Theoretical Calculations on "Alternating Donor-Acceptor Thienoacenes Featuring Up to 23 Linearly Fused Rings"¶

This notebook is documenting the theoretical calculations performed performed for the work:

  • Jian-Cheng Song, Xin-Yu Tong, Bai-Yang Qian, Jianbin Lin, Pavlo O. Dral, Hui-Jun Zhang. Alternating Donor-Acceptor Thienoacenes Featuring Up to 23 Linearly Fused Rings. Submitted.

Initialize required libraries¶

In [ ]:
import mlatom as ml # run with MLatom version 3.19.1 or higher for the best experience

Optimized Structures¶

UAIQM optimizations were done scripts like this one for the [16]ITA molecule:

# Here we use UAIQM method
uaiqm = ml.models.methods(method="uaiqm_gfn2xtbstar@cc")

# Create a molecule object and read the geometry from .xyz file as initial guess
_16ITA = ml.molecule().read_from_xyz_file("predict1.xyz")

# Optimize the molecule using Gaussian optimizer
geomopt = ml.optimize_geometry(model=uaiqm, molecule=_16ITA, program="Gaussian")
# os.rename("gaussian.log", "9ITAb_opt.log")

# Calculate the frequencies for the optimized molecule
ml.freq(model=uaiqm, molecule=_16ITA, program="Gaussian")
# os.rename("gaussian.log", "9ITAb_freq.log")

_16ITA.dump(filename="16ITA.json", format="json")

Below we just load the finished calculations from the data file generated by MLatom. See subfolders for the raw input and output files.

Comparison of complete, 714-atom, crystal and UAIQM-optimized structures¶

In [42]:
# Here we uploaded the zipped json file and you can unzip it.
!unzip 16ITA_dimer/opt_freq_full_structure/UAIQM/16ITA.json.zip
ita16_uaiqm_dimer = ml.molecule.load(filename="16ITA_dimer/opt_freq_full_structure/UAIQM/16ITA.json", format="json")
print(ita16_uaiqm_dimer.frequencies[0])  # To ensure the UAIQM-optimized structure reachs its true minima.
ita16_uaiqm_dimer.view(width=800, height=300)

3.9766

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

In [3]:
ita16_crystal_dimer = ml.molecule().read_from_xyz_file("experiment/16ITA_crystal_structure/16ITA_crystal_stacked.xyz")
# Calculate RMSD between UAIQM-optimized and crystal structures
rmsd_16ita_dimer = ml.xyz.rmsd(ita16_uaiqm_dimer, ita16_crystal_dimer, reorder="inertia-Hungarian", check_reflection=True)
print(f"RMSD between UAIQM-optimized and crystal dimer structures: {rmsd_16ita_dimer}")

RMSD between UAIQM-optimized and crystal dimer structures: 2.947799021766158
In [4]:
ita16_crystal_dimer.view(width=1000, height=400)

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Comparison of core structures of crystal and UAIQM-optimized [16]ITA¶

In [5]:
# Calculate the RMSD of core structure (removing flexible alkyl groups) of crystal and UAIQM-optimized [16]ITA
ita16_uaiqm_dimer_core = ml.molecule().read_from_xyz_file("16ITA_dimer/core_structure_of_dimer/16ITA_uaiqm_opted_core.xyz")
ita16_crystal_dimer_core = ml.molecule().read_from_xyz_file("experiment/16ITA_crystal_structure/16ITA_crystal_stacked_core.xyz")
rmsd_core = ml.xyz.rmsd(ita16_uaiqm_dimer_core, ita16_crystal_dimer_core)
print(f"RMSD between core UAIQM-optimized and crystal dimer structures: {rmsd_core:.3f} Angstrom")
ita16_uaiqm_dimer_core.view(width=800, height=600)
ita16_crystal_dimer_core.view(width=800, height=600)

RMSD between core UAIQM-optimized and crystal dimer structures: 1.450 Angstrom

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Comparison of crystal and DFT (M06-2X-D3/def2-SVP)-optimized structure (gas phase) of model [16]ITA compound¶

In [6]:
ita16_crystal_core = ml.molecule().read_from_xyz_file("experiment/16ITA_crystal_structure/16ITA_crystal_model_compound.xyz")
ita16_crystal_core.view(width=800, height=400)

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

In [7]:
ita16_m062x = ml.molecule.load(filename="16ITA/opt_freq/m06-2x-d3_def2svp/P2.log", format="gaussian")
# Calculate RMSD between structures
rmsd_m062x = ml.xyz.rmsd(ita16_m062x, ita16_crystal_core, reorder="inertia-Hungarian", check_reflection=True)
print(f"RMSD of M062X-optimized wrt crystal: {rmsd_m062x:.3f} Angstrom")
ita16_m062x.view(width=800, height=600)

RMSD of M062X-optimized wrt crystal: 1.479 Angstrom

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

Comparison of crystal and UAIQM-optimized structure of model [16]ITA compound¶

In [8]:
ita16_uaiqm = ml.molecule.load(filename="16ITA/opt_freq/uaiqm/16ITA.json", format="json")
rmsd_uaiqm = ml.xyz.rmsd(ita16_uaiqm, ita16_crystal_core, reorder="inertia-Hungarian", check_reflection=True)
print(f"RMSD of UAIQM-optimized vs crystal structure: {rmsd_uaiqm:.3f} Angstrom")
ita16_uaiqm.view(width=800, height=400)

RMSD of UAIQM-optimized vs crystal structure: 1.263 Angstrom

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

The results of RMSD show that the UAIQM-optimized structure is slightly better than the M06-2X optimized structure.

UAIQM-optimized, gas-phase, model structures of [9]ITAb, [16]ITA, and [23]ITA with the tridecan-7-yl and hexyl groups replaced with methyl groups to accelerate the subsequent TD-DFT calculations¶

We load the files from the finished calculations. See the corresponding folders containing input and output results. Also see the more detailed summary with coordinates and energies below.

[9]ITAb¶

In [9]:
# We already optimized the geometry with MLatom with UAIQM method.
# Here we just load the json file.
itab9 = ml.molecule.load(filename='9ITAb/opt_freq/uaiqm/9ITAb.json', format='json')
In [10]:
# View the molecule
itab9.view(width=800, height=400)

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

In [11]:
# Check if we have any imaginary frequencies - the lowest frequency is postive in our case meaning that it is a true minimum
print(min(itab9.frequencies))

9.2464

[16]ITA¶

In [12]:
# We already optimized the geometry with MLatom with UAIQM method.
# Here we just load the json file.
ita16 = ml.molecule.load(filename='16ITA/opt_freq/uaiqm/16ITA.json', format='json')
In [13]:
# View the molecule
ita16.view(width=800, height=400)

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

In [14]:
# Check if there are any imaginary frequencies
print(min(ita16.frequencies))

3.1085

[23]ITA¶

In [15]:
# We already optimized the geometry with MLatom with UAIQM method.
# Here we just load the json file.
ita23 = ml.molecule.load(filename='23ITA/opt_freq/uaiqm/23ITA.json', format='json')
In [16]:
# View the molecule
ita23.view(width=800, height=400)

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

In [17]:
# Check if there are any imaginary frequencies
print(min(ita23.frequencies))

1.1284

Simulated UV-vis Spectra and Their Overall Analysis¶

Here we analyze the TD-DFT results with MLatom based on the Gaussian 16 output files.

