.0328    0.0315   -0.0001  |  0.0139    0.0075    0.0012  |
  24 H            -0.0961    0.3085    0.0029  | -0.2049    0.0568   -0.0315  | -0.3792   -0.0423   -0.0393  |
  25 H            -0.1066   -0.0985   -0.0702  |  0.0107    0.0069    0.0005  | -0.1271   -0.2622   -0.0684  |
  26 H            -0.0836    0.0681    0.0438  |  0.0035    0.0012   -0.0027  | -0.0446   -0.0024    0.0458  |
  27 H            -0.0464    0.0214    0.0288  |  0.0206   -0.0139   -0.0274  |  0.0018    0.0058    0.0679  |
  28 H            -0.1460    0.0288    0.0042  |  0.0058   -0.0186   -0.0113  |  0.0553   -0.0153   -0.0011  |
  29 H            -0.1401    0.0251    0.0209  |  0.0047    0.0052   -0.0199  | -0.0164    0.0105   -0.0230  |
  30 H            -0.0735    0.0454   -0.0166  | -0.1133    0.0697   -0.0199  | -0.0465    0.0311   -0.0057  |
  31 H            -0.2317    0.1116   -0.0108  | -0.2653    0.1116   -0.0418  |  0.0640   -0.0330    0.0028  |
  32 H            -0.1979    0.1273    0.1547  |  0.1350   -0.0414   -0.1139  | -0.1131    0.1010    0.0953  |
  33 H            -0.0772    0.0387    0.0570  |  0.0519   -0.0240   -0.0512  | -0.2469    0.0924    0.2202  |
  34 H            -0.0757   -0.0927    0.0481  | -0.0002    0.0194    0.0038  | -0.2934   -0.3362    0.2255  |
  35 H            -0.0699   -0.0592    0.0810  |  0.0606    0.0482   -0.0589  | -0.2761   -0.2686    0.2269  |
  36 H             0.3238    0.2739   -0.0171  |  0.4481    0.2394   -0.0210  | -0.0004   -0.1504    0.0039  |
  37 H            -0.1687   -0.1534   -0.0012  | -0.2874   -0.2109   -0.0135  |  0.0726    0.0484    0.0045  |
  38 H            -0.1571   -0.0477   -0.0846  | -0.3354   -0.1788   -0.0856  |  0.0216   -0.0003    0.0239  |
  39 H            -0.0053    0.0109    0.0228  |  0.0217   -0.0118   -0.0882  |  0.0310   -0.0300   -0.0944  |
  40 H            -0.0009   -0.0043   -0.0002  | -0.0064    0.0314   -0.0988  | -0.0404   -0.0010   -0.0799  |
  41 H            -0.0094    0.0112    0.0107  |  0.0147   -0.0449   -0.0568  | -0.0170   -0.0393   -0.0752  |
  42 H             0.1347   -0.0843   -0.0046  | -0.0330    0.0127    0.0033  |  0.0695   -0.0385   -0.0030  |
  43 H             0.1119   -0.0550   -0.0289  | -0.0576    0.0299    0.0194  |  0.0433   -0.0222   -0.0181  |
  44 H            -0.2947   -0.1667    0.0843  |  0.2054    0.1230   -0.0566  |  0.1522    0.0856   -0.0488  |
  45 H             0.0047    0.0005    0.0029  |  0.0028    0.0058   -0.0001  |  0.0022   -0.0014    0.0026  |
  46 H            -0.2827    0.0913   -0.0401  |  0.2540   -0.1017    0.0432  |  0.0787   -0.0229    0.0162  |
  47 H            -0.0362   -0.0219   -0.0038  |  0.0098   -0.0024    0.0056  |  0.0107    0.0044    0.0018  |
  48 H            -0.0441    0.0260    0.0431  |  0.0234   -0.0134   -0.0221  | -0.0176    0.0106    0.0176  |
  49 H            -0.0270    0.0240   -0.0117  | -0.0066   -0.0978    0.0223  |  0.0087   -0.0090    0.0039  |
                                                                                                                          
  Index:                       100                            101                            102              
  Frequency:                 1374.10                        1376.68                        1403.85            
  Force constant:            1.5277                         1.5113                         1.4283             
  Reduced mass:              1.3733                         1.3535                         1.2301             
  IR intensity:              0.2721                         0.9987                         5.9179             
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O              0.0011   -0.0013   -0.0022  | -0.0019    0.0006    0.0016  |  0.0001    0.0007    0.0004  |
  2 O              0.0014    0.0080    0.0010  | -0.0007   -0.0010   -0.0010  |  0.0000   -0.0003    0.0001  |
  3 O              0.0066    0.0018    0.0008  |  0.0059    0.0019    0.0007  | -0.0030   -0.0014   -0.0003  |
  4 C             -0.0192   -0.0126   -0.0064  |  0.0039   -0.0052   -0.0571  | -0.0058    0.0012   -0.0071  |
  5 C              0.0233    0.0336   -0.0269  |  0.0848    0.0114    0.0145  |  0.0185    0.0002   -0.0020  |
  6 C              0.0245    0.0506    0.0405  | -0.0092   -0.0101   -0.0342  |  0.0024    0.0034    0.0067  |
  7 C              0.0023   -0.0058   -0.0078  | -0.0182    0.0123    0.0282  |  0.0052   -0.0046   -0.0008  |
  8 C              0.0127    0.0027    0.0054  | -0.0299    0.0060    0.0141  |  0.0007    0.0008    0.0042  |
  9 C             -0.0116   -0.0020    0.0175  | -0.0262   -0.0109    0.0775  | -0.0006   -0.0013    0.0238  |
  10 C            -0.0256   -0.0083   -0.0047  |  0.0237    0.0019    0.0079  | -0.0002   -0.0020   -0.0030  |
  11 C             0.0158   -0.0009    0.0021  |  0.0224   -0.0027    0.0081  |  0.0012   -0.0008    0.0021  |
  12 C            -0.0985    0.0441    0.0697  |  0.0036    0.0048   -0.0184  | -0.0051    0.0072   -0.0079  |
  13 C             0.0467   -0.0100   -0.0266  | -0.0401   -0.0369    0.0364  |  0.0045    0.0022   -0.0019  |
  14 C             0.0123    0.0004   -0.0005  |  0.0069    0.0173   -0.0059  | -0.0097    0.0078   -0.0051  |
  15 C            -0.0131   -0.0042    0.0002  | -0.0240   -0.0102   -0.0018  |  0.0088   -0.0061    0.0072  |
  16 C             0.0059    0.0013    0.0052  |  0.0120    0.0054   -0.0008  |  0.0009   -0.0183   -0.1322  |
  17 C             0.0081   -0.0118   -0.0008  | -0.0005   -0.0000   -0.0010  | -0.0008    0.0016   -0.0001  |
  18 C             0.0139    0.0179   -0.0108  |  0.0116    0.0187   -0.0145  | -0.0018   -0.0050   -0.0002  |
  19 C            -0.0089    0.0277   -0.0087  | -0.0086    0.0226   -0.0106  |  0.0063   -0.0122    0.0025  |
  20 C             0.0120   -0.0169    0.0073  |  0.0129   -0.0132    0.0053  | -0.0069    0.0056   -0.0031  |
  21 C            -0.0191   -0.0146    0.0001  | -0.0179   -0.0137    0.0002  |  0.0081    0.0059   -0.0003  |
  22 C             0.0230   -0.0030    0.0057  |  0.0193   -0.0033    0.0050  | -0.0129   -0.0005   -0.0026  |
  23 C            -0.0132   -0.0077   -0.0010  | -0.0106   -0.0059   -0.0007  |  0.0083    0.0059    0.0003  |
  24 H            -0.0891   -0.1807   -0.0402  | -0.7858   -0.0977   -0.0976  | -0.1793   -0.0076   -0.0248  |
  25 H            -0.1321   -0.2398   -0.0966  |  0.1212    0.1074    0.0746  | -0.0093   -0.0078   -0.0028  |
  26 H            -0.0624    0.0200    0.0486  |  0.0559   -0.0602   -0.0189  | -0.0434    0.0415    0.0283  |
  27 H             0.0539   -0.0231    0.0085  |  0.0696   -0.0346   -0.0335  | -0.0227    0.0051   -0.0144  |
  28 H            -0.0131   -0.0310   -0.0232  |  0.1642   -0.0590   -0.0187  |  0.0097   -0.0205   -0.0120  |
  29 H            -0.0204    0.0178   -0.0331  |  0.0999   -0.0041   -0.0588  | -0.0008    0.0086   -0.0265  |
  30 H            -0.0580    0.0112   -0.0080  | -0.1470    0.0750   -0.0197  | -0.0073   -0.0041   -0.0001  |
  31 H            -0.0403    0.0245   -0.0087  | -0.0245    0.0172   -0.0044  | -0.0029   -0.0035   -0.0104  |
  32 H             0.4772   -0.2708   -0.4001  | -0.0487    0.0897    0.0407  | -0.0024   -0.0596   -0.0211  |
  33 H             0.3070   -0.1823   -0.2083  |  0.0796   -0.0303   -0.1017  |  0.0233   -0.0283    0.0382  |
  34 H            -0.2130   -0.2159    0.1621  |  0.1500    0.1657   -0.1135  | -0.0428   -0.0346    0.0313  |
  35 H             0.0122   -0.0406   -0.0453  |  0.1004    0.1026   -0.0882  | -0.0034   -0.0045    0.0047  |
  36 H            -0.0020   -0.0231    0.0007  |  0.0903   -0.1652    0.0016  |  0.0512   -0.0554   -0.0018  |
  37 H             0.0347    0.0207    0.0040  |  0.0904    0.0382    0.0096  | -0.0616    0.0430   -0.0042  |
  38 H             0.0223    0.0214   -0.0060  |  0.0324    0.0202    0.0181  | -0.0220    0.0096   -0.0863  |
  39 H             0.0145   -0.0075   -0.0392  |  0.0216   -0.0127   -0.0584  | -0.1537    0.0742    0.5283  |
  40 H            -0.0264   -0.0067   -0.0395  | -0.0521   -0.0161   -0.0822  |  0.1379   -0.1046    0.5482  |
  41 H            -0.0217   -0.0109   -0.0311  | -0.0446   -0.0368   -0.0993  |  0.0467    0.2875    0.4286  |
  42 H            -0.0137   -0.0250    0.0120  | -0.0334    0.0295   -0.0015  |  0.0056   -0.0102    0.0026  |
  43 H            -0.1109    0.0609    0.0487  |  0.0108   -0.0070   -0.0080  |  0.0064   -0.0023    0.0032  |
  44 H            -0.1334   -0.0660    0.0469  | -0.0735   -0.0273    0.0306  |  0.0321    0.0171   -0.0053  |
  45 H             0.0214    0.0340    0.0036  | -0.0201   -0.0302   -0.0038  | -0.0027   -0.0052   -0.0001  |
  46 H            -0.0793    0.0324   -0.0103  | -0.0767    0.0392   -0.0045  |  0.0254   -0.0078    0.0094  |
  47 H            -0.0103   -0.0016   -0.0025  | -0.0110   -0.0022   -0.0023  |  0.0073   -0.0016    0.0020  |
  48 H             0.0475   -0.0267   -0.0413  | -0.0072    0.0038    0.0041  | -0.0019    0.0011    0.0013  |
  49 H            -0.0071    0.0131   -0.0047  | -0.0054    0.0114   -0.0040  |  0.0041   -0.0097    0.0035  |
                                                                                                                          