The excited-state properties were calculated at TD-CAM-B3LYP/def2-SVP in chloroform using implicit solvent IEFPCM model.

[9]ITAb¶

In [18]:
itab9 = ml.molecule.load('9ITAb/uvvis/td-cam-b3lyp_def2svp_on_uaiqm/9ITA_uaiqm.log', format='gaussian')
# Dump the molecule in machine-readable JSON format
#itab9.dump('9ITAb/uvvis/td-cam-b3lyp_def2svp_on_uaiqm/9ITAb_uvvis.json', format='json')
# An example of loading the same molecule from the machine-readable JSON format
#itab9 = ml.molecule.load('9ITAb/uvvis/td-cam-b3lyp_def2svp_on_uaiqm/9ITAb_uvvis.json', format='json')
In [19]:
# Load experimental spectrum for comparison
itab9_uvvis_exp = ml.spectra.uvvis.load(filename='experiment/uvvis_exp/9ITAb_exp.txt')
In [20]:
# Plot and compare the experimental and theoretical spectra
ml.spectra.plot_uvvis(spectra=[itab9_uvvis_exp], molecule=itab9,
                              plotstart=240, plotend=900, normalize=True,
                              labels=["experimental", "theoretical"],
                              spc=True, 
                              band_width_slider=False, # You can use "band_width_slider=True" if you want to use slider to adjust band width.
                              shift=True, band_width=0.25)

Theoretical spectrum 1 is shifted by 49.99 nm

[16]ITA¶

In [21]:
ita16 = ml.molecule.load('16ITA/uvvis/td-cam-b3lyp_def2svp_on_uaiqm/16ITA_uaiqm.log', format='gaussian')
In [22]:
# Load experimental spectrum for comparison
ita16_uvvis_exp = ml.spectra.uvvis.load(filename='experiment/uvvis_exp/16ITA_exp.txt')
In [23]:
# Plot and compare the experimental and theoretical spectra
ml.spectra.plot_uvvis(spectra=[ita16_uvvis_exp], molecule=ita16,
                              plotstart=240, plotend=900, normalize=True,
                              labels=["experimental", "theoretical"],
                              spc=True, 
                              band_width_slider=False, # You can use "band_width_slider=True" if you want to use slider to adjust band width.
                              shift=True, band_width=0.2)

Theoretical spectrum 1 is shifted by 53.59 nm

Comparing monomer and dimer spectra with experiment¶

In [24]:
# Load the calculations for dimer at the same level as for monomer
ita16_dimer = ml.molecule.load('16ITA_dimer/uvvis/td-cam-b3lyp_def2svp_on_m06-2x-d3_def2svp/16ITA-dimer.log', format='gaussian')
In [25]:
# Plot and compare the experimental and theoretical (both monomer and dimer) spectra
ml.spectra.plot_uvvis(spectra=ita16_uvvis_exp, molecular_database=ml.molecular_database([ita16, ita16_dimer]),
                              plotstart=240, plotend=900, normalize=True,
                              labels=["exp", "theo-monomer", "theo-dimer"],
                              spc=True, band_width_slider=False, shift=True, band_width=0.2)

Theoretical spectrum 1 is shifted by 53.59 nm
Theoretical spectrum 2 is shifted by -95.61 nm

[23]ITA¶

In [26]:
ita23 = ml.molecule.load('23ITA/uvvis/td-cam-b3lyp_def2svp_on_uaiqm/23ITA_uaiqm.log', format='gaussian')
In [27]:
# Load experimental spectrum for comparison
ita23_uvvis_exp = ml.spectra.uvvis.load(filename='experiment/uvvis_exp/23ITA_exp.txt')
In [28]:
# Plot and compare the experimental and theoretical spectra
ml.spectra.plot_uvvis(spectra=[ita23_uvvis_exp], molecule=ita23,
                              plotstart=240, plotend=900, normalize=True,
                              labels=["experimental", "theoretical"],
                              spc=True, 
                              band_width_slider=False, # You can use "band_width_slider=True" if you want to use slider to adjust band width.
                              shift=True, band_width=0.25)

Theoretical spectrum 1 is shifted by 56.24 nm

Tables With Detailed Results Of Excited-State Calculations¶

In [29]:
import pandas as pd
from IPython.display import display, HTML
def get_table_mo_contributions(molecule):
    import numpy as np
    ex_strs = []; eVs = []; nms = []; fs = []; max_contribs = []
    for istate, state in enumerate(molecule.electronic_states[1:]):
        abs_coeffs = [abs(contrib['coeff']) for contrib in state.mo_contributions]
        maxcontrib = np.argmax(np.array(abs_coeffs))
        coeff = state.mo_contributions[maxcontrib]['coeff']
        
        unrestricted = {'A': u'\u03B1', 'B': u'\u03B2'}
        fromMO = u''
        nfromMO = 0
        spin = 'all'
        nOMOs = {'all': molecule.n_occ_mos, 'A': 0, 'B': 0}
        nfromMO = state.mo_contributions[maxcontrib]['from']
        fromMO += u'H'
        if nfromMO != nOMOs[spin]:
            fromMO += u'\u2212%d' % abs(nfromMO - nOMOs[spin])
        toMO = u''
        ntoMO = 0
        ntoMO = state.mo_contributions[maxcontrib]['to']
        toMO += u'L'
        if ntoMO != nOMOs[spin]+1:
            toMO += u'%+d' % (ntoMO - nOMOs[spin]-1)
        
        largest_contribution = u'%s \u2192 %s (%.2f)' % (fromMO, toMO, coeff)
        eV = molecule.excitation_energies[istate] * ml.constants.hartree2eV
        nm = ml.constants.eV2nm(eV)
        f = molecule.oscillator_strengths[istate]
        spins = {1: 'S', 2: 'D', 3: 'T', 4: 'Q'}
        mult = state.multiplicity
        ex_str = ''
        if mult in spins.keys():
            ex_str = f'{spins[mult]}{istate+1}'
        else:
            ex_str = f'{istate+1}'
        ex_strs.append(ex_str)
        eVs.append(eV)
        nms.append(nm)
        fs.append(f)
        max_contribs.append(largest_contribution)
    ex_df = pd.DataFrame({'Excitation': ex_strs,
                       'E, eV': eVs,
                       '𝜆, nm': nms,
                       'f': fs,
                       'Largest contribution': max_contribs})
    ex_df['E, eV'] = ex_df['E, eV'].apply(lambda x: f'{x:.2f}')
    ex_df['𝜆, nm'] = ex_df['𝜆, nm'].apply(lambda x: f'{x:.0f}')
    ex_df['f'] = ex_df['f'].apply(lambda x: f'{x:.2f}')
    
    print(f'The excitation energies (E), wavelength (𝜆), oscillator strengths (f),\nand the largest Kohn–Sham molecular orbital transition contributions (in parenthesis)\nfor the key vertical excitations. H – denotes HOMO, L – LUMO.')
    display(HTML(ex_df.to_html(escape=False, index=False)))
In [30]:
get_table_mo_contributions(itab9)

The excitation energies (E), wavelength (𝜆), oscillator strengths (f),
and the largest Kohn–Sham molecular orbital transition contributions (in parenthesis)
for the key vertical excitations. H – denotes HOMO, L – LUMO.
Excitation E, eV 𝜆, nm f Largest contribution
S1 2.41 515 0.13 H → L (0.62)
S2 2.47 502 0.30 H → L+1 (0.59)
S3 3.07 404 1.13 H−1 → L (0.47)
S4 3.25 381 0.23 H−3 → L+1 (0.37)
S5 3.27 379 0.01 H−1 → L+1 (0.51)
S6 3.31 375 0.26 H−3 → L (0.44)
S7 3.89 319 0.01 H−5 → L (0.41)
S8 3.93 315 0.21 H−5 → L+1 (0.38)
S9 3.98 311 0.00 H−8 → L (0.44)
S10 3.99 311 0.00 H−9 → L (0.44)
S11 4.02 309 0.03 H → L+2 (0.46)
S12 4.07 305 1.47 H → L+3 (0.47)
S13 4.11 302 0.00 H−13 → L+1 (0.42)
S14 4.11 302 0.00 H−13 → L (0.43)
S15 4.12 301 0.09 H−4 → L+1 (0.29)
S16 4.24 293 0.05 H−2 → L+1 (0.30)
S17 4.34 285 0.00 H−17 → L+1 (0.34)
S18 4.35 285 0.00 H−17 → L (0.35)
S19 4.40 282 0.03 H−12 → L (0.22)
S20 4.42 281 0.01 H−4 → L (0.28)
S21 4.55 273 0.00 H−20 → L (0.33)
S22 4.55 272 0.00 H−20 → L+1 (0.32)
S23 4.57 271 0.00 H−1 → L+2 (0.25)
S24 4.60 270 0.04 H−10 → L (0.37)
S25 4.68 265 0.00 H → L+5 (0.33)
S26 4.70 264 0.00 H → L+4 (0.31)
S27 4.71 263 0.18 H−1 → L+2 (0.32)
S28 4.80 258 0.15 H−14 → L (0.31)
S29 4.81 258 0.21 H−15 → L (0.23)
S30 4.91 253 0.23 H−1 → L+3 (0.41)
S31 4.98 249 0.04 H−2 → L+3 (0.41)
S32 5.05 246 0.00 H−2 → L+2 (0.53)
S33 5.08 244 0.03 H−19 → L+1 (0.25)
S34 5.14 241 0.00 H−19 → L (0.26)
S35 5.27 235 0.01 H−2 → L+5 (0.29)
S36 5.28 235 0.01 H−2 → L+4 (0.32)
S37 5.32 233 0.00 H → L+10 (0.52)
S38 5.37 231 0.00 H−23 → L+1 (0.35)
S39 5.38 231 0.00 H−24 → L+1 (0.36)
S40 5.41 229 0.01 H → L+11 (0.41)
S41 5.43 228 0.26 H → L+7 (0.30)
S42 5.43 228 0.03 H → L+6 (0.33)
S43 5.44 228 0.10 H → L+7 (0.30)
S44 5.47 227 0.00 H → L+6 (0.19)
S45 5.48 226 0.08 H−16 → L (0.19)
S46 5.49 226 0.02 H → L+9 (0.35)
S47 5.52 225 0.02 H−16 → L (0.21)
S48 5.54 224 0.01 H−16 → L+1 (0.31)
S49 5.55 223 0.02 H → L+5 (0.26)
S50 5.56 223 0.07 H → L+4 (0.25)
In [31]:
get_table_mo_contributions(ita16)

The excitation energies (E), wavelength (𝜆), oscillator strengths (f),
and the largest Kohn–Sham molecular orbital transition contributions (in parenthesis)
for the key vertical excitations. H – denotes HOMO, L – LUMO.
Excitation E, eV 𝜆, nm f Largest contribution
S1 2.14 578 0.52 H → L (0.63)
S2 2.41 514 0.03 H−1 → L (0.50)
S3 2.44 507 0.59 H−1 → L+1 (0.43)
S4 2.48 499 0.01 H−1 → L+2 (0.41)
S5 2.77 447 1.74 H−3 → L (0.48)
S6 3.05 407 0.08 H−2 → L (0.41)
S7 3.13 396 0.01 H−2 → L+1 (0.34)
S8 3.19 388 0.57 H−2 → L+2 (0.40)
S9 3.27 380 0.21 H−5 → L+2 (0.30)
S10 3.29 377 0.36 H−5 → L+1 (0.29)
S11 3.32 373 0.01 H−4 → L (0.37)
S12 3.60 345 0.00 H−5 → L (0.49)
S13 3.69 336 0.01 H−10 → L (0.56)
S14 3.70 335 0.00 H−6 → L (0.62)
S15 3.71 334 0.00 H−7 → L (0.66)
S16 3.74 332 0.00 H−9 → L (0.49)
S17 3.74 331 0.02 H−1 → L+1 (0.35)
S18 3.76 330 0.01 H−1 → L+2 (0.38)
S19 3.87 321 0.02 H−8 → L (0.35)
S20 3.90 318 1.31 H → L+4 (0.40)
S21 3.95 314 0.00 H−1 → L+2 (0.27)
S22 3.96 313 0.54 H−1 → L+1 (0.23)
S23 3.98 311 0.00 H−17 → L+2 (0.38)
S24 3.98 311 0.00 H−18 → L+1 (0.43)
S25 3.99 311 0.01 H → L+3 (0.43)
S26 4.03 308 1.33 H−1 → L+5 (0.30)
S27 4.06 305 0.04 H → L+5 (0.29)
S28 4.08 304 0.00 H−23 → L (0.47)
S29 4.09 303 0.01 H−26 → L (0.29)
S30 4.11 302 0.00 H−22 → L+2 (0.24)
S31 4.11 302 0.00 H−22 → L+1 (0.26)
S32 4.15 299 0.01 H−4 → L (0.24)
S33 4.16 298 0.06 H−3 → L+2 (0.22)
S34 4.19 296 0.00 H−3 → L+1 (0.23)
S35 4.25 291 0.05 H−34 → L (0.37)
S36 4.27 290 0.09 H−12 → L (0.27)
S37 4.29 289 0.00 H−1 → L+4 (0.28)
S38 4.35 285 0.01 H−33 → L+2 (0.27)
S39 4.35 285 0.00 H−33 → L+1 (0.41)
S40 4.35 285 0.01 H−2 → L+2 (0.27)
S41 4.37 284 0.00 H−2 → L+1 (0.34)
S42 4.43 280 0.09 H−1 → L+3 (0.34)
S43 4.45 279 0.05 H−12 → L (0.29)
S44 4.46 278 0.00 H−40 → L (0.41)
S45 4.51 275 0.00 H−4 → L+2 (0.26)
S46 4.54 273 0.03 H−3 → L+1 (0.27)
S47 4.55 273 0.04 H−38 → L+2 (0.24)
S48 4.56 272 0.00 H−39 → L+1 (0.28)
S49 4.56 272 0.10 H−38 → L+2 (0.21)
S50 4.58 271 0.18 H−3 → L+2 (0.25)
In [32]:
get_table_mo_contributions(ita16_dimer)