  Index:                       103                            104                            105              
  Frequency:                 1446.49                        1459.28                        1467.69            
  Force constant:            8.8421                         1.3591                         1.3906             
  Reduced mass:              7.1726                         1.0833                         1.0956             
  IR intensity:              7.5164                         0.9733                         1.2255             
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O              0.0000   -0.0001   -0.0001  | -0.0002   -0.0006    0.0008  |  0.0006    0.0015    0.0002  |
  2 O              0.0002   -0.0002   -0.0002  |  0.0049   -0.0015   -0.0094  | -0.0005    0.0007    0.0009  |
  3 O              0.0586   -0.0358    0.0242  | -0.0001    0.0002   -0.0001  |  0.0000   -0.0003    0.0001  |
  4 C             -0.0003    0.0013    0.0017  |  0.0016   -0.0009   -0.0028  |  0.0001   -0.0071   -0.0013  |
  5 C              0.0106   -0.0010    0.0009  |  0.0001    0.0018    0.0016  |  0.0028    0.0039    0.0011  |
  6 C              0.0005    0.0017    0.0002  | -0.0005    0.0022   -0.0005  | -0.0069   -0.0012    0.0025  |
  7 C              0.0004   -0.0006   -0.0004  |  0.0003   -0.0036    0.0077  |  0.0235   -0.0387    0.0543  |
  8 C              0.0003   -0.0004    0.0000  | -0.0030   -0.0006   -0.0031  |  0.0041    0.0147    0.0425  |
  9 C             -0.0366   -0.0244    0.0074  |  0.0008    0.0004   -0.0005  | -0.0082    0.0009   -0.0007  |
  10 C            -0.0002   -0.0001    0.0002  |  0.0016   -0.0010   -0.0066  |  0.0017   -0.0007   -0.0004  |
  11 C            -0.0009    0.0057    0.0000  |  0.0002    0.0004    0.0010  |  0.0030    0.0023    0.0014  |
  12 C            -0.0049    0.0057    0.0046  |  0.0030   -0.0036   -0.0008  |  0.0002    0.0059   -0.0050  |
  13 C            -0.0022   -0.0064   -0.0001  |  0.0048   -0.0184   -0.0208  |  0.0055   -0.0012   -0.0095  |
  14 C            -0.0831    0.0263   -0.0306  |  0.0007   -0.0002    0.0003  |  0.0030   -0.0003    0.0014  |
  15 C             0.0221    0.0038    0.0011  |  0.0006   -0.0009    0.0010  | -0.0049    0.0018   -0.0032  |
  16 C             0.0074    0.0141    0.0105  |  0.0030    0.0037    0.0003  | -0.0202    0.0044    0.0030  |
  17 C             0.0001    0.0007   -0.0008  |  0.0152    0.0387   -0.0628  | -0.0012   -0.0024    0.0037  |
  18 C             0.1105    0.0683   -0.0327  | -0.0002   -0.0003    0.0001  | -0.0006   -0.0001   -0.0001  |
  19 C             0.2324   -0.2214    0.1135  | -0.0005    0.0006   -0.0002  | -0.0022    0.0008   -0.0009  |
  20 C             0.0751   -0.1972    0.0848  | -0.0005    0.0007   -0.0003  |  0.0013    0.0003   -0.0002  |
  21 C            -0.2536    0.3722   -0.1498  |  0.0008   -0.0014    0.0006  |  0.0002   -0.0004    0.0001  |
  22 C            -0.3005    0.0007   -0.0656  |  0.0013    0.0006    0.0002  | -0.0014   -0.0024    0.0002  |
  23 C             0.1788    0.0582    0.0243  | -0.0011   -0.0008   -0.0000  |  0.0025    0.0025   -0.0001  |
  24 H            -0.0139   -0.0015   -0.0023  |  0.0003   -0.0103    0.0009  |  0.0141   -0.0145    0.0026  |
  25 H            -0.0013   -0.0038   -0.0015  |  0.0060   -0.0092    0.0032  |  0.0064   -0.0100    0.0136  |
  26 H            -0.0006    0.0029   -0.0005  |  0.0138    0.0464   -0.0262  |  0.0752    0.4682   -0.2013  |
  27 H            -0.0032    0.0014    0.0010  | -0.0263   -0.0006   -0.0538  | -0.3188    0.0364   -0.4493  |
  28 H            -0.0009   -0.0022   -0.0017  |  0.0246    0.0305    0.0231  | -0.0842   -0.2997   -0.2079  |
  29 H            -0.0025    0.0013   -0.0038  | -0.0039   -0.0116    0.0409  |  0.0124    0.1053   -0.3512  |
  30 H            -0.0065   -0.0370   -0.0010  | -0.0049   -0.0041   -0.0002  | -0.0269   -0.0040   -0.0035  |
  31 H             0.0120   -0.0157   -0.0326  | -0.0026   -0.0014   -0.0074  | -0.0076    0.0033   -0.0109  |
  32 H             0.0102   -0.0094   -0.0095  | -0.0340    0.0126    0.0260  | -0.0418   -0.0590    0.0155  |
  33 H             0.0540   -0.0273   -0.0410  | -0.0047    0.0009    0.0025  |  0.0332   -0.0387    0.0692  |
  34 H             0.0031    0.0163   -0.0062  | -0.1221    0.1741    0.0355  | -0.0434    0.0464    0.0177  |
  35 H             0.0125    0.0109    0.0014  |  0.0494    0.0636    0.1895  |  0.0067    0.0121    0.0769  |
  36 H            -0.1401   -0.1105   -0.0113  | -0.0012    0.0011    0.0001  | -0.0065   -0.0040    0.0015  |
  37 H            -0.0331    0.0099   -0.0051  | -0.0068    0.0103   -0.0003  |  0.0456   -0.0140    0.0037  |
  38 H            -0.0560   -0.0405   -0.0139  | -0.0012    0.0035   -0.0128  |  0.0086   -0.0058    0.0387  |
  39 H             0.0301   -0.0825   -0.0361  |  0.0127   -0.0367   -0.0182  | -0.0219   -0.0651    0.1235  |
  40 H            -0.0869   -0.0388   -0.0535  | -0.0415   -0.0286   -0.0003  |  0.0977    0.1169   -0.1258  |
  41 H            -0.0039   -0.0147   -0.0314  | -0.0130    0.0156    0.0142  |  0.2078   -0.1070   -0.0393  |
  42 H            -0.0046   -0.0070    0.0044  | -0.3406   -0.5027    0.3192  |  0.0251    0.0245   -0.0184  |
  43 H             0.0016    0.0008    0.0079  |  0.0875    0.0715    0.6345  | -0.0090   -0.0028   -0.0349  |
  44 H            -0.3503   -0.2212    0.1337  |  0.0008    0.0004   -0.0000  | -0.0037   -0.0005    0.0022  |
  45 H             0.0000    0.0004   -0.0001  | -0.0014   -0.0042    0.0002  | -0.0023   -0.0086    0.0016  |
  46 H            -0.2562   -0.0412   -0.0329  |  0.0007    0.0001    0.0002  |  0.0007    0.0006   -0.0005  |
  47 H             0.2759   -0.0195    0.0730  | -0.0005    0.0007   -0.0005  | -0.0008   -0.0028    0.0008  |
  48 H            -0.0009    0.0006    0.0004  |  0.0021    0.0008   -0.0123  |  0.0025   -0.0017   -0.0022  |
  49 H             0.1532   -0.0784    0.0494  | -0.0007    0.0013   -0.0005  |  0.0012   -0.0032    0.0010  |
                                                                                                                          
  Index:                       106                            107                            108              
  Frequency:                 1475.44                        1477.90                        1484.78            
  Force constant:            1.4028                         7.1735                         1.4389             
  Reduced mass:              1.0937                         5.5744                         1.1078             
  IR intensity:              2.7613                         19.6881                        0.8141             
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O             -0.0000   -0.0008    0.0008  |  0.0001   -0.0001    0.0003  |  0.0002    0.0001    0.0007  |
  2 O             -0.0003   -0.0001    0.0001  |  0.0004   -0.0002   -0.0006  |  0.0010   -0.0001   -0.0017  |
  3 O              0.0003    0.0012   -0.0003  | -0.0207   -0.0546    0.0095  |  0.0024    0.0039   -0.0004  |
  4 C             -0.0041    0.0113    0.0091  | -0.0007   -0.0005   -0.0001  | -0.0023   -0.0004   -0.0010  |
  5 C             -0.0060   -0.0047   -0.0005  | -0.0047    0.0043   -0.0004  |  0.0058   -0.0012    0.0006  |
  6 C              0.0008   -0.0047   -0.0047  |  0.0014    0.0006    0.0005  |  0.0021    0.0023    0.0033  |
  7 C             -0.0108    0.0205   -0.0317  | -0.0046    0.0078   -0.0124  | -0.0056    0.0092   -0.0156  |
  8 C              0.0096    0.0163    0.0602  |  0.0013    0.0026    0.0083  |  0.0015    0.0026    0.0093  |
  9 C              0.0091    0.0010   -0.0035  |  0.0024    0.0056    0.0009  | -0.0087   -0.0097   -0.0003  |
  10 C             0.0043    0.0057    0.0024  |  0.0005    0.0004   -0.0008  |  0.0003    0.0000   -0.0033  |
  11 C            -0.0025   -0.0041   -0.0046  | -0.0036   -0.0093   -0.0046  | -0.0051   -0.0112   -0.0118  |
  12 C             0.0037    0.0242   -0.0183  |  0.0012    0.0026   -0.0026  | -0.0009    0.0028   -0.0008  |
  13 C            -0.0022   -0.0044   -0.0040  | -0.0024    0.0040    0.0045  | -0.0065    0.0195    0.0194  |
  14 C            -0.0043    0.0009   -0.0014  |  0.1282   -0.0063    0.0296  | -0.0167    0.0038   -0.0038  |
  15 C             0.0029   -0.0034    0.0030  | -0.0307    0.0124   -0.0185  | -0.0151    0.0312   -0.0312  |
  16 C             0.0204   -0.0025    0.0057  | -0.0056   -0.0098   -0.0021  | -0.0306   -0.0333   -0.0005  |
  17 C            -0.0005    0.0017   -0.0029  |  0.0007    0.0031   -0.0046  |  0.0025    0.0078   -0.0124  |
  18 C             0.0001   -0.0016    0.0009  | -0.0179   -0.0005    0.0020  |  0.0013    0.0027   -0.0005  |
  19 C             0.0063   -0.0029    0.0027  | -0.3024    0.1210   -0.1046  |  0.0296   -0.0124    0.0098  |
  20 C            -0.0015    0.0008   -0.0002  |  0.0142   -0.0302    0.0086  |  0.0027   -0.0000    0.0004  |
  21 C            -0.0005   -0.0009    0.0002  |  0.0341    0.0731   -0.0128  | -0.0061   -0.0010   -0.0010  |
  22 C             0.0037    0.0075   -0.0009  | -0.1032   -0.3034    0.0513  |  0.0036    0.0225   -0.0050  |
  23 C            -0.0074   -0.0074    0.0002  |  0.2776    0.2881   -0.0102  | -0.0185   -0.0205    0.0009  |
  24 H             0.0543    0.0216    0.0082  |  0.0074   -0.0019   -0.0001  | -0.0055   -0.0025   -0.0014  |
  25 H             0.0071    0.0193   -0.0003  | -0.0004    0.0038   -0.0009  | -0.0019    0.0049    0.0005  |
  26 H            -0.0365   -0.2568    0.1043  | -0.0263   -0.0977    0.0518  | -0.0328   -0.1224    0.0657  |
  27 H             0.1650   -0.0130    0.2565  |  0.0705   -0.0091    0.0957  |  0.0885   -0.0126    0.1180  |
  28 H            -0.1279   -0.4144   -0.2874  | -0.0156   -0.0551   -0.0383  | -0.0145   -0.0588   -0.0404  |
  29 H            -0.0023    0.1561   -0.5070  | -0.0004    0.0208   -0.0661  | -0.0039    0.0226   -0.0696  |
  30 H             0.0280    0.0253    0.0012  |  0.0418    0.0777    0.0020  |  0.0732    0.1366    0.0009  |
  31 H             0.0281   -0.0016    0.0413  | -0.0065    0.0286    0.0797  |  0.0005    0.0518    0.1461  |
  32 H            -0.1315   -0.2098    0.0378  | -0.0191   -0.0248    0.0066  | -0.0160    0.0092    0.0112  |
  33 H             0.0924   -0.1086    0.2139  |  0.0147   -0.0150    0.0224  |  0.0027    0.0003   -0.0031  |
  34 H            -0.0175    0.0669   -0.0037  |  0.0270   -0.0396   -0.0094  |  0.1202   -0.1907   -0.0370  |
  35 H             0.0221    0.0313    0.0532  | -0.0140   -0.0161   -0.0506  | -0.0658   -0.0800   -0.2276  |
  36 H            -0.0018    0.0041   -0.0015  |  0.0526    0.0305    0.0097  | -0.0040   -0.0108   -0.0022  |
  37 H            -0.0289    0.0143   -0.0018  |  0.1422   -0.2022    0.0095  |  0.1978   -0.3101    0.0087  |
  38 H            -0.0049    0.0041   -0.0287  |  0.0663   -0.0242    0.2291  |  0.0269   -0.1025    0.3654  |
  39 H             0.0338    0.0503   -0.1597  | -0.0258    0.0840    0.0332  | -0.1144    0.3200    0.1736  |
  40 H            -0.1183   -0.1145    0.0803  |  0.0921    0.0613    0.0029  |  0.4071    0.2882   -0.0165  |
  41 H            -0.2179    0.0922    0.0134  |  0.0213   -0.0231   -0.0180  |  0.1418   -0.1504   -0.1301  |
  42 H            -0.0097   -0.0222    0.0122  | -0.0225   -0.0384    0.0234  | -0.0626   -0.1033    0.0639  |
  43 H             0.0187   -0.0058    0.0276  |  0.0095    0.0038    0.0491  |  0.0203    0.0135    0.1366  |
  44 H             0.0075    0.0034   -0.0005  | -0.0273   -0.0087    0.0069  | -0.0026    0.0009    0.0002  |
  45 H            -0.0067   -0.0019   -0.0027  | -0.0025   -0.0015   -0.0010  | -0.0041   -0.0037   -0.0013  |
  46 H             0.0010   -0.0011   -0.0002  |  0.0533   -0.0451    0.0175  | -0.0080    0.0046   -0.0048  |
  47 H             0.0007    0.0085   -0.0022  | -0.0417   -0.3423    0.0736  | -0.0001    0.0259   -0.0038  |
  48 H            -0.0006   -0.0001   -0.0004  | -0.0003    0.0004   -0.0009  |  0.0017   -0.0003   -0.0038  |
  49 H            -0.0029    0.0112   -0.0034  |  0.0933   -0.4694    0.1333  | -0.0054    0.0335   -0.0089  |
                                                                                                                          