The excitation energies (E), wavelength (𝜆), oscillator strengths (f),
and the largest Kohn–Sham molecular orbital transition contributions (in parenthesis)
for the key vertical excitations. H – denotes HOMO, L – LUMO.
Excitation E, eV 𝜆, nm f Largest contribution
S1 0.13 9589 0.01 H → L (1.68)
S2 0.14 8744 0.00 H → L+1 (0.99)
S3 0.45 2770 0.10 H → L+6 (0.68)
S4 0.58 2148 0.13 H → L+2 (0.63)
S5 0.60 2063 0.00 H → L+5 (0.44)
S6 0.82 1505 0.00 H → L+5 (0.53)
S7 0.83 1491 0.01 H → L+4 (0.60)
S8 1.81 686 0.01 H−2 → L (0.53)
S9 1.82 681 0.00 H−2 → L+1 (0.49)
S10 1.84 676 0.01 H−1 → L (0.49)
S11 1.84 675 0.08 H−1 → L+1 (0.47)
S12 1.91 649 0.00 H−2 → L+3 (0.33)
S13 1.93 643 0.15 H−1 → L+3 (0.40)
S14 2.03 610 0.45 H → L+9 (0.58)
S15 2.09 592 0.00 H−3 → L+1 (0.32)
S16 2.11 589 0.27 H−1 → L+5 (0.34)
S17 2.12 586 0.00 H−1 → L+4 (0.36)
S18 2.14 580 0.38 H−2 → L+4 (0.28)
S19 2.18 569 0.05 H−3 → L+3 (0.28)
S20 2.18 569 0.19 H−2 → L+6 (0.34)
S21 2.19 567 0.00 H → L+10 (0.38)
S22 2.25 551 0.06 H−3 → L (0.40)
S23 2.32 535 0.00 H−4 → L (0.58)
S24 2.38 520 0.00 H → L+7 (0.38)
S25 2.39 518 0.06 H−4 → L+1 (0.36)
S26 2.41 515 0.00 H → L+13 (0.32)
S27 2.42 512 0.00 H → L+13 (0.43)
S28 2.49 498 0.00 H−30 → L+4 (0.19)
S29 2.49 498 0.00 H−30 → L+2 (0.18)
S30 2.50 496 0.00 H → L+8 (0.53)
S31 2.54 489 0.23 H−5 → L (0.26)
S32 2.54 488 0.02 H−5 → L+1 (0.37)
S33 2.55 487 0.05 H → L+7 (0.41)
S34 2.56 485 0.07 H−11 → L (0.49)
S35 2.56 484 0.02 H−12 → L (0.50)
S36 2.60 477 0.02 H−5 → L (0.41)
S37 2.64 470 0.00 H−5 → L+3 (0.25)
S38 2.66 467 1.11 H−5 → L+4 (0.25)
S39 2.69 461 0.00 H−5 → L+5 (0.31)
S40 2.70 460 0.04 H−5 → L (0.24)
S41 2.70 459 0.00 H−19 → L (0.36)
S42 2.71 457 0.04 H−18 → L (0.31)
S43 2.73 454 0.00 H−17 → L (0.27)
S44 2.75 451 0.08 H−35 → L+4 (0.19)
S45 2.75 451 0.02 H−35 → L+5 (-0.22)
S46 2.75 450 0.01 H−16 → L (0.23)
S47 2.77 447 0.02 H−2 → L+2 (0.27)
S48 2.78 447 0.01 H−2 → L+3 (0.28)
S49 2.78 446 0.00 H−4 → L+6 (0.34)
S50 2.81 442 0.73 H−2 → L+4 (0.23)
In [33]:
get_table_mo_contributions(ita23)

The excitation energies (E), wavelength (𝜆), oscillator strengths (f),
and the largest Kohn–Sham molecular orbital transition contributions (in parenthesis)
for the key vertical excitations. H – denotes HOMO, L – LUMO.
Excitation E, eV 𝜆, nm f Largest contribution
S1 2.13 582 0.82 H → L+1 (0.42)
S2 2.14 579 0.42 H → L (0.45)
S3 2.41 514 0.03 H−2 → L (0.49)
S4 2.43 510 0.40 H−2 → L+1 (0.39)
S5 2.47 502 0.10 H−1 → L+3 (0.38)
S6 2.48 499 0.16 H−2 → L+1 (0.32)
S7 2.71 457 2.72 H−5 → L (0.41)
S8 2.84 437 0.08 H−3 → L+1 (0.36)
S9 3.03 409 0.11 H−3 → L (0.33)
S10 3.07 404 0.15 H−3 → L+1 (0.31)
S11 3.14 395 0.44 H−4 → L+3 (0.26)
S12 3.17 391 0.00 H−4 → L+2 (0.31)
S13 3.26 381 0.47 H−8 → L+2 (0.27)
S14 3.27 380 0.27 H−6 → L+2 (0.28)
S15 3.28 378 0.02 H−4 → L+3 (0.27)
S16 3.31 375 0.02 H−1 → L+1 (0.31)
S17 3.51 353 0.00 H−1 → L (0.38)
S18 3.51 353 0.00 H−2 → L (0.38)
S19 3.58 347 0.01 H−8 → L (0.36)
S20 3.62 343 0.00 H−8 → L+1 (0.39)
S21 3.69 336 0.00 H−15 → L+1 (0.33)
S22 3.69 336 0.00 H−15 → L (0.36)
S23 3.70 335 0.00 H−10 → L (0.41)
S24 3.70 335 0.00 H−9 → L (0.34)
S25 3.70 335 0.00 H−11 → L (0.38)
S26 3.70 335 0.00 H−11 → L (0.33)
S27 3.73 333 0.05 H−16 → L (0.42)
S28 3.73 332 0.01 H−17 → L (0.43)
S29 3.74 331 0.02 H → L+2 (0.49)
S30 3.75 331 0.01 H → L+3 (0.49)
S31 3.86 321 0.64 H−13 → L+1 (0.24)
S32 3.88 320 0.36 H−5 → L+1 (0.27)
S33 3.89 319 1.88 H → L+7 (0.29)
S34 3.91 317 0.06 H−1 → L+3 (0.31)
S35 3.92 317 0.18 H−1 → L+2 (0.39)
S36 3.93 315 0.11 H−1 → L+3 (0.26)
S37 3.98 311 0.00 H−27 → L+3 (0.26)
S38 3.98 311 0.01 H−27 → L+2 (0.36)
S39 3.99 311 0.00 H → L+4 (0.35)
S40 4.00 310 0.51 H → L+5 (0.35)
S41 4.01 310 0.06 H−2 → L+3 (0.37)
S42 4.01 309 0.13 H−2 → L+2 (0.35)
S43 4.04 307 0.01 H−4 → L (0.24)
S44 4.05 306 0.50 H−33 → L (0.22)
S45 4.06 305 0.01 H−1 → L+9 (0.24)
S46 4.07 305 0.41 H−1 → L+8 (0.20)
S47 4.09 303 0.00 H−4 → L (0.25)
S48 4.10 302 0.00 H−38 → L+1 (0.27)
S49 4.11 302 0.00 H−38 → L (0.23)
S50 4.11 302 0.00 H−31 → L+2 (0.23)

Cartesian Coordinates, Energies, Number of Imaginary Frequencies of Optimized Structures¶

Below, we extract the basic information from the calculations. More information is contained in the raw output files and MLatom data formats saved in json files. How to use MLatom to check the calculation results are also shown above and below.

In [34]:
def print_summary(mol):
    import pandas as pd
    import numpy as np
    print(f'Total energy: {mol.energy:.13f} Hartree')
    print(f'ZPE:           {mol.ZPE:.7f} Hartree')
    print(f'H:            {mol.H:.7f} Hartree')
    print(f'G:            {mol.G:.7f} Hartree')
    print()
    nimag = np.sum(np.array(mol.frequencies) < 0)
    print(f'Number of imaginary frequencies: {nimag}')
    if nimag > 0:
        print(f'Lowest 10 frequencies: {mol.frequencies[:10]}')
    print()
    print(f'XYZ coordinates in Angstrom\n')
    with pd.option_context("display.max_rows", None, "display.max_columns", None):
        print(pd.DataFrame(mol.get_xyz_coordinates(), mol.get_element_symbols(), columns=list("XYZ")))
    mol.view(width=600)

[9]ITAb¶

UAIQM (gas phase)¶

In [35]:
print_summary(ml.molecule.load('9ITAb/opt_freq/uaiqm/9ITAb.json', format='json'))

Total energy: -2880.6542912731466 Hartree
ZPE:           0.5759070 Hartree
H:            -2880.0267270 Hartree
G:            -2880.1658310 Hartree

Number of imaginary frequencies: 0

XYZ coordinates in Angstrom

           X         Y         Z
C  -9.784601 -0.177590  0.009527
C  -9.741426  1.218930  0.025849
C  -8.517872  1.863018  0.026075
C  -7.314531  1.133155  0.010039
C  -7.346656 -0.287956 -0.004714
C  -8.611753 -0.912660 -0.004986
C  -6.079071  1.799296  0.008143
C  -4.918990  1.052796 -0.012750
C  -4.905931 -0.377675 -0.027738
C  -6.146255 -1.038907 -0.018157
C  -6.243985 -2.516387 -0.014666
N  -7.514715 -3.079034 -0.034465
C  -8.719877 -2.386352 -0.022807
C  -8.493384  3.345757  0.043329
N  -7.233072  3.944116  0.041891
C  -6.021806  3.269272  0.025251
O  -9.790192 -2.960818 -0.026026
O  -5.273706 -3.253647  0.006840
O  -9.510870  4.007482  0.058231
O  -4.965747  3.880282  0.025121
S  -3.268335  1.785521 -0.026035
C  -2.546472  0.085492 -0.062554
C  -3.554416 -0.861645 -0.056135
C  -1.190879 -0.383867 -0.094238
C  -1.175927 -1.804177 -0.128406
S  -2.832640 -2.549664 -0.098163
C   0.010870  0.345648 -0.085297
C   1.198882 -0.407946 -0.095505
C   1.178761 -1.824413 -0.130031
C  -0.004877 -2.547776 -0.164102
C   2.549983  0.063745 -0.065141
C   3.560089 -0.881051 -0.060190
S   2.836272 -2.571428 -0.103004
S   3.257053  1.774778 -0.027310
C   4.907777 -0.390186 -0.031127
C   4.911953  1.040569 -0.014226
C   6.065976  1.794996  0.008535
C   7.305760  1.137367  0.011111
C   7.347566 -0.283398 -0.005365
C   6.152653 -1.042642 -0.021606
C   8.503598  1.875600  0.029600
C   9.732238  1.241151  0.030355
C   9.784879 -0.155229  0.012563
C   8.617147 -0.898874 -0.004499
C   8.735104 -2.371935 -0.023643
N   7.534737 -3.073135 -0.038030
C   6.259662 -2.519401 -0.021780
C   5.988238  3.264476  0.027151
N   7.195667  3.946906  0.046018
C   8.458648  3.356042  0.048394
O   5.293772 -3.262474 -0.006329
O   9.809418 -2.938980 -0.025724
O   4.915684  3.848668  0.026078
O   9.459681  4.041837  0.065487
O  -0.019563 -3.908552 -0.251151
C   0.072859  1.846239 -0.058978
H -10.725390 -0.710485  0.007739
H -10.645815  1.811358  0.038029
H  10.633303  1.838878  0.044441
H  10.729391 -0.681531  0.011596
H  -0.915242  2.297991 -0.067441
H   0.603311  2.185802  0.831495
H   0.631045  2.213883 -0.920762
C   7.591485 -4.539472 -0.049345
H   7.133566 -4.926566  0.857920
H   7.042520 -4.913215 -0.909887
H   8.634078 -4.828950 -0.103346
C   7.169335  5.413232  0.064827
H   7.673828  5.770660  0.959111
H   7.687693  5.793635 -0.811877
H   6.130774  5.724984  0.060696
C  -7.150713  5.408365  0.058483
H  -6.603550  5.725857  0.942941
H  -6.616875  5.746686 -0.826404
H  -8.161205  5.799849  0.070659
C  -7.561068 -4.545728 -0.043347
H  -7.000624 -4.917004 -0.897487
H  -7.109703 -4.928011  0.869270
H  -8.601030 -4.842582 -0.107194
C  -0.007686 -4.542122  1.033472
H   0.897545 -4.272021  1.580432
H  -0.893013 -4.255288  1.603934
H  -0.020087 -5.610160  0.841972

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

M06-2X-D3/def2-SVP (chloroform, IEFPCM implicit solvent model)¶

In [36]:
print_summary(ml.molecule.load('9ITAb/opt_freq/m06-2x-d3_def2svp/P1_opt_freq.log', format='gaussian'))

Total energy: -4175.5836922999997 Hartree
ZPE:           0.5866200 Hartree
H:            -4174.9468960 Hartree
G:            -4175.0825450 Hartree

Number of imaginary frequencies: 0

XYZ coordinates in Angstrom

           X         Y         Z
C  -9.420476 -1.080682  0.151336
C  -9.247007 -2.457433 -0.096246
C  -7.976960 -2.979667 -0.212760
C  -6.838985 -2.143450 -0.085470
C  -7.004752 -0.756561  0.163241
C  -8.327216 -0.249932  0.277778
C  -5.542459 -2.682129 -0.204495
C  -4.443746 -1.848615 -0.072945
C  -4.580037 -0.429232  0.181547
C  -5.878420  0.093203  0.293160
C  -6.115975  1.539320  0.543935
N  -7.428526  1.987844  0.654501
C  -8.566476  1.195161  0.538879
C  -7.819105 -4.438850 -0.475004
N  -6.510234 -4.911470 -0.583037
C  -5.366129 -4.132675 -0.465840
O  -9.679330  1.656409  0.643641
O  -5.212288  2.338684  0.654452
O  -8.770362 -5.175742 -0.588697
O  -4.267745 -4.634791 -0.575271
S  -2.788144 -2.375002 -0.189837
C  -2.238848 -0.744114  0.093640
C  -3.261526  0.167610  0.272200
C  -0.905422 -0.196534  0.192832
C  -1.018695  1.198613  0.465120
S  -2.653068  1.784135  0.586244
C   0.357850 -0.803635  0.065207
C   1.478670  0.029788  0.243763
C   1.342087  1.417384  0.517634
C   0.092342  2.019114  0.628759
C   2.882103 -0.290516  0.196992
C   3.734007  0.773852  0.419001
S   2.850689  2.265156  0.708576
S   3.690565 -1.811089 -0.073525
C   5.132058  0.394969  0.379259
C   5.235416 -1.026611  0.113150
C   6.459684 -1.670708  0.022664
C   7.645658 -0.929090  0.197196
C   7.575504  0.463670  0.458800
C   6.323028  1.118834  0.546301
C   8.909149 -1.566650  0.113470
C  10.072616 -0.848452  0.284256
C  10.010757  0.535441  0.544896
C   8.792830  1.176411  0.629915
C   8.783530  2.638256  0.907244
N   7.528313  3.235003  0.980436
C   6.311512  2.580930  0.814440
C   6.524530 -3.130657 -0.253194
N   7.788093 -3.707790 -0.326204
C   8.992518 -3.026932 -0.161319
O   5.285781  3.221132  0.892846
O   9.801723  3.272564  1.059368
O   5.517001 -3.786963 -0.407153
O  10.045118 -3.616470 -0.242306
O  -0.040407  3.345915  0.891655
C   0.557503 -2.261304 -0.243038
H -10.416516 -0.648407  0.247349
H -10.102984 -3.124547 -0.198354
H  11.028434 -1.367936  0.214366
H  10.918696  1.122417  0.683758
H  -0.378188 -2.787551 -0.451039
H   1.198620 -2.383560 -1.128723
H   1.048437 -2.776334  0.597164
C   7.444400  4.669229  1.246585
H   6.941916  5.171742  0.411180
H   6.857602  4.841272  2.156806
H   8.460031  5.050330  1.367137
C   7.896297 -5.139699 -0.594496
H   8.477687 -5.298609 -1.510749
H   8.417385 -5.630955  0.236228
H   6.888750 -5.544381 -0.705929
C  -6.289068 -6.332553 -0.838895
H  -5.732415 -6.456344 -1.775801
H  -5.696950 -6.765958 -0.023759
H  -7.263150 -6.820747 -0.905504
C  -7.588986  3.418108  0.906512
H  -7.074310  3.688338  1.836289
H  -7.142091  3.990975  0.084911
H  -8.656970  3.629573  0.983689
C  -0.061155  4.168561 -0.270677
H   0.877730  4.065287 -0.836719
H  -0.911569  3.903435 -0.917988
H  -0.170064  5.202953  0.071916