  Index:                       109                            110                            111              
  Frequency:                 1493.83                        1496.95                        1502.41            
  Force constant:            1.4298                         1.4350                         1.4538             
  Reduced mass:              1.0875                         1.0869                         1.0932             
  IR intensity:              1.2701                         0.6510                         0.2370             
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O              0.0003   -0.0002    0.0004  |  0.0004    0.0002    0.0002  | -0.0001    0.0001    0.0002  |
  2 O              0.0007    0.0005   -0.0009  |  0.0014    0.0018   -0.0012  | -0.0002   -0.0014   -0.0005  |
  3 O             -0.0004   -0.0008    0.0001  |  0.0002   -0.0004    0.0001  |  0.0001   -0.0013    0.0003  |
  4 C              0.0051    0.0090    0.0077  | -0.0030    0.0045    0.0002  | -0.0014   -0.0014   -0.0015  |
  5 C             -0.0008   -0.0074    0.0005  |  0.0004   -0.0049    0.0029  |  0.0038    0.0036   -0.0015  |
  6 C             -0.0009   -0.0008    0.0020  |  0.0012    0.0049    0.0023  | -0.0006   -0.0013   -0.0001  |
  7 C             -0.0006    0.0041   -0.0127  | -0.0020    0.0023   -0.0072  | -0.0004   -0.0010    0.0063  |
  8 C             -0.0009    0.0024    0.0112  |  0.0044    0.0070    0.0236  | -0.0007   -0.0040   -0.0118  |
  9 C             -0.0047   -0.0016   -0.0005  | -0.0046    0.0031   -0.0043  | -0.0060   -0.0035    0.0047  |
  10 C             0.0005    0.0019   -0.0012  | -0.0008   -0.0014   -0.0003  |  0.0003    0.0005   -0.0027  |
  11 C             0.0221    0.0519    0.0416  | -0.0102   -0.0272   -0.0202  | -0.0074   -0.0214   -0.0147  |
  12 C             0.0008   -0.0080    0.0051  | -0.0010   -0.0425    0.0314  |  0.0005    0.0344   -0.0236  |
  13 C            -0.0048    0.0153    0.0168  | -0.0064    0.0151    0.0201  | -0.0039    0.0152    0.0116  |
  14 C             0.0025   -0.0052    0.0021  |  0.0075    0.0008    0.0010  |  0.0090    0.0017    0.0014  |
  15 C             0.0054   -0.0127    0.0184  |  0.0103   -0.0237    0.0192  |  0.0191   -0.0414    0.0359  |
  16 C            -0.0127   -0.0114    0.0049  | -0.0062    0.0183   -0.0055  | -0.0126   -0.0195    0.0152  |
  17 C             0.0018    0.0034   -0.0073  |  0.0025    0.0015   -0.0076  |  0.0002    0.0051   -0.0045  |
  18 C            -0.0015    0.0008    0.0003  |  0.0005   -0.0001   -0.0001  | -0.0020    0.0002    0.0002  |
  19 C            -0.0058    0.0041   -0.0038  | -0.0024    0.0016   -0.0001  | -0.0033    0.0046   -0.0015  |
  20 C             0.0024   -0.0004    0.0001  | -0.0006    0.0009   -0.0005  |  0.0036   -0.0000   -0.0000  |
  21 C             0.0004   -0.0004    0.0001  | -0.0002   -0.0026    0.0006  | -0.0025   -0.0021   -0.0000  |
  22 C            -0.0017   -0.0060    0.0011  | -0.0025   -0.0019    0.0000  | -0.0074   -0.0070    0.0002  |
  23 C             0.0050    0.0052   -0.0002  |  0.0028    0.0026   -0.0001  |  0.0089    0.0077    0.0000  |
  24 H             0.0105    0.0325    0.0050  |  0.0427   -0.0084    0.0093  | -0.0356   -0.0038   -0.0078  |
  25 H            -0.0022    0.0094    0.0017  | -0.0030   -0.0034   -0.0005  |  0.0037    0.0052    0.0044  |
  26 H            -0.0081   -0.0725    0.0269  | -0.0175   -0.0497    0.0329  |  0.0300    0.0167   -0.0306  |
  27 H             0.0199    0.0116    0.0924  |  0.0416   -0.0082    0.0502  | -0.0096   -0.0043   -0.0384  |
  28 H            -0.0265   -0.0852   -0.0590  | -0.0440   -0.1752   -0.1206  |  0.0237    0.0952    0.0660  |
  29 H             0.0117    0.0288   -0.1065  | -0.0104    0.0621   -0.1967  | -0.0078   -0.0302    0.1061  |
  30 H            -0.2877   -0.5179   -0.0078  |  0.1319    0.2382    0.0030  |  0.0989    0.1785    0.0028  |
  31 H             0.0151   -0.1902   -0.5543  |  0.0102    0.0767    0.2599  | -0.0006    0.0589    0.1946  |
  32 H             0.0301    0.0997    0.0034  |  0.1762    0.4154   -0.0144  | -0.1507   -0.3044    0.0259  |
  33 H            -0.0444    0.0504   -0.0787  | -0.1770    0.2045   -0.3625  |  0.1359   -0.1538    0.2761  |
  34 H             0.1077   -0.1509   -0.0350  |  0.1359   -0.1815   -0.0453  |  0.0849   -0.1119   -0.0305  |
  35 H            -0.0544   -0.0678   -0.1837  | -0.0629   -0.0831   -0.2173  | -0.0418   -0.0472   -0.1390  |
  36 H             0.0282    0.0217    0.0023  | -0.0264   -0.0042    0.0005  | -0.0166   -0.0166    0.0019  |
  37 H            -0.0851    0.1652   -0.0004  | -0.1274    0.2151   -0.0075  | -0.2356    0.4083   -0.0135  |
  38 H            -0.0097    0.0599   -0.1802  | -0.0206    0.0610   -0.2414  | -0.0376    0.1174   -0.4442  |
  39 H            -0.0384    0.1130    0.0534  |  0.0209   -0.1993    0.0732  | -0.0464    0.2052    0.0099  |
  40 H             0.1535    0.1186   -0.0341  | -0.0781   -0.0320   -0.0517  |  0.2046    0.1627   -0.0655  |
  41 H             0.0664   -0.0825   -0.0807  |  0.1529   -0.0134    0.0609  |  0.0189   -0.1197   -0.1617  |
  42 H            -0.0376   -0.0593    0.0373  | -0.0411   -0.0588    0.0382  | -0.0212   -0.0380    0.0234  |
  43 H             0.0034    0.0122    0.0846  | -0.0263    0.0280    0.0933  |  0.0365   -0.0098    0.0443  |
  44 H            -0.0026   -0.0002   -0.0007  | -0.0012   -0.0034   -0.0025  | -0.0021    0.0029    0.0032  |
  45 H            -0.0024   -0.0007   -0.0010  | -0.0018   -0.0010   -0.0005  | -0.0006   -0.0020    0.0001  |
  46 H            -0.0004    0.0011   -0.0013  | -0.0001    0.0008    0.0006  | -0.0011    0.0022   -0.0017  |
  47 H             0.0016   -0.0071    0.0013  |  0.0048   -0.0028    0.0006  |  0.0107   -0.0088    0.0027  |
  48 H             0.0038   -0.0017   -0.0046  |  0.0100   -0.0047   -0.0101  | -0.0054    0.0031    0.0045  |
  49 H             0.0017   -0.0086    0.0025  |  0.0017   -0.0025    0.0009  |  0.0046   -0.0107    0.0037  |
                                                                                                                          
  Index:                       112                            113                            114              
  Frequency:                 1512.90                        1515.31                        1569.10            
  Force constant:            1.4503                         1.4533                         14.2234            
  Reduced mass:              1.0754                         1.0743                         9.8051             
  IR intensity:              2.7467                         1.9856                         1.6934             
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O              0.0000    0.0001   -0.0005  |  0.0003    0.0006    0.0001  |  0.0000    0.0000    0.0000  |
  2 O             -0.0001    0.0011    0.0008  |  0.0006    0.0001   -0.0012  | -0.0000    0.0000    0.0000  |
  3 O              0.0003   -0.0009    0.0003  | -0.0004   -0.0003    0.0000  | -0.0126    0.0069   -0.0025  |
  4 C              0.0024   -0.0005    0.0004  |  0.0018   -0.0042   -0.0003  |  0.0012   -0.0018    0.0001  |
  5 C             -0.0007    0.0009    0.0013  | -0.0037    0.0004    0.0001  | -0.0016    0.0099    0.0006  |
  6 C             -0.0011   -0.0001   -0.0030  | -0.0020    0.0023    0.0050  | -0.0000    0.0001    0.0000  |
  7 C              0.0004   -0.0021    0.0107  |  0.0130   -0.0190    0.0271  | -0.0004    0.0005   -0.0000  |
  8 C              0.0002    0.0021    0.0050  | -0.0006    0.0003   -0.0020  | -0.0001    0.0002   -0.0001  |
  9 C              0.0027   -0.0142   -0.0008  |  0.0124   -0.0040    0.0009  | -0.0003   -0.0007   -0.0051  |
  10 C            -0.0006   -0.0005    0.0036  | -0.0011   -0.0012   -0.0039  | -0.0001    0.0000    0.0001  |
  11 C            -0.0025   -0.0047   -0.0030  | -0.0008    0.0015    0.0012  | -0.0060   -0.0012   -0.0026  |
  12 C            -0.0014   -0.0308    0.0191  |  0.0001    0.0032    0.0002  | -0.0004   -0.0021    0.0001  |
  13 C             0.0091   -0.0254   -0.0255  | -0.0086    0.0351    0.0335  | -0.0000   -0.0010   -0.0010  |
  14 C            -0.0014    0.0036   -0.0002  | -0.0034    0.0025   -0.0009  |  0.1351    0.0568    0.0268  |
  15 C             0.0054   -0.0095    0.0081  | -0.0020    0.0080   -0.0079  |  0.0044   -0.0153    0.0096  |
  16 C             0.0111   -0.0483    0.0102  |  0.0402   -0.0122    0.0036  | -0.0007   -0.0046   -0.0042  |
  17 C            -0.0007   -0.0064    0.0069  |  0.0019    0.0052   -0.0084  | -0.0000   -0.0001    0.0001  |
  18 C            -0.0012    0.0028    0.0003  |  0.0003   -0.0001    0.0004  | -0.0881    0.0016    0.0068  |
  19 C             0.0029    0.0025    0.0000  | -0.0020   -0.0008   -0.0001  | -0.4232   -0.3511   -0.0219  |
  20 C             0.0035   -0.0018    0.0010  | -0.0013   -0.0011    0.0005  |  0.1190   -0.1159    0.0430  |
  21 C            -0.0040    0.0005   -0.0010  |  0.0005    0.0036   -0.0008  |  0.1454    0.4883   -0.0978  |
  22 C            -0.0058   -0.0038   -0.0003  |  0.0016   -0.0005    0.0005  |  0.3232    0.0789    0.0549  |
  23 C             0.0055    0.0044    0.0001  | -0.0002   -0.0001    0.0000  | -0.1640   -0.1632    0.0040  |
  24 H             0.0176   -0.0061    0.0043  |  0.0115   -0.0032    0.0023  | -0.0024   -0.0034   -0.0005  |
  25 H             0.0021   -0.0121   -0.0021  | -0.0009    0.0011    0.0093  | -0.0003   -0.0002   -0.0003  |
  26 H             0.0438    0.0408   -0.0545  |  0.0460    0.2427   -0.1155  |  0.0017   -0.0039   -0.0002  |
  27 H            -0.0280    0.0003   -0.0569  | -0.1503    0.0191   -0.2134  |  0.0024   -0.0009    0.0007  |
  28 H            -0.0082   -0.0463   -0.0317  |  0.0014    0.0127    0.0084  | -0.0001   -0.0002   -0.0003  |
  29 H             0.0006    0.0135   -0.0468  |  0.0009   -0.0057    0.0187  |  0.0006   -0.0002    0.0003  |
  30 H             0.0268    0.0419    0.0015  |  0.0044   -0.0023    0.0016  |  0.0079    0.0107   -0.0011  |
  31 H             0.0015    0.0131    0.0468  | -0.0068    0.0035   -0.0026  |  0.0063   -0.0020    0.0162  |
  32 H             0.1352    0.2584   -0.0286  | -0.0149   -0.0055    0.0100  |  0.0026    0.0113    0.0005  |
  33 H            -0.1172    0.1303   -0.2439  | -0.0014    0.0026    0.0101  |  0.0054   -0.0024   -0.0169  |
  34 H            -0.1962    0.2141    0.0769  |  0.2445   -0.3249   -0.0832  | -0.0083    0.0065    0.0034  |
  35 H             0.0801    0.0960    0.2799  | -0.1169   -0.1455   -0.3772  |  0.0021    0.0028    0.0102  |
  36 H            -0.0008   -0.0064   -0.0004  |  0.0084   -0.0053   -0.0011  |  0.0364   -0.0705   -0.0059  |
  37 H            -0.0664    0.0937   -0.0049  |  0.0323   -0.0870    0.0008  | -0.0179    0.0328    0.0054  |
  38 H            -0.0114    0.0256   -0.1030  |  0.0046   -0.0254    0.0860  |  0.0043    0.0006   -0.0324  |
  39 H            -0.0712    0.5299   -0.1360  |  0.0378    0.1764   -0.2685  | -0.0178    0.0505    0.0415  |
  40 H             0.2539    0.1022    0.1904  | -0.1737   -0.1974    0.2051  |  0.0466    0.0260    0.0102  |
  41 H            -0.3573    0.0096   -0.1741  | -0.4661    0.1787    0.0067  |  0.0054   -0.0125   -0.0168  |
  42 H             0.0323    0.0609   -0.0370  | -0.0421   -0.0691    0.0438  |  0.0005    0.0008   -0.0006  |
  43 H            -0.0371    0.0047   -0.0774  |  0.0149    0.0093    0.0987  | -0.0004   -0.0000   -0.0012  |
  44 H             0.0035    0.0028   -0.0048  |  0.0090    0.0035   -0.0028  | -0.0887   -0.0109    0.0046  |
  45 H             0.0024    0.0017    0.0010  |  0.0006   -0.0024    0.0012  | -0.0000   -0.0000    0.0000  |
  46 H            -0.0052    0.0022   -0.0035  |  0.0014   -0.0026    0.0010  |  0.1235   -0.1028    0.0169  |
  47 H             0.0059   -0.0044    0.0022  | -0.0021   -0.0002   -0.0003  | -0.3225    0.0941   -0.0943  |
  48 H             0.0033   -0.0021   -0.0023  |  0.0028   -0.0010   -0.0027  |  0.0001   -0.0000   -0.0001  |
  49 H             0.0028   -0.0069    0.0026  | -0.0007   -0.0016    0.0002  | -0.1052    0.1098   -0.0594  |
                                                                                                                          