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

[16]ITA¶

UAIQM (gas phase)¶

In [37]:
print_summary(ml.molecule.load('16ITA/opt_freq/uaiqm/16ITA.json', format='json'))

Total energy: -5590.3539568713168 Hartree
ZPE:           1.3574050 Hartree
H:            -5588.8875060 Hartree
G:            -5589.1542260 Hartree

Number of imaginary frequencies: 0

XYZ coordinates in Angstrom

           X         Y         Z
C   6.162085  0.620999  0.276480
C   7.315612 -0.177465  0.179501
C   8.541732  0.505237  0.091133
C   8.583483  1.924757  0.122763
C   7.448377  2.712837  0.250282
C   6.239317  2.035389  0.308949
C  -2.455671 -0.713194  0.300452
C  -2.388579  0.709404  0.276974
C  -1.205387  1.417280  0.333467
C   0.019323  0.726656  0.385289
C  -0.013567 -0.700981  0.374088
C  -1.237765 -1.409423  0.364525
C   1.242945  1.433878  0.437411
C   2.462875  0.738712  0.416379
C   2.397006 -0.683345  0.365501
C   1.212920 -1.390258  0.362042
C   1.266145 -2.854184  0.321579
N   0.042658 -3.501983  0.376490
C  -1.206618 -2.884175  0.444894
C  -1.255371  2.882282  0.311518
N  -0.033721  3.527631  0.421634
C   1.211174  2.907241  0.529003
O  -2.199803 -3.573773  0.563686
O   2.314231 -3.471027  0.261890
O  -2.298709  3.502834  0.218565
O   2.201406  3.594052  0.683871
C   0.059596 -4.958264  0.405275
C  -0.048673  4.983602  0.460606
C  -8.536997 -0.537987 -0.139569
C  -7.325428  0.172745 -0.053609
C  -6.153545 -0.598738  0.022923
C  -6.217985 -2.017777  0.003419
C  -7.409556 -2.719950 -0.102930
C  -8.565695 -1.954226 -0.159373
C  16.986331 -1.426323 -0.714861
C  17.084863 -0.032732 -0.702516
C  15.946289  0.747205 -0.594461
C  14.661884  0.172111 -0.493309
C  14.573540 -1.246673 -0.504816
C  15.742465 -2.022467 -0.616892
C  13.496439  0.969062 -0.384289
C  12.235964  0.356383 -0.274741
C  12.192337 -1.073706 -0.289959
C  13.317174 -1.864511 -0.403549
C  13.201885 -3.331045 -0.415336
N  14.381016 -4.052177 -0.529057
C  15.659265 -3.502985 -0.631581
C  16.112857  2.215408 -0.585720
N  14.940565  2.954295 -0.477895
C  13.650997  2.441508 -0.397128
O  16.645968 -4.203575 -0.727650
O  12.126650 -3.901243 -0.330016
O  17.201701  2.747870 -0.668273
O  12.711781  3.216313 -0.343257
C -12.192504  1.043187 -0.335777
C -12.238405 -0.387099 -0.337751
C -13.503729 -0.995579 -0.409884
C -14.669263 -0.195316 -0.485865
C -14.578049  1.223274 -0.480925
C -13.318073  1.836605 -0.402477
C -15.956664 -0.766524 -0.568453
C -17.095363  0.017360 -0.641559
C -16.994110  1.410961 -0.634357
C -15.747032  2.003279 -0.554736
C -15.659608  3.483726 -0.548520
N -14.377288  4.028224 -0.467336
C -13.198376  3.302227 -0.394008
C -13.662879 -2.467387 -0.403002
N -14.952639 -2.976914 -0.503287
C -16.125322 -2.234603 -0.580793
O -12.118604  3.866561 -0.325928
O -16.645957  4.188520 -0.610165
O -12.727686 -3.243676 -0.312544
O -17.216385 -2.764060 -0.652930
S -10.247509 -2.641287 -0.241607
C -10.910962 -0.925949 -0.266211
C  -9.868566 -0.018557 -0.208667
C  -4.787100 -0.172548  0.135090
C  -3.817145 -1.152996  0.221200
S  -4.590457 -2.823053  0.166157
S -10.513133  1.717041 -0.239081
S  -4.003709  1.502279  0.165538
C   4.795407  0.197353  0.337689
C   3.825047  1.178693  0.405555
S   4.609743  2.847086  0.425069
S  10.259880  2.606354 -0.040761
C  10.911120  0.892175 -0.137711
C   9.871042 -0.015547 -0.048540
S   4.017370 -1.484629  0.304027
S  10.520986 -1.742076 -0.143778
C  -0.258013 -5.660765 -0.761054
C  -0.225062 -7.055924 -0.714032
C   0.116805 -7.722507  0.456452
C   0.421762 -6.999981  1.603708
C   0.392266 -5.604080  1.599886
C   0.321985  5.693683 -0.685454
C   0.289871  7.088494 -0.630250
C  -0.101830  7.747789  0.528731
C  -0.457859  7.017980  1.656387
C  -0.431122  5.622010  1.644225
C   0.710588 -4.828419  2.864327
C  -0.638620 -4.949547 -2.046136
C  -0.224772 -5.222641  4.010024
C   2.179376 -4.998398  3.262261
C   0.306978 -5.321356 -3.190825
C  -2.097368 -5.228853 -2.420032
C   0.756946  4.990843 -1.958080
C  -0.803763  4.839098  2.889175
C  -0.140163  5.369749 -3.138874
C   2.229839  5.272936 -2.269702
C   0.084116  5.224066  4.075151
C  -2.287496  5.010075  3.226976
O   7.525160  4.072210  0.335877
C   7.193113 -1.674558  0.164552
O  -7.439540 -4.081980 -0.172862
C  -7.332902  1.674856 -0.039609
H  17.863084 -2.053395 -0.799179
H  18.042719  0.463395 -0.776148
H -18.055671 -0.475578 -0.703884
H -17.871258  2.040679 -0.690067
H  -0.470769 -7.618648 -1.605451
H   0.142072 -8.804234  0.475583
H   0.683882 -7.519084  2.516703
H   0.575470  7.656966 -1.506085
H  -0.125709  8.829408  0.554305
H  -0.757928  7.531331  2.560870
H   0.546893 -3.768571  2.660765
H  -0.545143 -3.875051 -1.879824
H  -0.025168 -4.609576  4.890349
H  -1.268501 -5.083136  3.721414
H  -0.087309 -6.267581  4.291053
H   2.400560 -4.408552  4.153665
H   2.834040 -4.671506  2.453074
H   2.401482 -6.043770  3.484900
H   0.056693 -4.754866 -4.089164
H   1.343167 -5.104918 -2.923335
H   0.234553 -6.382481 -3.432951
H  -2.367387 -4.677038 -3.321989
H  -2.770050 -4.927272 -1.615519
H  -2.250751 -6.291700 -2.615769
H   0.657591  3.915269 -1.802879
H  -0.634061  3.780189  2.685879
H   0.147433  4.809391 -4.029913
H  -1.186284  5.150900 -2.916126
H  -0.058841  6.432622 -3.370392
H   2.535541  4.728721 -3.165127
H   2.869148  4.964516 -1.440364
H   2.390392  6.337666 -2.449794
H  -0.152621  4.605455  4.942274
H   1.138717  5.084880  3.829334
H  -0.063418  6.267291  4.357397
H  -2.546074  4.416289  4.105596
H  -2.909026  4.688231  2.390082
H  -2.516700  6.054758  3.445637
H   6.610539 -1.996081 -0.699788
H   8.161877 -2.165493  0.132238
H   6.658116 -2.016100  1.051459
H  -7.919466  2.040608  0.804057
H  -6.330778  2.089344  0.029538
H  -7.805540  2.056984 -0.945149
C -15.060221 -4.440409 -0.503687
H -14.466856 -4.843677 -1.320326
H -14.679755 -4.831682  0.436958
H -16.106216 -4.694292 -0.626813
C -14.233097  5.487719 -0.457586
H -13.734923  5.791776  0.459916
H -13.625423  5.792817 -1.306177
H -15.224143  5.921995 -0.518825
C   7.428045  4.711530 -0.941452
H   8.244381  4.387102 -1.589397
H   6.465924  4.487037 -1.406575
H   7.506470  5.777073 -0.751666
C  -7.579281 -4.696261  1.113565
H  -6.732114 -4.436081  1.750736
H  -8.513905 -4.384160  1.583254
H  -7.593583 -5.766613  0.935468
C  15.044550  4.418024 -0.473605
H  14.539674  4.819774 -1.349094
H  14.566162  4.808748  0.420799
H  16.097126  4.674041 -0.490067
C  14.240873 -5.512068 -0.538417
H  13.768111 -5.832063  0.387107
H  13.611577 -5.805614 -1.375239
H  15.231097 -5.942267 -0.632737