  Index:                       115                            116                            117              
  Frequency:                 1637.48                        2833.72                        2884.04            
  Force constant:            14.1526                        5.0713                         5.2657             
  Reduced mass:              8.9585                         1.0719                         1.0745             
  IR intensity:              8.8791                         41.9955                        40.9404            
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O             -0.0000    0.0000   -0.0000  |  0.0000   -0.0000   -0.0000  | -0.0000    0.0000    0.0001  |
  2 O             -0.0000    0.0000   -0.0000  |  0.0000    0.0000   -0.0000  | -0.0001    0.0000    0.0002  |
  3 O              0.0080    0.0098    0.0006  |  0.0001   -0.0001    0.0001  |  0.0000    0.0000    0.0000  |
  4 C             -0.0013   -0.0045    0.0009  | -0.0001    0.0001   -0.0001  |  0.0010    0.0009   -0.0030  |
  5 C              0.0069    0.0130   -0.0060  |  0.0008   -0.0001   -0.0044  |  0.0100    0.0019   -0.0764  |
  6 C              0.0001   -0.0001    0.0000  |  0.0001    0.0000   -0.0001  | -0.0011   -0.0000    0.0014  |
  7 C              0.0000    0.0004   -0.0002  |  0.0000    0.0001   -0.0000  |  0.0001    0.0006    0.0005  |
  8 C              0.0002    0.0007   -0.0001  | -0.0000    0.0000   -0.0001  | -0.0005   -0.0012    0.0014  |
  9 C              0.0659    0.0332   -0.0134  | -0.0004    0.0008    0.0032  | -0.0010   -0.0002   -0.0034  |
  10 C            -0.0001   -0.0001    0.0000  |  0.0000    0.0000   -0.0000  |  0.0001   -0.0000    0.0001  |
  11 C             0.0008    0.0007    0.0002  |  0.0008    0.0007   -0.0019  | -0.0007   -0.0008    0.0028  |
  12 C            -0.0008   -0.0001    0.0005  |  0.0001   -0.0000   -0.0001  |  0.0046   -0.0009    0.0030  |
  13 C            -0.0003    0.0004    0.0003  | -0.0000   -0.0001   -0.0000  |  0.0000   -0.0002    0.0009  |
  14 C            -0.0295   -0.0120   -0.0000  |  0.0001    0.0013    0.0758  |  0.0002   -0.0001   -0.0037  |
  15 C             0.0019    0.0005   -0.0040  |  0.0006   -0.0017    0.0008  |  0.0000   -0.0001    0.0004  |
  16 C            -0.0033    0.0030   -0.0121  | -0.0005    0.0003   -0.0004  | -0.0006   -0.0001    0.0005  |
  17 C             0.0001   -0.0001    0.0000  | -0.0000   -0.0000   -0.0001  |  0.0014    0.0017    0.0033  |
  18 C            -0.5792   -0.0817    0.0536  |  0.0004    0.0003   -0.0001  |  0.0005   -0.0004    0.0005  |
  19 C             0.0818    0.0744   -0.0009  |  0.0034    0.0004    0.0027  | -0.0003   -0.0000   -0.0001  |
  20 C             0.5831   -0.0331    0.0120  | -0.0006    0.0002   -0.0002  |  0.0000   -0.0000    0.0000  |
  21 C            -0.1154   -0.0488   -0.0060  | -0.0002   -0.0011    0.0001  |  0.0001    0.0001   -0.0000  |
  22 C            -0.0287   -0.0103   -0.0035  | -0.0008    0.0004   -0.0001  |  0.0001   -0.0000    0.0000  |
  23 C             0.0101    0.0042    0.0008  |  0.0001    0.0003   -0.0001  |  0.0000   -0.0000    0.0000  |
  24 H            -0.0119   -0.0067   -0.0064  | -0.0093   -0.0005    0.0529  | -0.1210   -0.0266    0.9825  |
  25 H             0.0001    0.0010    0.0001  | -0.0010   -0.0001    0.0014  |  0.0134    0.0008   -0.0171  |
  26 H            -0.0015    0.0008    0.0011  |  0.0007    0.0002    0.0001  | -0.0022   -0.0010   -0.0015  |
  27 H             0.0015   -0.0010   -0.0025  | -0.0004   -0.0014    0.0000  | -0.0001   -0.0028   -0.0006  |
  28 H            -0.0014    0.0002   -0.0002  | -0.0001   -0.0006    0.0010  |  0.0041    0.0112   -0.0135  |
  29 H             0.0031   -0.0010    0.0021  |  0.0001    0.0002    0.0001  |  0.0011    0.0025    0.0021  |
  30 H             0.0009   -0.0006    0.0004  | -0.0048   -0.0001    0.0149  |  0.0035    0.0007   -0.0302  |
  31 H            -0.0028    0.0023   -0.0010  | -0.0040   -0.0077    0.0013  |  0.0049    0.0096   -0.0016  |
  32 H             0.0013    0.0018   -0.0008  | -0.0009    0.0001   -0.0013  | -0.0449    0.0131   -0.0601  |
  33 H             0.0055   -0.0053   -0.0080  |  0.0006    0.0002    0.0003  | -0.0016   -0.0070    0.0006  |
  34 H             0.0033   -0.0023   -0.0015  |  0.0006    0.0000    0.0005  | -0.0036   -0.0006   -0.0042  |
  35 H            -0.0007   -0.0009   -0.0021  | -0.0002    0.0003   -0.0003  |  0.0016   -0.0007   -0.0004  |
  36 H            -0.0248    0.0067   -0.0015  | -0.0229   -0.0216   -0.9945  | -0.0006    0.0027    0.0531  |
  37 H             0.0085   -0.0033   -0.0022  | -0.0023   -0.0046    0.0249  |  0.0012   -0.0004   -0.0073  |
  38 H            -0.0098   -0.0137    0.0139  | -0.0094    0.0123    0.0033  | -0.0012    0.0018    0.0011  |
  39 H             0.0046   -0.0438   -0.0029  |  0.0031    0.0001    0.0002  |  0.0008   -0.0002   -0.0011  |
  40 H            -0.0199   -0.0221    0.0201  |  0.0001    0.0005    0.0017  |  0.0022   -0.0028   -0.0005  |
  41 H             0.0123    0.0272    0.0404  | -0.0002   -0.0017    0.0001  |  0.0017    0.0037   -0.0017  |
  42 H            -0.0000    0.0004   -0.0001  |  0.0005    0.0008    0.0016  | -0.0146   -0.0193   -0.0450  |
  43 H            -0.0009    0.0003   -0.0001  | -0.0001   -0.0002   -0.0000  | -0.0003   -0.0022    0.0017  |
  44 H             0.0246    0.2987   -0.1610  | -0.0009    0.0022    0.0000  | -0.0056    0.0054   -0.0027  |
  45 H            -0.0000   -0.0003    0.0001  |  0.0000    0.0000    0.0001  |  0.0001   -0.0003   -0.0007  |
  46 H            -0.0983    0.3317   -0.1755  |  0.0010    0.0022   -0.0006  | -0.0006   -0.0013    0.0001  |
  47 H             0.0564   -0.0106    0.0176  | -0.0001    0.0007   -0.0001  |  0.0000   -0.0001   -0.0000  |
  48 H             0.0002   -0.0001   -0.0001  | -0.0000   -0.0001    0.0001  | -0.0002    0.0004   -0.0003  |
  49 H             0.0142    0.0010   -0.0026  |  0.0013   -0.0004    0.0002  | -0.0000    0.0000   -0.0000  |
                                                                                                                          
  Index:                       118                            119                            120              
  Frequency:                 2891.29                        2925.13                        2954.30            
  Force constant:            5.2803                         5.4222                         5.5925             
  Reduced mass:              1.0721                         1.0756                         1.0875             
  IR intensity:              59.8557                        75.6490                        34.6781            
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O              0.0002    0.0001    0.0003  | -0.0002   -0.0002    0.0003  | -0.0000   -0.0000    0.0001  |
  2 O              0.0023   -0.0009   -0.0031  | -0.0001   -0.0001    0.0002  | -0.0000   -0.0000    0.0000  |
  3 O             -0.0000   -0.0000    0.0000  |  0.0000    0.0000    0.0000  |  0.0000    0.0000    0.0000  |
  4 C              0.0000    0.0000   -0.0001  | -0.0001   -0.0003    0.0003  |  0.0012    0.0006   -0.0027  |
  5 C              0.0005    0.0001   -0.0038  |  0.0002   -0.0000   -0.0016  |  0.0002    0.0001   -0.0021  |
  6 C             -0.0014    0.0003    0.0021  |  0.0475    0.0027   -0.0619  |  0.0003   -0.0001   -0.0005  |
  7 C              0.0001    0.0001    0.0002  | -0.0004   -0.0036   -0.0003  | -0.0017   -0.0047    0.0010  |
  8 C              0.0002   -0.0005    0.0018  | -0.0002   -0.0005    0.0008  | -0.0001    0.0002    0.0024  |
  9 C             -0.0000   -0.0000   -0.0002  | -0.0001   -0.0000   -0.0001  | -0.0000   -0.0001   -0.0003  |
  10 C            -0.0021   -0.0011   -0.0029  |  0.0018    0.0003   -0.0019  |  0.0000    0.0000   -0.0000  |
  11 C            -0.0000    0.0000    0.0005  | -0.0001    0.0001    0.0010  |  0.0221    0.0210   -0.0779  |
  12 C             0.0001    0.0003   -0.0002  |  0.0001   -0.0000    0.0012  |  0.0009    0.0001    0.0009  |
  13 C            -0.0002    0.0004    0.0003  |  0.0012    0.0035    0.0021  |  0.0006   -0.0000    0.0007  |
  14 C             0.0000   -0.0000   -0.0003  |  0.0000   -0.0000   -0.0002  |  0.0001    0.0002   -0.0004  |
  15 C            -0.0000    0.0001    0.0001  |  0.0001   -0.0001   -0.0001  | -0.0055    0.0078    0.0092  |
  16 C            -0.0001   -0.0000    0.0000  | -0.0000    0.0000   -0.0000  |  0.0000    0.0002   -0.0000  |
  17 C            -0.0259   -0.0312   -0.0642  | -0.0007   -0.0012   -0.0020  | -0.0001   -0.0001   -0.0002  |
  18 C             0.0000   -0.0000    0.0000  |  0.0000   -0.0000    0.0000  |  0.0000   -0.0000    0.0000  |
  19 C            -0.0000   -0.0000   -0.0000  | -0.0000    0.0000   -0.0000  | -0.0001    0.0000   -0.0000  |
  20 C            -0.0000   -0.0000    0.0000  |  0.0000    0.0000   -0.0000  |  0.0000    0.0000   -0.0000  |
  21 C             0.0000    0.0000   -0.0000  | -0.0000   -0.0000   -0.0000  |  0.0000    0.0000    0.0000  |
  22 C             0.0000    0.0000   -0.0000  |  0.0000   -0.0000    0.0000  |  0.0000   -0.0001    0.0000  |
  23 C            -0.0000    0.0000   -0.0000  |  0.0000   -0.0000    0.0000  |  0.0000   -0.0000    0.0000  |
  24 H            -0.0063   -0.0012    0.0496  | -0.0028   -0.0005    0.0213  | -0.0037   -0.0029    0.0299  |
  25 H             0.0183    0.0008   -0.0233  | -0.6034   -0.0385    0.7855  | -0.0044   -0.0005    0.0064  |
  26 H            -0.0021   -0.0004   -0.0016  | -0.0078   -0.0064   -0.0083  | -0.0014   -0.0019   -0.0002  |
  27 H            -0.0005   -0.0015    0.0002  |  0.0224    0.0533   -0.0080  |  0.0208    0.0558   -0.0081  |
  28 H            -0.0003    0.0138   -0.0173  |  0.0012    0.0066   -0.0093  |  0.0038    0.0162   -0.0218  |
  29 H            -0.0025   -0.0063   -0.0006  |  0.0003   -0.0011   -0.0002  | -0.0032   -0.0192   -0.0048  |
  30 H             0.0006   -0.0000   -0.0056  |  0.0020   -0.0006   -0.0135  | -0.1135    0.0388    0.9088  |
  31 H            -0.0002   -0.0002    0.0003  | -0.0002    0.0003    0.0006  | -0.1623   -0.2960    0.0700  |
  32 H             0.0012   -0.0009    0.0013  | -0.0062    0.0015   -0.0081  | -0.0077    0.0027   -0.0107  |
  33 H            -0.0022   -0.0034   -0.0006  |  0.0022    0.0019   -0.0001  | -0.0027   -0.0039   -0.0004  |
  34 H            -0.0028   -0.0002   -0.0040  | -0.0328   -0.0055   -0.0516  | -0.0050   -0.0013   -0.0082  |
  35 H             0.0057   -0.0037    0.0015  |  0.0362   -0.0306    0.0059  | -0.0020    0.0018    0.0003  |
  36 H            -0.0000    0.0002    0.0044  | -0.0001    0.0001    0.0026  | -0.0021   -0.0021    0.0157  |
  37 H             0.0002   -0.0000   -0.0008  | -0.0000   -0.0000    0.0007  |  0.0061    0.0032   -0.1200  |
  38 H             0.0006   -0.0008   -0.0002  | -0.0013    0.0019    0.0007  |  0.0616   -0.0909   -0.0268  |
  39 H             0.0005    0.0001    0.0001  |  0.0006    0.0001    0.0002  | -0.0007   -0.0001   -0.0001  |
  40 H             0.0005   -0.0005   -0.0001  |  0.0001    0.0002   -0.0004  |  0.0008   -0.0009   -0.0002  |
  41 H             0.0003    0.0005   -0.0002  |  0.0003   -0.0005   -0.0001  | -0.0002   -0.0008    0.0011  |
  42 H             0.2855    0.3756    0.8749  |  0.0079    0.0107    0.0241  |  0.0009    0.0011    0.0026  |
  43 H             0.0045    0.0203   -0.0396  |  0.0025    0.0037   -0.0019  |  0.0002    0.0003   -0.0002  |
  44 H            -0.0003    0.0004   -0.0003  | -0.0004    0.0002   -0.0001  | -0.0003    0.0005   -0.0003  |
  45 H            -0.0002   -0.0008   -0.0014  | -0.0047   -0.0029   -0.0002  | -0.0001   -0.0001   -0.0005  |
  46 H             0.0001    0.0001   -0.0001  | -0.0003   -0.0006    0.0002  | -0.0002   -0.0005    0.0002  |
  47 H            -0.0000   -0.0001    0.0000  |  0.0000    0.0002   -0.0000  |  0.0001    0.0006   -0.0002  |
  48 H             0.0033   -0.0027    0.0045  | -0.0004    0.0003   -0.0010  | -0.0001    0.0001   -0.0001  |
  49 H             0.0000   -0.0000    0.0000  | -0.0002    0.0001   -0.0001  | -0.0001    0.0001   -0.0000  |
                                                                                                                          
  Index:                       121                            122                            123              
  Frequency:                 2962.50                        2971.26                        2976.75            
  Force constant:            5.6422                         5.5652                         5.7299             
  Reduced mass:              1.0911                         1.0699                         1.0975             
  IR intensity:              6.8414                         17.1840                        59.9351            
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O              0.0000    0.0001    0.0000  | -0.0000   -0.0000    0.0000  |  0.0000   -0.0001    0.0001  |
  2 O             -0.0000    0.0000    0.0000  | -0.0000    0.0000    0.0000  | -0.0001   -0.0000    0.0001  |
  3 O              0.0000    0.0000    0.0000  | -0.0001   -0.0001    0.0000  |  0.0000   -0.0000    0.0000  |
  4 C             -0.0000    0.0000   -0.0001  | -0.0002   -0.0017   -0.0003  |  0.0004    0.0007   -0.0004  |
  5 C             -0.0007   -0.0001   -0.0030  |  0.0002   -0.0000   -0.0002  | -0.0010   -0.0010   -0.0047  |
  6 C              0.0009   -0.0001    0.0029  |  0.0009    0.0005   -0.0010  | -0.0002    0.0010   -0.0018  |
  7 C             -0.0020   -0.0026   -0.0006  |  0.0062    0.0154   -0.0022  |  0.0081    0.0167   -0.0010  |
  8 C             -0.0002   -0.0014    0.0010  |  0.0006    0.0033    0.0004  | -0.0015   -0.0083    0.0054  |
  9 C             -0.0000    0.0001   -0.0000  |  0.0002   -0.0001   -0.0001  | -0.0000    0.0001   -0.0001  |
  10 C             0.0000   -0.0001   -0.0002  |  0.0001    0.0001   -0.0000  |  0.0000   -0.0000    0.0001  |
  11 C             0.0003    0.0006    0.0002  | -0.0245   -0.0443    0.0026  |  0.0035    0.0067   -0.0010  |
  12 C            -0.0298   -0.0109   -0.0307  | -0.0016   -0.0009   -0.0013  | -0.0514   -0.0234   -0.0474  |
  13 C             0.0538   -0.0175    0.0486  |  0.0005    0.0000    0.0009  | -0.0358    0.0156   -0.0250  |
  14 C            -0.0000   -0.0001   -0.0001  | -0.0007    0.0016    0.0016  | -0.0000   -0.0000   -0.0001  |
  15 C             0.0006   -0.0008   -0.0008  | -0.0282    0.0372    0.0239  | -0.0009    0.0014    0.0021  |
  16 C             0.0014   -0.0005   -0.0001  |  0.0006    0.0001   -0.0003  | -0.0012    0.0011    0.0003  |
  17 C            -0.0001   -0.0000    0.0003  | -0.0001   -0.0002   -0.0000  | -0.0016   -0.0030    0.0008  |
  18 C            -0.0003    0.0004   -0.0001  | -0.0000    0.0000    0.0000  | -0.0006    0.0009   -0.0002  |
  19 C            -0.0000   -0.0000   -0.0000  |  0.0001   -0.0000    0.0000  |  0.0000    0.0000    0.0000  |
  20 C             0.0000   -0.0000   -0.0000  | -0.0001   -0.0000   -0.0000  | -0.0000   -0.0001    0.0000  |
  21 C             0.0000   -0.0000   -0.0000  |  0.0000    0.0000   -0.0000  | -0.0000    0.0000   -0.0000  |
  22 C             0.0000    0.0000   -0.0000  | -0.0001   -0.0004    0.0001  | -0.0000   -0.0000    0.0000  |
  23 C            -0.0000    0.0000   -0.0000  | -0.0000    0.0001   -0.0000  | -0.0000    0.0000   -0.0000  |
  24 H            -0.0030   -0.0011    0.0310  | -0.0003    0.0005    0.0006  | -0.0053   -0.0010    0.0500  |
  25 H             0.0120    0.0012   -0.0165  | -0.0096   -0.0006    0.0124  | -0.0110   -0.0015    0.0144  |
  26 H             0.0096    0.0045    0.0117  | -0.0001    0.0065   -0.0052  | -0.0159   -0.0002   -0.0213  |
  27 H             0.0106    0.0265   -0.0056  | -0.0765   -0.1955    0.0317  | -0.0818   -0.2067    0.0363  |
  28 H             0.0019    0.0097   -0.0140  | -0.0002   -0.0021    0.0058  |  0.0086    0.0555   -0.0796  |
  29 H             0.0014    0.0061    0.0026  | -0.0058   -0.0371   -0.0096  |  0.0098    0.0450    0.0165  |
  30 H             0.0009    0.0002   -0.0053  | -0.0375   -0.0175    0.1961  |  0.0041    0.0027   -0.0185  |
  31 H            -0.0043   -0.0076    0.0031  |  0.3311    0.5827   -0.2193  | -0.0487   -0.0868    0.0317  |
  32 H             0.2440   -0.0888    0.3600  |  0.0095   -0.0039    0.0143  |  0.3407   -0.1315    0.4988  |
  33 H             0.1445    0.2175    0.0341  |  0.0100    0.0139    0.0027  |  0.2952    0.4304    0.0795  |
  34 H            -0.3564   -0.1109   -0.6120  | -0.0073   -0.0022   -0.0125  |  0.1623    0.0572    0.2799  |
  35 H            -0.3244    0.3217   -0.0035  | -0.0007    0.0015    0.0003  |  0.2716   -0.2613    0.0130  |
  36 H            -0.0000    0.0001    0.0011  | -0.0003   -0.0005   -0.0155  | -0.0002    0.0001    0.0024  |
  37 H            -0.0004   -0.0003    0.0059  | -0.0020    0.0193   -0.1198  |  0.0021    0.0001   -0.0213  |
  38 H            -0.0075    0.0110    0.0036  |  0.3422   -0.4970   -0.1732  |  0.0112   -0.0161   -0.0047  |
  39 H            -0.0089   -0.0021   -0.0023  | -0.0024   -0.0003   -0.0009  |  0.0036    0.0015    0.0015  |
  40 H            -0.0051    0.0083    0.0023  | -0.0029    0.0043    0.0012  |  0.0111   -0.0140   -0.0029  |
  41 H            -0.0000   -0.0005   -0.0000  | -0.0019   -0.0052    0.0022  | -0.0002    0.0008    0.0003  |
  42 H            -0.0007   -0.0008   -0.0024  |  0.0001    0.0001    0.0004  | -0.0027   -0.0045   -0.0050  |
  43 H            -0.0009    0.0010   -0.0001  |  0.0010    0.0018   -0.0002  |  0.0219    0.0385   -0.0039  |
  44 H             0.0020   -0.0034    0.0020  |  0.0002    0.0001    0.0001  |  0.0043   -0.0072    0.0041  |
  45 H             0.0004   -0.0004   -0.0002  |  0.0000   -0.0001   -0.0003  | -0.0006    0.0005   -0.0003  |
  46 H             0.0001    0.0002   -0.0000  |  0.0005    0.0006   -0.0003  |  0.0008    0.0015   -0.0007  |
  47 H            -0.0000   -0.0003    0.0001  |  0.0005    0.0040   -0.0011  |  0.0000    0.0001   -0.0000  |
  48 H            -0.0002    0.0000   -0.0000  |  0.0001   -0.0000   -0.0000  |  0.0002   -0.0003    0.0000  |
  49 H             0.0000    0.0000    0.0000  |  0.0007   -0.0003    0.0003  |  0.0001   -0.0001    0.0001  |
                                                                                                                          
  Index:                       124                            125                            126              
  Frequency:                 2977.67                        2979.68                        2986.27            
  Force constant:            5.6165                         5.6181                         5.5269             
  Reduced mass:              1.0751                         1.0740                         1.0519             
  IR intensity:              40.3219                        86.4807                        44.2243            
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O             -0.0000    0.0001   -0.0001  |  0.0000   -0.0002    0.0002  | -0.0001   -0.0001   -0.0000  |
  2 O             -0.0000    0.0000   -0.0000  |  0.0000   -0.0000    0.0000  |  0.0000    0.0001    0.0001  |
  3 O             -0.0000   -0.0000    0.0000  | -0.0000   -0.0000   -0.0000  |  0.0000    0.0000    0.0000  |
  4 C             -0.0005   -0.0003    0.0006  |  0.0012    0.0026   -0.0004  | -0.0001   -0.0002    0.0001  |
  5 C             -0.0001    0.0001    0.0000  | -0.0001   -0.0002    0.0013  | -0.0002    0.0008   -0.0021  |
  6 C             -0.0019   -0.0011    0.0018  |  0.0030    0.0016   -0.0024  |  0.0034   -0.0017   -0.0051  |
  7 C             -0.0161   -0.0363    0.0039  |  0.0241    0.0565   -0.0074  | -0.0000   -0.0006    0.0009  |
  8 C             -0.0002   -0.0009   -0.0014  | -0.0018   -0.0090    0.0001  | -0.0004   -0.0025    0.0040  |
  9 C              0.0002   -0.0001   -0.0001  |  0.0001   -0.0000   -0.0000  |  0.0001    0.0000   -0.0001  |
  10 C            -0.0000   -0.0002    0.0001  |  0.0001    0.0000   -0.0002  |  0.0002   -0.0000    0.0002  |
  11 C             0.0108    0.0276    0.0133  |  0.0135    0.0283    0.0026  | -0.0003   -0.0006   -0.0003  |
  12 C            -0.0023   -0.0001   -0.0027  |  0.0123    0.0039    0.0123  | -0.0038    0.0128   -0.0154  |
  13 C            -0.0024    0.0012   -0.0019  |  0.0108   -0.0057    0.0070  |  0.0188   -0.0441   -0.0348  |
  14 C            -0.0007    0.0012    0.0020  | -0.0002    0.0004    0.0008  | -0.0000    0.0000   -0.0001  |
  15 C            -0.0291    0.0418    0.0288  | -0.0109    0.0162    0.0132  |  0.0001   -0.0002    0.0002  |
  16 C            -0.0001    0.0001   -0.0001  |  0.0013    0.0003   -0.0012  | -0.0006    0.0003   -0.0002  |
  17 C             0.0000   -0.0001    0.0002  |  0.0005    0.0008   -0.0001  |  0.0004    0.0007   -0.0005  |
  18 C            -0.0001    0.0001    0.0000  |  0.0002   -0.0003    0.0001  |  0.0002   -0.0003    0.0001  |
  19 C             0.0001    0.0001   -0.0000  |  0.0000    0.0001   -0.0000  | -0.0000    0.0000   -0.0000  |
  20 C            -0.0000    0.0000   -0.0000  |  0.0000    0.0001   -0.0001  |  0.0000    0.0001   -0.0000  |
  21 C            -0.0000   -0.0001    0.0000  | -0.0000   -0.0001    0.0000  | -0.0000   -0.0000   -0.0000  |
  22 C            -0.0001   -0.0005    0.0001  | -0.0001   -0.0002    0.0000  |  0.0000   -0.0000    0.0000  |
  23 C             0.0000    0.0001   -0.0000  |  0.0000   -0.0000    0.0000  |  0.0000   -0.0000    0.0000  |
  24 H            -0.0002   -0.0003    0.0009  |  0.0022    0.0012   -0.0160  | -0.0021   -0.0006    0.0240  |
  25 H             0.0183    0.0013   -0.0234  | -0.0266   -0.0019    0.0331  | -0.0428   -0.0038    0.0549  |
  26 H             0.0173   -0.0095    0.0283  | -0.0124    0.0209   -0.0304  | -0.0075   -0.0037   -0.0078  |
  27 H             0.1819    0.4613   -0.0785  | -0.2875   -0.7254    0.1240  |  0.0059    0.0116   -0.0019  |
  28 H            -0.0017   -0.0090    0.0113  |  0.0019    0.0153   -0.0284  |  0.0054    0.0353   -0.0491  |
  29 H             0.0029    0.0206    0.0051  |  0.0189    0.0941    0.0261  | -0.0009   -0.0050    0.0012  |
  30 H             0.0458    0.0042   -0.2935  |  0.0289    0.0084   -0.1649  | -0.0010   -0.0000    0.0068  |
  31 H            -0.1920   -0.3343    0.1330  | -0.2033   -0.3600    0.1353  |  0.0048    0.0088   -0.0033  |
  32 H             0.0222   -0.0076    0.0318  | -0.0931    0.0342   -0.1352  |  0.1550   -0.0424    0.2152  |
  33 H             0.0062    0.0102    0.0010  | -0.0573   -0.0852   -0.0140  | -0.0969   -0.1249   -0.0393  |
  34 H             0.0132    0.0048    0.0225  | -0.0445   -0.0173   -0.0782  |  0.3169    0.0593    0.4892  |
  35 H             0.0186   -0.0188    0.0010  | -0.0911    0.0885   -0.0054  | -0.5439    0.4939   -0.0657  |
  36 H            -0.0002   -0.0003   -0.0157  | -0.0003   -0.0004   -0.0040  | -0.0001    0.0001    0.0016  |
  37 H             0.0025    0.0191   -0.1638  |  0.0053    0.0071   -0.0935  |  0.0003   -0.0002   -0.0034  |
  38 H             0.3683   -0.5333   -0.1841  |  0.1392   -0.2018   -0.0680  | -0.0016    0.0024    0.0010  |
  39 H             0.0022    0.0005    0.0003  |  0.0019    0.0002   -0.0006  |  0.0070    0.0016    0.0016  |
  40 H            -0.0006    0.0011    0.0002  | -0.0101    0.0136    0.0032  |  0.0007   -0.0018    0.0004  |
  41 H            -0.0007   -0.0020    0.0001  | -0.0063   -0.0170    0.0100  | -0.0017   -0.0032    0.0023  |
  42 H            -0.0008   -0.0008   -0.0020  |  0.0003    0.0004   -0.0001  |  0.0023    0.0032    0.0057  |
  43 H             0.0006    0.0011   -0.0000  | -0.0049   -0.0092    0.0011  | -0.0075   -0.0111    0.0021  |
  44 H             0.0006   -0.0004    0.0003  | -0.0015    0.0023   -0.0011  | -0.0022    0.0025   -0.0019  |
  45 H             0.0006    0.0003    0.0008  | -0.0008   -0.0000   -0.0008  | -0.0006   -0.0003    0.0004  |
  46 H            -0.0000   -0.0002    0.0001  | -0.0007   -0.0014    0.0006  | -0.0005   -0.0009    0.0004  |
  47 H             0.0006    0.0048   -0.0012  |  0.0004    0.0026   -0.0006  |  0.0000    0.0001   -0.0000  |
  48 H             0.0001   -0.0002    0.0001  | -0.0003    0.0000   -0.0001  | -0.0000   -0.0003   -0.0004  |
  49 H             0.0005   -0.0003    0.0002  | -0.0000   -0.0001    0.0000  | -0.0001    0.0000   -0.0000  |
                                                                                                                          