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

M06-2X-D3/def2-SVP (chloroform, IEFPCM implicit solvent model)¶

In [38]:
print_summary(ml.molecule.load('16ITA/opt_freq/m06-2x-d3_def2svp/P2.log', format='gaussian'))

Total energy: -8180.3091033000001 Hartree
ZPE:           1.3776190 Hartree
H:            -8178.8248660 Hartree
G:            -8179.0875810 Hartree

Number of imaginary frequencies: 0

XYZ coordinates in Angstrom

           X         Y         Z
C   5.996855 -0.702954 -0.022962
C   7.161886  0.068888  0.146097
C   8.354992 -0.637957  0.385021
C   8.368058 -2.062988  0.411810
C   7.218398 -2.821373  0.214566
C   6.031927 -2.123873  0.009382
C  -2.526041  0.758007 -0.726724
C  -2.517716 -0.686607 -0.661594
C  -1.340151 -1.415889 -0.637112
C  -0.089520 -0.750025 -0.624611
C  -0.076098  0.674119 -0.639490
C  -1.286436  1.412552 -0.728013
C   1.122527 -1.488916 -0.585826
C   2.357500 -0.834017 -0.483653
C   2.345996  0.612165 -0.449963
C   1.171487  1.340116 -0.550825
C   1.234014  2.819275 -0.527071
N   0.032298  3.493621 -0.700013
C  -1.215158  2.889252 -0.858206
C  -1.405555 -2.894260 -0.584186
N  -0.193106 -3.570853 -0.624567
C   1.063377 -2.967857 -0.686915
O  -2.184947  3.573822 -1.090608
O   2.275717  3.421226 -0.385813
O  -2.456394 -3.494200 -0.527844
O   2.050395 -3.655531 -0.814633
C   0.080064  4.935596 -0.750392
C  -0.235078 -5.013829 -0.633639
C  -8.586572  0.619538 -0.444676
C  -7.390219 -0.113256 -0.559862
C  -6.198883  0.633539 -0.616761
C  -6.227017  2.058506 -0.610128
C  -7.414605  2.777998 -0.527699
C  -8.591958  2.041276 -0.436153
C  16.637562  1.098361  2.150168
C  16.723616 -0.308634  2.149493
C  15.606816 -1.077351  1.897737
C  14.347082 -0.475302  1.634828
C  14.269186  0.941315  1.637405
C  15.430036  1.712718  1.897892
C  13.196402 -1.260974  1.377187
C  11.960404 -0.645536  1.123492
C  11.913493  0.802268  1.132112
C  13.036781  1.573959  1.380888
C  12.952248  3.055921  1.382772
N  14.116138  3.768914  1.639755
C  15.364321  3.202334  1.902931
C  15.752640 -2.558052  1.907838
N  14.594972 -3.284427  1.644689
C  13.341279 -2.740648  1.382165
O  16.336932  3.885573  2.122114
O  11.910058  3.637824  1.169108
O  16.810239 -3.100603  2.129677
O  12.411694 -3.487130  1.166481
C -12.195083 -0.812287 -0.039696
C -12.241621  0.635976 -0.068745
C -13.495880  1.253220  0.058580
C -14.665551  0.470086  0.216867
C -14.588587 -0.946410  0.242979
C -13.337858 -1.581267  0.109723
C -15.943801  1.074845  0.354316
C -17.079566  0.308517  0.509823
C -16.994631 -1.098441  0.534437
C -15.769272 -1.715191  0.402780
C -15.705280 -3.204635  0.430612
N -14.438259 -3.773631  0.291887
C -13.255142 -3.063231  0.135095
C -13.639198  2.732390  0.025851
N -14.910802  3.279239  0.168341
C -16.088310  2.555668  0.333872
O -12.198244 -3.647261  0.024054
O -16.694593 -3.885795  0.565176
O -12.693508  3.475537 -0.121065
O -17.161262  3.100657  0.451620
S -10.174194  2.753692 -0.292761
C -10.897321  1.153414 -0.228690
C  -9.944856  0.157057 -0.318257
C  -4.820737  0.209488 -0.682083
C  -3.894881  1.232908 -0.739429
S  -4.662051  2.812786 -0.718687
S -10.586535 -1.460188 -0.208175
S  -4.114898 -1.384162 -0.616468
C   4.634500 -0.283707 -0.228973
C   3.719033 -1.309815 -0.357272
S   4.489344 -2.886333 -0.257362
S   9.932962 -2.767243  0.703091
C  10.635886 -1.163578  0.839998
C   9.695636 -0.170090  0.646504
S   3.933442  1.312321 -0.269803
S  10.329032  1.446835  0.805969
C  -0.331819  5.659981  0.378286
C  -0.276847  7.055281  0.306979
C   0.179534  7.696269 -0.840949
C   0.582463  6.950434 -1.944650
C   0.534951  5.553160 -1.924872
C   0.079883 -5.700738  0.548692
C   0.032181 -7.097710  0.517664
C  -0.323792 -7.776531 -0.643987
C  -0.630534 -7.067603 -1.801516
C  -0.585861 -5.670219 -1.822587
C   0.968084  4.764378 -3.148454
C  -0.841851  4.985870  1.640309
C   0.119216  5.132186 -4.369411
C   2.463603  4.953180 -3.421466
C  -0.014787  5.393973  2.863068
C  -2.332730  5.274804  1.845952
C   0.482467 -4.985486  1.827034
C  -0.908648 -4.922874 -3.104827
C  -0.437679 -5.362961  2.991696
C   1.953632 -5.257264  2.160866
C   0.049294 -5.324688 -4.230728
C  -2.372478 -5.128506 -3.506637
O   7.256782 -4.179495  0.230296
C   7.091254  1.568501  0.067884
O  -7.421493  4.136604 -0.523145
C  -7.421842 -1.615167 -0.615625
H  17.513085  1.717059  2.347427
H  17.669237 -0.813787  2.346569
H -18.039210  0.815247  0.612526
H -17.885092 -1.715252  0.656361
H  -0.596457  7.648641  1.166036
H   0.219728  8.785971 -0.876299
H   0.938185  7.461846 -2.841461