  Index:                       127                            128                            129              
  Frequency:                 2996.28                        2999.40                        3007.88            
  Force constant:            5.6772                         5.6994                         5.6215             
  Reduced mass:              1.0733                         1.0753                         1.0546             
  IR intensity:              4.4988                         72.5329                        10.1441            
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O             -0.0001    0.0003    0.0002  | -0.0001    0.0003    0.0002  | -0.0001    0.0001    0.0003  |
  2 O              0.0000   -0.0000   -0.0000  |  0.0001    0.0001   -0.0001  | -0.0000   -0.0001    0.0000  |
  3 O             -0.0000   -0.0000   -0.0000  |  0.0000    0.0000    0.0000  |  0.0000    0.0000   -0.0000  |
  4 C             -0.0008   -0.0017    0.0006  | -0.0006   -0.0018    0.0006  | -0.0003   -0.0003   -0.0012  |
  5 C             -0.0001    0.0014   -0.0013  | -0.0000   -0.0011    0.0028  |  0.0002    0.0001   -0.0006  |
  6 C             -0.0008   -0.0000    0.0011  |  0.0001   -0.0004    0.0001  |  0.0005    0.0000   -0.0005  |
  7 C             -0.0005   -0.0022    0.0007  | -0.0027   -0.0065    0.0010  | -0.0009   -0.0011   -0.0001  |
  8 C             -0.0116   -0.0576    0.0143  | -0.0122   -0.0609    0.0157  | -0.0041   -0.0084   -0.0511  |
  9 C              0.0002    0.0001    0.0001  | -0.0001   -0.0002    0.0000  | -0.0001    0.0001    0.0001  |
  10 C            -0.0001   -0.0016    0.0000  | -0.0000   -0.0018    0.0002  | -0.0000   -0.0003   -0.0012  |
  11 C            -0.0014   -0.0031   -0.0004  | -0.0019   -0.0039   -0.0002  | -0.0016   -0.0037    0.0021  |
  12 C             0.0103    0.0416   -0.0132  | -0.0040   -0.0370    0.0181  | -0.0025   -0.0014   -0.0022  |
  13 C            -0.0065    0.0128    0.0056  |  0.0072   -0.0107   -0.0023  | -0.0000   -0.0015   -0.0021  |
  14 C            -0.0000    0.0000   -0.0000  |  0.0001    0.0000   -0.0000  | -0.0001   -0.0004    0.0016  |
  15 C             0.0003   -0.0004   -0.0012  |  0.0002    0.0000   -0.0035  |  0.0020   -0.0086    0.0373  |
  16 C             0.0008   -0.0006    0.0004  | -0.0010    0.0004   -0.0001  |  0.0012    0.0031   -0.0013  |
  17 C             0.0008    0.0016    0.0004  |  0.0022    0.0041   -0.0009  | -0.0017   -0.0027   -0.0007  |
  18 C             0.0008   -0.0010    0.0003  | -0.0009    0.0011   -0.0004  | -0.0001    0.0001   -0.0000  |
  19 C             0.0000    0.0000    0.0000  | -0.0000   -0.0000   -0.0000  |  0.0000   -0.0001    0.0000  |
  20 C             0.0000    0.0000   -0.0000  | -0.0000   -0.0001    0.0000  | -0.0000    0.0000   -0.0000  |
  21 C             0.0001    0.0000    0.0000  | -0.0001   -0.0000   -0.0000  |  0.0000   -0.0000    0.0000  |
  22 C             0.0000    0.0000   -0.0000  | -0.0000    0.0000   -0.0000  |  0.0001    0.0003   -0.0001  |
  23 C            -0.0000    0.0000   -0.0000  | -0.0000    0.0000   -0.0000  |  0.0000   -0.0000    0.0000  |
  24 H             0.0006    0.0010    0.0120  |  0.0039    0.0009   -0.0365  | -0.0020   -0.0013    0.0096  |
  25 H             0.0102    0.0014   -0.0132  |  0.0011   -0.0003   -0.0018  | -0.0058   -0.0003    0.0076  |
  26 H            -0.0039   -0.0022   -0.0028  |  0.0014   -0.0018    0.0040  |  0.0042    0.0014    0.0042  |
  27 H             0.0115    0.0301   -0.0060  |  0.0330    0.0836   -0.0156  |  0.0055    0.0126   -0.0025  |
  28 H             0.0292    0.2096   -0.3288  |  0.0310    0.2286   -0.3558  | -0.0572   -0.3881    0.5157  |
  29 H             0.1121    0.5034    0.1559  |  0.1182    0.5298    0.1645  |  0.1068    0.4898    0.1131  |
  30 H            -0.0036   -0.0010    0.0208  | -0.0041   -0.0013    0.0219  | -0.0016   -0.0006    0.0020  |
  31 H             0.0223    0.0420   -0.0155  |  0.0287    0.0534   -0.0195  |  0.0269    0.0472   -0.0167  |
  32 H             0.2156   -0.0458    0.2932  | -0.2448    0.0602   -0.3385  |  0.0153   -0.0064    0.0237  |
  33 H            -0.3508   -0.4666   -0.1235  |  0.2999    0.3955    0.1081  |  0.0169    0.0242    0.0048  |
  34 H            -0.0622   -0.0102   -0.0957  |  0.0357    0.0043    0.0534  |  0.0168    0.0039    0.0265  |
  35 H             0.1507   -0.1363    0.0165  | -0.1315    0.1198   -0.0130  | -0.0167    0.0150   -0.0024  |
  36 H             0.0001   -0.0000   -0.0006  |  0.0002   -0.0000   -0.0008  | -0.0010   -0.0009   -0.0079  |
  37 H            -0.0013   -0.0001    0.0136  | -0.0048    0.0006    0.0457  |  0.0544   -0.0093   -0.5257  |
  38 H            -0.0028    0.0041    0.0009  |  0.0012   -0.0014   -0.0025  | -0.0789    0.1119    0.0610  |
  39 H            -0.0099   -0.0024   -0.0024  |  0.0095    0.0024    0.0024  | -0.0078   -0.0002   -0.0025  |
  40 H            -0.0023    0.0027    0.0005  |  0.0037   -0.0049   -0.0011  |  0.0043   -0.0037   -0.0021  |
  41 H             0.0029    0.0056   -0.0034  | -0.0013   -0.0010    0.0004  | -0.0119   -0.0310    0.0199  |
  42 H            -0.0032   -0.0036   -0.0093  |  0.0018    0.0036    0.0020  |  0.0053    0.0040    0.0145  |
  43 H            -0.0101   -0.0165    0.0037  | -0.0291   -0.0518    0.0065  |  0.0159    0.0292   -0.0043  |
  44 H            -0.0072    0.0092   -0.0057  |  0.0087   -0.0106    0.0061  |  0.0004   -0.0006    0.0003  |
  45 H             0.0016   -0.0011   -0.0030  |  0.0018   -0.0010   -0.0023  |  0.0027   -0.0004   -0.0042  |
  46 H            -0.0006   -0.0012    0.0005  |  0.0008    0.0015   -0.0006  |  0.0001    0.0002   -0.0000  |
  47 H            -0.0000   -0.0003    0.0001  | -0.0000   -0.0001    0.0000  | -0.0008   -0.0033    0.0009  |
  48 H             0.0003    0.0006   -0.0000  |  0.0003   -0.0003   -0.0001  |  0.0001    0.0001   -0.0002  |
  49 H             0.0002   -0.0001    0.0000  | -0.0001    0.0001   -0.0000  | -0.0003    0.0002   -0.0001  |
                                                                                                                          
  Index:                       130                            131                            132              
  Frequency:                 3009.03                        3030.18                        3036.14            
  Force constant:            5.6535                         5.7906                         5.8981             
  Reduced mass:              1.0598                         1.0704                         1.0860             
  IR intensity:              69.9204                        24.4916                        33.7058            
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O             -0.0001    0.0000    0.0002  | -0.0003   -0.0001    0.0001  |  0.0000    0.0000    0.0000  |
  2 O             -0.0000   -0.0000    0.0001  |  0.0016    0.0000   -0.0010  | -0.0000   -0.0000    0.0000  |
  3 O             -0.0000   -0.0001    0.0000  | -0.0000   -0.0000    0.0000  | -0.0000    0.0000   -0.0000  |
  4 C              0.0001    0.0000   -0.0013  |  0.0000    0.0002   -0.0001  |  0.0001   -0.0000   -0.0000  |
  5 C              0.0001    0.0002   -0.0014  | -0.0002    0.0001   -0.0004  | -0.0003   -0.0001   -0.0001  |
  6 C              0.0004    0.0001   -0.0004  |  0.0001    0.0001   -0.0003  | -0.0000    0.0000    0.0000  |
  7 C              0.0022    0.0016    0.0020  |  0.0006    0.0006    0.0003  |  0.0026    0.0005    0.0030  |
  8 C             -0.0021   -0.0021   -0.0350  |  0.0007    0.0041   -0.0039  | -0.0000   -0.0001    0.0002  |
  9 C              0.0000   -0.0003   -0.0002  |  0.0000    0.0000    0.0000  |  0.0024    0.0004    0.0007  |
  10 C             0.0000   -0.0001   -0.0009  |  0.0011    0.0022   -0.0003  | -0.0001   -0.0001    0.0000  |
  11 C             0.0024    0.0030   -0.0085  |  0.0002    0.0002   -0.0002  |  0.0001    0.0002   -0.0002  |
  12 C            -0.0018    0.0002   -0.0025  | -0.0021    0.0001   -0.0027  | -0.0002   -0.0007    0.0002  |
  13 C            -0.0005   -0.0008   -0.0018  | -0.0020    0.0016   -0.0006  | -0.0006   -0.0002   -0.0010  |
  14 C             0.0001    0.0006   -0.0027  | -0.0000    0.0000   -0.0000  |  0.0001    0.0001    0.0001  |
  15 C            -0.0024    0.0119   -0.0563  | -0.0000    0.0001   -0.0002  |  0.0001    0.0002   -0.0018  |
  16 C            -0.0021   -0.0043    0.0022  |  0.0012    0.0003    0.0001  |  0.0828    0.0139    0.0035  |
  17 C            -0.0014   -0.0024   -0.0004  |  0.0333    0.0660   -0.0119  | -0.0005   -0.0010    0.0001  |
  18 C             0.0001   -0.0001    0.0001  |  0.0001   -0.0001    0.0000  | -0.0004    0.0004   -0.0002  |
  19 C            -0.0001    0.0001   -0.0000  | -0.0000   -0.0000   -0.0000  | -0.0001   -0.0002   -0.0001  |
  20 C            -0.0000   -0.0001    0.0001  |  0.0000    0.0000   -0.0000  | -0.0000    0.0001   -0.0003  |
  21 C             0.0000    0.0001   -0.0000  |  0.0000    0.0000   -0.0000  |  0.0001    0.0001   -0.0002  |
  22 C            -0.0001   -0.0004    0.0001  |  0.0000   -0.0000    0.0000  | -0.0000    0.0000   -0.0000  |
  23 C            -0.0000    0.0001   -0.0000  |  0.0000   -0.0000    0.0000  |  0.0001   -0.0001    0.0000  |
  24 H            -0.0024   -0.0020    0.0190  | -0.0006   -0.0004    0.0040  |  0.0007   -0.0000    0.0028  |
  25 H            -0.0050   -0.0004    0.0068  | -0.0023    0.0001    0.0036  | -0.0001   -0.0001    0.0002  |
  26 H            -0.0236   -0.0092   -0.0261  | -0.0045   -0.0017   -0.0049  | -0.0349   -0.0147   -0.0361  |
  27 H            -0.0047   -0.0126    0.0035  | -0.0021   -0.0064    0.0015  |  0.0047    0.0081    0.0006  |
  28 H            -0.0397   -0.2730    0.3656  | -0.0066   -0.0366    0.0545  |  0.0002    0.0016   -0.0024  |
  29 H             0.0649    0.2971    0.0659  | -0.0028   -0.0152   -0.0063  | -0.0001   -0.0003   -0.0001  |
  30 H            -0.0119    0.0043    0.0774  | -0.0003    0.0002    0.0018  | -0.0002    0.0001    0.0002  |
  31 H            -0.0227   -0.0393    0.0113  | -0.0015   -0.0032    0.0010  | -0.0016   -0.0026    0.0008  |
  32 H             0.0214   -0.0074    0.0314  |  0.0281   -0.0102    0.0357  | -0.0037    0.0008   -0.0049  |
  33 H             0.0022    0.0044   -0.0003  |  0.0050    0.0081    0.0007  |  0.0065    0.0088    0.0021  |
  34 H             0.0135    0.0033    0.0217  |  0.0032    0.0018    0.0062  |  0.0078    0.0029    0.0138  |
  35 H            -0.0072    0.0061   -0.0014  |  0.0241   -0.0240    0.0034  | -0.0002    0.0001   -0.0002  |
  36 H             0.0009    0.0012    0.0168  | -0.0000    0.0000    0.0005  |  0.0004   -0.0000   -0.0021  |
  37 H            -0.0807    0.0135    0.7877  | -0.0003    0.0001    0.0033  | -0.0020    0.0011    0.0258  |
  38 H             0.1099   -0.1555   -0.0869  |  0.0010   -0.0013   -0.0006  |  0.0016   -0.0025   -0.0019  |
  39 H             0.0089   -0.0000    0.0035  | -0.0135   -0.0026   -0.0032  | -0.9058   -0.1772   -0.2175  |
  40 H            -0.0017   -0.0006    0.0016  | -0.0003    0.0014    0.0004  | -0.0825    0.1853    0.0553  |
  41 H             0.0188    0.0482   -0.0304  | -0.0003   -0.0025    0.0017  | -0.0253   -0.1775    0.1147  |
  42 H             0.0036    0.0024    0.0099  |  0.0252    0.0466    0.0305  | -0.0001   -0.0005    0.0001  |
  43 H             0.0146    0.0265   -0.0039  | -0.4707   -0.8630    0.1253  |  0.0070    0.0130   -0.0020  |
  44 H            -0.0016    0.0019   -0.0009  | -0.0009    0.0011   -0.0005  |  0.0051   -0.0059    0.0028  |
  45 H             0.0015   -0.0001   -0.0028  |  0.0016   -0.0006   -0.0013  | -0.0002   -0.0001   -0.0001  |
  46 H             0.0005    0.0006   -0.0004  | -0.0001   -0.0001    0.0001  | -0.0005   -0.0007    0.0009  |
  47 H             0.0011    0.0043   -0.0012  |  0.0000    0.0001   -0.0000  |  0.0001    0.0002    0.0001  |
  48 H             0.0000   -0.0000   -0.0002  |  0.0041    0.0096   -0.0021  | -0.0002   -0.0000   -0.0000  |
  49 H             0.0007   -0.0004    0.0002  | -0.0000    0.0000   -0.0000  | -0.0006    0.0003   -0.0001  |
                                                                                                                          
  Index:                       133                            134                            135              
  Frequency:                 3056.34                        3063.95                        3076.54            
  Force constant:            5.9416                         5.7990                         5.9594             
  Reduced mass:              1.0796                         1.0484                         1.0686             
  IR intensity:              23.9798                        8.1836                         37.8717            
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O              0.0000    0.0000   -0.0000  | -0.0000    0.0000    0.0000  | -0.0001    0.0000    0.0000  |
  2 O             -0.0000    0.0000    0.0000  |  0.0000   -0.0000   -0.0000  |  0.0000   -0.0000   -0.0000  |
  3 O              0.0001    0.0000    0.0000  | -0.0000   -0.0000   -0.0000  |  0.0000    0.0000    0.0000  |
  4 C             -0.0002   -0.0001   -0.0002  |  0.0005    0.0001    0.0002  |  0.0012    0.0003    0.0008  |
  5 C              0.0001   -0.0000   -0.0003  |  0.0001    0.0000   -0.0002  | -0.0001    0.0000    0.0005  |
  6 C             -0.0001   -0.0002   -0.0004  | -0.0000    0.0003    0.0010  |  0.0004    0.0006    0.0020  |
  7 C             -0.0072   -0.0024   -0.0080  |  0.0209    0.0055    0.0243  |  0.0430    0.0133    0.0493  |
  8 C             -0.0001   -0.0003   -0.0002  |  0.0000    0.0002    0.0002  | -0.0000    0.0003    0.0007  |
  9 C              0.0005   -0.0020   -0.0007  |  0.0004    0.0006   -0.0016  | -0.0004   -0.0008    0.0008  |
  10 C             0.0000    0.0000    0.0000  | -0.0000   -0.0001    0.0000  | -0.0000   -0.0001    0.0000  |
  11 C            -0.0000   -0.0002   -0.0001  | -0.0001   -0.0002   -0.0001  | -0.0001   -0.0000    0.0010  |
  12 C            -0.0007   -0.0006   -0.0005  | -0.0001    0.0002   -0.0002  |  0.0005   -0.0004    0.0008  |
  13 C            -0.0009    0.0003   -0.0010  | -0.0000    0.0005    0.0005  |  0.0011   -0.0002    0.0012  |
  14 C            -0.0001    0.0002   -0.0001  | -0.0001    0.0001   -0.0004  | -0.0000   -0.0001    0.0004  |
  15 C             0.0003   -0.0007    0.0012  |  0.0002    0.0003   -0.0027  | -0.0004   -0.0001    0.0045  |
  16 C             0.0228   -0.0760   -0.0087  |  0.0104    0.0286   -0.0409  | -0.0055   -0.0257    0.0181  |
  17 C             0.0000    0.0001   -0.0001  | -0.0001   -0.0001    0.0001  | -0.0001   -0.0001    0.0003  |
  18 C            -0.0013    0.0017   -0.0006  |  0.0003   -0.0006   -0.0000  | -0.0004    0.0006   -0.0001  |
  19 C            -0.0001    0.0000    0.0000  |  0.0001    0.0001    0.0000  | -0.0001   -0.0001   -0.0000  |
  20 C             0.0001   -0.0002    0.0001  | -0.0009   -0.0013    0.0006  |  0.0010    0.0014   -0.0006  |
  21 C            -0.0001   -0.0001    0.0001  | -0.0001    0.0000    0.0000  |  0.0001   -0.0000    0.0000  |
  22 C             0.0000    0.0002   -0.0001  |  0.0000   -0.0001    0.0001  |  0.0000    0.0002   -0.0001  |
  23 C             0.0000   -0.0000    0.0000  | -0.0000   -0.0000   -0.0000  |  0.0000   -0.0000    0.0000  |
  24 H            -0.0004   -0.0003    0.0032  | -0.0003   -0.0000    0.0033  |  0.0010    0.0002   -0.0067  |
  25 H            -0.0015    0.0001    0.0018  |  0.0054    0.0001   -0.0062  |  0.0085    0.0001   -0.0097  |
  26 H             0.0927    0.0338    0.0992  | -0.2821   -0.1091   -0.2984  | -0.5890   -0.2183   -0.6194  |
  27 H            -0.0039   -0.0033   -0.0029  |  0.0246    0.0383    0.0055  |  0.0353    0.0442    0.0152  |
  28 H            -0.0003   -0.0014    0.0016  |  0.0005    0.0013   -0.0014  |  0.0011    0.0048   -0.0060  |
  29 H             0.0012    0.0049    0.0014  | -0.0008   -0.0038   -0.0012  | -0.0023   -0.0100   -0.0031  |
  30 H            -0.0004    0.0001    0.0022  | -0.0002    0.0002    0.0024  |  0.0017   -0.0002   -0.0106  |
  31 H             0.0010    0.0020   -0.0008  |  0.0019    0.0030   -0.0008  |  0.0010    0.0011    0.0004  |
  32 H             0.0033   -0.0015    0.0051  |  0.0023   -0.0007    0.0032  | -0.0072    0.0026   -0.0105  |
  33 H             0.0061    0.0101    0.0032  | -0.0006   -0.0010    0.0001  |  0.0012    0.0015    0.0006  |
  34 H             0.0099    0.0041    0.0141  | -0.0055   -0.0006   -0.0079  | -0.0095   -0.0046   -0.0162  |
  35 H             0.0063   -0.0060    0.0003  |  0.0056   -0.0047    0.0010  | -0.0070    0.0067   -0.0005  |
  36 H             0.0003   -0.0008    0.0003  |  0.0005    0.0001    0.0029  | -0.0001   -0.0001   -0.0034  |
  37 H             0.0030    0.0001   -0.0207  | -0.0056    0.0012    0.0399  |  0.0055   -0.0014   -0.0625  |
  38 H            -0.0062    0.0092    0.0041  |  0.0019   -0.0028   -0.0029  | -0.0002    0.0003    0.0022  |
  39 H             0.1467   -0.0124    0.0291  |  0.2700    0.0666    0.0447  | -0.0561   -0.0249   -0.0043  |
  40 H            -0.5328    0.7300    0.2356  | -0.1508    0.2381    0.0524  | -0.0048   -0.0125    0.0072  |
  41 H             0.1047    0.2065   -0.1536  | -0.2471   -0.6543    0.4009  |  0.1469    0.3613   -0.2258  |
  42 H             0.0003    0.0004    0.0008  | -0.0003   -0.0006   -0.0010  | -0.0008   -0.0014   -0.0027  |
  43 H            -0.0009   -0.0014    0.0002  |  0.0010    0.0020   -0.0003  |  0.0017    0.0031   -0.0004  |
  44 H             0.0143   -0.0194    0.0083  | -0.0031    0.0046   -0.0019  |  0.0040   -0.0056    0.0024  |
  45 H            -0.0001    0.0000    0.0001  |  0.0001   -0.0001   -0.0002  |  0.0006   -0.0003   -0.0007  |
  46 H             0.0011    0.0023   -0.0013  |  0.0098    0.0159   -0.0067  | -0.0102   -0.0166    0.0071  |
  47 H            -0.0003   -0.0021    0.0005  |  0.0001    0.0013   -0.0003  | -0.0003   -0.0020    0.0005  |
  48 H             0.0000   -0.0001   -0.0000  | -0.0001    0.0001    0.0000  | -0.0001    0.0004    0.0001  |
  49 H            -0.0010    0.0004   -0.0003  |  0.0001   -0.0002    0.0001  | -0.0003    0.0002   -0.0001  |
                                                                                                                          
  Index:                       136                            137                            138              
  Frequency:                 3086.53                        3101.10                        3166.31            
  Force constant:            6.0415                         6.1693                         6.3863             
  Reduced mass:              1.0763                         1.0888                         1.0812             
  IR intensity:              11.6432                        54.9631                        5.5855             
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O              0.0000    0.0000   -0.0000  |  0.0000   -0.0000    0.0000  | -0.0000    0.0000   -0.0000  |
  2 O              0.0000    0.0000   -0.0000  |  0.0000   -0.0000   -0.0000  | -0.0000    0.0000    0.0000  |
  3 O             -0.0001   -0.0001    0.0000  | -0.0003    0.0001   -0.0001  | -0.0015    0.0007   -0.0005  |
  4 C             -0.0000   -0.0001   -0.0000  |  0.0000   -0.0000    0.0000  |  0.0000   -0.0000   -0.0000  |
  5 C              0.0001    0.0000    0.0004  | -0.0000    0.0002   -0.0005  | -0.0000    0.0000    0.0000  |
  6 C             -0.0001   -0.0000    0.0000  | -0.0000   -0.0000    0.0000  |  0.0000   -0.0000   -0.0000  |
  7 C             -0.0004   -0.0002   -0.0004  | -0.0003   -0.0001   -0.0004  |  0.0000   -0.0000    0.0000  |
  8 C             -0.0000   -0.0001    0.0000  |  0.0000    0.0002   -0.0001  | -0.0000   -0.0000    0.0000  |
  9 C              0.0007   -0.0013    0.0005  | -0.0012    0.0005    0.0001  |  0.0000    0.0000   -0.0000  |
  10 C            -0.0000   -0.0000    0.0000  | -0.0000    0.0000   -0.0000  |  0.0000   -0.0000   -0.0000  |
  11 C            -0.0000   -0.0001    0.0000  | -0.0000   -0.0000   -0.0001  |  0.0000   -0.0000   -0.0000  |
  12 C            -0.0005   -0.0009   -0.0002  |  0.0004    0.0009    0.0001  | -0.0000   -0.0000    0.0000  |
  13 C            -0.0001    0.0000   -0.0001  | -0.0000    0.0001    0.0000  |  0.0000   -0.0000    0.0000  |
  14 C            -0.0002    0.0001    0.0002  |  0.0001   -0.0001   -0.0000  |  0.0000    0.0000   -0.0001  |
  15 C             0.0001   -0.0001   -0.0001  | -0.0001    0.0001   -0.0002  |  0.0001   -0.0002    0.0001  |
  16 C             0.0009   -0.0007   -0.0010  | -0.0007    0.0023   -0.0008  |  0.0001   -0.0002    0.0000  |
  17 C            -0.0000   -0.0001    0.0000  |  0.0000    0.0001   -0.0000  |  0.0000   -0.0000   -0.0000  |
  18 C             0.0270   -0.0356    0.0153  | -0.0395    0.0497   -0.0217  |  0.0001   -0.0002    0.0001  |
  19 C            -0.0004   -0.0005   -0.0000  | -0.0000   -0.0003   -0.0000  | -0.0006   -0.0010    0.0001  |
  20 C             0.0324    0.0494   -0.0220  |  0.0275    0.0417   -0.0184  | -0.0000   -0.0000    0.0000  |
  21 C             0.0019    0.0015   -0.0004  |  0.0017   -0.0005    0.0001  |  0.0012    0.0001    0.0002  |
  22 C            -0.0000   -0.0000    0.0000  |  0.0001   -0.0000    0.0001  | -0.0013   -0.0295    0.0069  |
  23 C             0.0002    0.0001    0.0000  | -0.0002   -0.0000   -0.0001  | -0.0716    0.0146   -0.0196  |
  24 H            -0.0001   -0.0005   -0.0060  |  0.0000    0.0007    0.0062  | -0.0000   -0.0000   -0.0001  |
  25 H             0.0005    0.0001   -0.0006  |  0.0000   -0.0001   -0.0000  | -0.0001    0.0000    0.0001  |
  26 H             0.0052    0.0018    0.0055  |  0.0044    0.0017    0.0048  | -0.0003   -0.0001   -0.0004  |
  27 H             0.0004    0.0013   -0.0004  | -0.0006   -0.0010    0.0001  |  0.0001    0.0002   -0.0000  |
  28 H            -0.0000    0.0006   -0.0011  | -0.0001   -0.0013    0.0019  | -0.0000    0.0000   -0.0000  |
  29 H             0.0004    0.0013    0.0004  | -0.0002   -0.0006   -0.0002  |  0.0000    0.0001    0.0000  |
  30 H            -0.0000   -0.0001   -0.0000  | -0.0001   -0.0000    0.0006  | -0.0000    0.0000    0.0001  |
  31 H             0.0007    0.0013   -0.0005  |  0.0003    0.0002   -0.0001  |  0.0000    0.0001   -0.0000  |
  32 H            -0.0012    0.0001   -0.0013  |  0.0020   -0.0005    0.0023  | -0.0001    0.0000   -0.0001  |
  33 H             0.0093    0.0139    0.0023  | -0.0092   -0.0141   -0.0023  |  0.0001    0.0002    0.0001  |
  34 H             0.0005    0.0002    0.0008  | -0.0004    0.0001   -0.0003  |  0.0000   -0.0000   -0.0000  |
  35 H             0.0006   -0.0005    0.0000  |  0.0009   -0.0009    0.0001  | -0.0001    0.0001   -0.0000  |
  36 H             0.0001   -0.0000   -0.0009  | -0.0002   -0.0001   -0.0027  |  0.0003   -0.0000    0.0013  |
  37 H            -0.0001    0.0000    0.0005  | -0.0005   -0.0002    0.0043  |  0.0005   -0.0001   -0.0023  |
  38 H            -0.0005    0.0002    0.0002  |  0.0006   -0.0004   -0.0004  | -0.0019    0.0038    0.0013  |
  39 H             0.0031    0.0005    0.0001  |  0.0092    0.0034    0.0029  | -0.0006   -0.0003   -0.0002  |
  40 H            -0.0115    0.0165    0.0055  |  0.0082   -0.0101   -0.0044  | -0.0009    0.0013    0.0004  |
  41 H            -0.0035   -0.0094    0.0060  | -0.0088   -0.0210    0.0130  |  0.0006    0.0010   -0.0008  |
  42 H             0.0000    0.0000    0.0001  |  0.0001    0.0001    0.0002  | -0.0000    0.0000    0.0000  |
  43 H             0.0004    0.0009   -0.0002  | -0.0004   -0.0009    0.0001  | -0.0000   -0.0000    0.0000  |
  44 H            -0.3406    0.4630   -0.1994  |  0.4404   -0.6021    0.2592  | -0.0017    0.0023   -0.0010  |
  45 H            -0.0001   -0.0000    0.0000  | -0.0000   -0.0000   -0.0001  |  0.0000   -0.0000   -0.0000  |
  46 H            -0.3900   -0.6269    0.2785  | -0.2985   -0.4821    0.2145  |  0.0001   -0.0002    0.0001  |
  47 H            -0.0003    0.0006   -0.0002  | -0.0002    0.0003   -0.0000  |  0.0304    0.3861   -0.0880  |
  48 H            -0.0000   -0.0000   -0.0000  | -0.0000    0.0001   -0.0000  |  0.0000   -0.0000    0.0000  |
  49 H            -0.0023    0.0003   -0.0006  |  0.0024   -0.0007    0.0006  |  0.8559   -0.2094    0.2432  |
                                                                                                                          
  Index:                       139                            140                            141              
  Frequency:                 3184.04                        3525.83                        3530.46            
  Force constant:            6.5343                         7.8055                         7.8225             
  Reduced mass:              1.0939                         1.0657                         1.0652             
  IR intensity:              23.7513                        12.0888                        9.8787             
  Normal mode:       X         Y         Z     |    X         Y         Z     |    X         Y         Z     |
  1 O             -0.0000   -0.0000    0.0000  |  0.0036   -0.0014   -0.0057  |  0.0310   -0.0120   -0.0516  |
  2 O             -0.0000    0.0000    0.0000  |  0.0335    0.0516   -0.0031  | -0.0038   -0.0058    0.0003  |
  3 O             -0.0007   -0.0002   -0.0001  | -0.0000   -0.0000    0.0000  |  0.0000    0.0000   -0.0000  |
  4 C              0.0000    0.0000   -0.0000  | -0.0000    0.0000   -0.0000  | -0.0000    0.0000   -0.0001  |
  5 C              0.0000    0.0000    0.0000  |  0.0000    0.0000   -0.0000  |  0.0000    0.0000   -0.0000  |
  6 C              0.0000    0.0000   -0.0000  | -0.0000    0.0001    0.0000  | -0.0003    0.0000    0.0004  |
  7 C             -0.0000    0.0000   -0.0000  | -0.0000   -0.0000    0.0000  |  0.0000    0.0000   -0.0000  |
  8 C              0.0000    0.0000    0.0000  |  0.0000    0.0000   -0.0001  |  0.0002   -0.0001   -0.0004  |
  9 C             -0.0000    0.0000   -0.0000  |  0.0000   -0.0000   -0.0000  | -0.0000    0.0000   -0.0000  |
  10 C             0.0000    0.0000   -0.0000  |  0.0002   -0.0000   -0.0001  |  0.0014    0.0004   -0.0013  |
  11 C             0.0000    0.0000    0.0000  | -0.0000   -0.0000   -0.0000  | -0.0000   -0.0000   -0.0000  |
  12 C             0.0000   -0.0000    0.0000  | -0.0000    0.0000   -0.0000  | -0.0000    0.0000   -0.0000  |
  13 C             0.0000   -0.0000   -0.0000  | -0.0001    0.0001    0.0000  | -0.0000   -0.0000    0.0000  |
  14 C            -0.0001    0.0001   -0.0001  |  0.0000   -0.0000   -0.0000  |  0.0000   -0.0000   -0.0000  |
  15 C            -0.0002    0.0004   -0.0001  |  0.0000   -0.0000    0.0000  |  0.0000   -0.0000   -0.0000  |
  16 C             0.0000    0.0002   -0.0000  | -0.0000    0.0000    0.0000  | -0.0000   -0.0000    0.0000  |
  17 C             0.0000    0.0000    0.0000  |  0.0018    0.0013   -0.0009  | -0.0002   -0.0001   -0.0001  |
  18 C             0.0001   -0.0001    0.0000  | -0.0000    0.0000   -0.0000  |  0.0000    0.0000    0.0000  |
  19 C             0.0032   -0.0007    0.0008  |  0.0000   -0.0000    0.0000  | -0.0000    0.0000   -0.0000  |
  20 C             0.0000    0.0001   -0.0000  |  0.0000    0.0000   -0.0000  | -0.0000    0.0000   -0.0000  |
  21 C             0.0004   -0.0005    0.0002  |  0.0000    0.0000   -0.0000  | -0.0000   -0.0000    0.0000  |
  22 C             0.0080    0.0779   -0.0173  | -0.0000   -0.0000    0.0000  |  0.0000    0.0000    0.0000  |
  23 C            -0.0353    0.0057   -0.0093  |  0.0000    0.0000    0.0000  |  0.0000   -0.0000    0.0000  |
  24 H             0.0001    0.0000    0.0001  | -0.0001   -0.0001    0.0004  | -0.0001   -0.0001    0.0007  |
  25 H            -0.0002   -0.0000    0.0002  |  0.0005    0.0001    0.0004  |  0.0021    0.0012    0.0002  |
  26 H             0.0005    0.0003    0.0005  | -0.0004   -0.0001   -0.0003  | -0.0008   -0.0002   -0.0006  |
  27 H            -0.0003   -0.0006    0.0001  |  0.0002   -0.0001   -0.0000  |  0.0010   -0.0005   -0.0000  |
  28 H             0.0000    0.0001   -0.0000  | -0.0000   -0.0003    0.0008  |  0.0010   -0.0010    0.0015  |
  29 H            -0.0001   -0.0004   -0.0001  |  0.0000    0.0010    0.0005  |  0.0008    0.0071    0.0024  |
  30 H             0.0001    0.0001   -0.0001  | -0.0000    0.0000    0.0002  | -0.0002    0.0001    0.0009  |
  31 H            -0.0004   -0.0008    0.0003  |  0.0001    0.0001   -0.0001  |  0.0002    0.0005   -0.0002  |
  32 H            -0.0002    0.0001   -0.0003  |  0.0001   -0.0002    0.0007  |  0.0002   -0.0001    0.0001  |
  33 H            -0.0000   -0.0001   -0.0000  | -0.0002   -0.0004    0.0000  | -0.0002   -0.0002    0.0001  |
  34 H             0.0001    0.0000    0.0001  |  0.0000   -0.0003   -0.0002  | -0.0005   -0.0002   -0.0004  |
  35 H            -0.0001    0.0001   -0.0000  |  0.0003   -0.0007   -0.0003  |  0.0001    0.0000    0.0002  |
  36 H            -0.0000    0.0002    0.0002  | -0.0000    0.0000    0.0001  | -0.0000   -0.0000    0.0002  |
  37 H            -0.0008    0.0002    0.0035  |  0.0000   -0.0000   -0.0001  |  0.0001    0.0000   -0.0000  |
  38 H             0.0033   -0.0064   -0.0022  | -0.0001    0.0001    0.0000  |  0.0000    0.0001    0.0000  |
  39 H            -0.0000    0.0001   -0.0005  | -0.0001   -0.0000   -0.0000  | -0.0001   -0.0000    0.0000  |
  40 H             0.0006   -0.0008   -0.0003  |  0.0000   -0.0000   -0.0000  |  0.0001   -0.0001   -0.0000  |
  41 H            -0.0008   -0.0016    0.0011  |  0.0001    0.0000   -0.0000  |  0.0001    0.0001   -0.0001  |
  42 H            -0.0000   -0.0000   -0.0001  | -0.0007   -0.0024    0.0005  |  0.0009    0.0005    0.0011  |
  43 H            -0.0000   -0.0001    0.0000  | -0.0017   -0.0084   -0.0024  | -0.0003   -0.0010    0.0008  |
  44 H            -0.0010    0.0011   -0.0005  |  0.0000   -0.0001    0.0000  |  0.0000   -0.0001    0.0000  |
  45 H             0.0000    0.0000    0.0000  | -0.0586    0.0187    0.0930  | -0.5092    0.1807    0.8317  |
  46 H            -0.0006   -0.0003    0.0002  | -0.0000   -0.0000    0.0000  |  0.0000    0.0000   -0.0000  |
  47 H            -0.0726   -0.8897    0.2023  |  0.0000    0.0000   -0.0000  |  0.0000    0.0000   -0.0000  |
  48 H            -0.0000   -0.0000    0.0000  | -0.5515   -0.8221    0.0604  |  0.0603    0.0936   -0.0057  |
  49 H             0.3683   -0.0888    0.1044  | -0.0000   -0.0000   -0.0000  |  0.0000    0.0000    0.0000  |
                                                                                                                          
                                                                                                                          

Now we have the frequencies, normal modes and IR intensities. In order to animate a specific normal mode, we need to write a routine which selects the mode of interest and returns it in the format required by py3Dmol. We would also like to plot the IR spectrum and, for this, we also need a routine which adds a Gaussian or Lorentzian broadening to the calculated IR spectrum.

# To animate the normal mode we will need both the geometry and the displacements 
def get_normal_mode(molecule, normal_mode):
    elements = molecule.get_labels()
    coords = molecule.get_coordinates() * bohr_in_angstroms() # To transform from au to A
    natm = molecule.number_of_atoms()
    vib_xyz = "%d\n\n" % natm
    nm = normal_mode.reshape(natm, 3)
    for i in range(natm):
        # add coordinates:
        vib_xyz += elements[i] + " %15.7f %15.7f %15.7f " % (coords[i,0], coords[i,1], coords[i,2])
        # add displacements:
        vib_xyz += "%15.7f %15.7f %15.7f\n" % (nm[i,0], nm[i,1], nm[i,2])
    return vib_xyz

# Broadening function
def add_broadening(list_ex_energy, list_osci_strength, line_profile='Lorentzian', line_param=10, step=10):
        x_min = np.amin(list_ex_energy) - 50
        x_max = np.amax(list_ex_energy) + 50
        x = np.arange(x_min, x_max, step)
        y = np.zeros((len(x)))
        #print(x)
        #print(y)

        # go through the frames and calculate the spectrum for each frame
        for xp in range(len(x)):
            for e, f in zip(list_ex_energy, list_osci_strength):
                if line_profile == 'Gaussian':
                    y[xp] += f * np.exp(-(
                        (e - x[xp]) / line_param)**2)
                elif line_profile == 'Lorentzian':
                    y[xp] += 0.5 * line_param * f / (np.pi * (
                        (x[xp] - e)**2 + 0.25 * line_param**2))
        return x, y

After adding the broadening, we can plot the spectrum and then animate a specific normal mode, selected based on its index.

wvn, ir = xtb_hessian_drv.frequencies, xtb_hessian_drv.ir_intensities
wvng, irg = add_broadening(wvn, ir, line_profile='Gaussian', line_param=10, step=2)
# Plot the IR spectra
plt.figure(figsize=(7,4))

# Plot the IR spectrum
plt.plot(wvng, irg, label='IR spectrum')
plt.xlabel('Wavenumber (cm**-1)')
#plt.axis(xmin=3200, xmax=3500)
#plt.axis(ymin=-0.2, ymax=1.5)
plt.ylabel('IR intensity (km/mol)')
plt.title("Calculated IR sepctrum, Kahweol")
plt.legend()
plt.tight_layout(); plt.show()

# Visualize the vibrational mode
index = 63
print("\n\n\n       Normal mode %d: %.2f cm-1, %.2f km/mol." % (index, 
                                                                xtb_hessian_drv.frequencies[index],
                                                                xtb_hessian_drv.ir_intensities[index]))
normal_mode = get_normal_mode(xtb_opt_kahweol, xtb_hessian_drv.normal_modes[index])
view = p3d.view(viewergrid=(1,1), width=600, height=300)
view.addModel(normal_mode, "xyz", {'vibrate': {'frames':10,'amplitude':0.75}})
view.setStyle({'stick':{}})
view.animate({'loop': 'backAndForth'})
view.zoomTo()
view.show()
../../_images/opt_vib_vis_19_0.png
       Normal mode 63: 1078.75 cm-1, 68.61 km/mol.

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
jupyter labextension install jupyterlab_3dmol

To make a more interactive normal mode selection, we can create a slider using the ipywidgets Python module for Jupyter notebooks. To make use of the slider widget, we first need a routine which can plot the IR spectrum and animate a specific normal mode selected based on its index.

def vibration_viewer(index):
    freq = xtb_hessian_drv.frequencies[index]
    ir_intens = xtb_hessian_drv.ir_intensities[index]
    # Plot the IR spectrum
    plt.figure(figsize=(7,4))
    plt.plot(wvng, irg)
    plt.plot(freq, ir_intens, 'o',  markersize=10)
    plt.xlabel('Wavenumber (cm**-1)')
    plt.ylabel('IR intensity (km/mol)')
    plt.title("Calculated IR sepctrum, Kahweol")
    plt.tight_layout(); plt.show()
    
    normal_mode = get_normal_mode(xtb_opt_kahweol, xtb_hessian_drv.normal_modes[index])
    view = p3d.view(viewergrid=(1,1), width=600, height=300)
    view.addModel(normal_mode, "xyz", {'vibrate': {'frames':10,'amplitude':0.75}})
    view.setStyle({'stick':{}})
    view.animate({'loop': 'backAndForth'})
    view.zoomTo()
    view.show()
no_norm_modes = xtb_hessian_drv.frequencies.shape[0] - 1 # number of vibrational modes

ipywidgets.interact(vibration_viewer,
                    index=ipywidgets.IntSlider(min=0, max=no_norm_modes, step=1))
../../_images/kahweol_normal_mode_slider.png