H   0.277593 -7.662399  1.419381
H  -0.360005 -8.866929 -0.647771
H  -0.906472 -7.608599 -2.708986
H   0.798783  3.696041 -2.949564
H  -0.726243  3.898564  1.521685
H   0.399780  4.508850 -5.230837
H  -0.950264  4.981625 -4.164219
H   0.267867  6.184628 -4.654083
H   2.775382  4.345139 -4.283372
H   3.057268  4.653873 -2.546787
H   2.689134  6.005822 -3.651066
H  -0.356567  4.846699  3.753513
H   1.051711  5.176209  2.708869
H  -0.117291  6.469389  3.071861
H  -2.706578  4.746845  2.735569
H  -2.917425  4.948875  0.974333
H  -2.503279  6.352099  1.994925
H   0.371042 -3.903109  1.666769
H  -0.760842 -3.847873 -2.925830
H  -0.171849 -4.785789  3.889155
H  -1.489575 -5.158859  2.745984
H  -0.346055 -6.430552  3.241553
H   2.251466 -4.699540  3.061190
H   2.604707 -4.954332  1.328722
H   2.115957 -6.328383  2.356580
H  -0.153092 -4.730867 -5.133906
H   1.095135 -5.161578 -3.933829
H  -0.069787 -6.386574 -4.493385
H  -2.605855 -4.549652 -4.412328
H  -3.044042 -4.804944 -2.699573
H  -2.573527 -6.189014 -3.722349
H   6.621765  1.994857  0.968433
H   8.076413  2.030461 -0.049611
H   6.494254  1.880682 -0.800654
H  -8.216243 -1.959037 -1.292678
H  -6.486425 -2.039158 -0.994927
H  -7.614642 -2.050700  0.377571
C -14.979330  4.738308  0.132357
H -14.361168  5.156436  0.935884
H -14.592245  5.102782 -0.826885
H -16.023148  5.030711  0.260076
C -14.309379 -5.228638  0.309627
H -13.861492 -5.570612 -0.631359
H -13.654249 -5.531080  1.135641
H -15.305973 -5.655638  0.436200
C   6.979295 -4.756284  1.502509
H   7.717681 -4.422810  2.248103
H   5.966895 -4.485562  1.841348
H   7.045189 -5.842613  1.381429
C  -7.532413  4.721740 -1.816984
H  -6.681570  4.426679 -2.450560
H  -8.473811  4.418337 -2.300973
H  -7.525498  5.807860 -1.677742
C  14.665734 -4.743818  1.634569
H  13.984125 -5.151694  2.390715
H  14.357811 -5.121390  0.652076
H  15.695564 -5.033553  1.851059
C  13.986618  5.223934  1.629104
H  13.621712  5.554103  0.648933
H  13.262725  5.535937  2.391798
H  14.968672  5.653159  1.836233

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

[16]ITA dimer¶

UAIQM (gas phase)¶

In [39]:
print_summary(ml.molecule.load('16ITA_dimer/opt_freq_full_structure/UAIQM/16ITA.json', format='json'))

Total energy: -15734.0188782000005 Hartree
ZPE:           5.9893260 Hartree
H:            -15727.6606340 Hartree
G:            -15728.4939750 Hartree

Number of imaginary frequencies: 0

XYZ coordinates in Angstrom

           X          Y          Z
C  10.438933   8.912631  22.982060
C   9.621862   9.161165  24.083768
C   9.622306   8.237726  25.129549
H   8.977281   8.416515  25.980093
C  10.432818   7.108712  25.082457
H  10.420497   6.398379  25.897210
C  11.250495   6.884324  23.979277
H  11.875423   5.998094  23.939618
C  11.261889   7.780840  22.908259
C  12.145122   7.531714  21.699128
H  11.959372   8.322373  20.969300
C  13.628547   7.627138  22.063377
H  13.842838   8.607296  22.497201
H  13.916931   6.863629  22.789048
H  14.257016   7.505599  21.176961
C  11.774280   6.210866  21.021938
H  10.728345   6.235702  20.699860
H  12.401470   6.034338  20.143057
H  11.895764   5.373805  21.709842
C   8.733438  10.400293  24.127955
H   9.245225  11.137098  23.491296
C   7.362797  10.144174  23.475436
H   7.480000   9.788115  22.451267
H   6.812235   9.380659  24.027492
H   6.765168  11.055644  23.469468
C   8.629834  11.031167  25.458447
H   9.461399  10.985195  26.151394
H   7.770315  11.648098  25.695965
C  11.508103  10.795179  21.909398
C   9.816091   9.445465  20.698501
C  14.430344  11.280962  14.635385
C  15.413607  10.283824  14.572052
C  16.211602  10.231653  13.428994
H  16.982192   9.475093  13.358740
C  16.033404  11.138079  12.389573
H  16.660961  11.079135  11.509925
C  15.058699  12.122535  12.483942
H  14.927412  12.835455  11.679957
C  14.241919  12.211992  13.613599
C  15.658107   9.329291  15.727226
H  14.761378   9.312403  16.351562
C  15.941608   7.893325  15.278431
H  15.180604   7.516042  14.589888
H  16.911738   7.818969  14.781345
H  15.974249   7.224723  16.142712
C  16.824933   9.843021  16.575882
H  16.655028  10.859535  16.932997
H  16.994895   9.196606  17.439103
H  17.736171   9.854041  15.972190
C  13.197037  13.304393  13.722887
H  12.678020  13.182152  14.674197
C  13.854838  14.686763  13.742555
H  13.098555  15.464695  13.860391
H  14.561613  14.763737  14.571323
H  14.395171  14.879445  12.813880
C  12.148855  13.188886  12.614047
H  11.392100  13.967166  12.727031
H  12.603667  13.302209  11.628403
H  11.654944  12.216265  12.654656
C  12.017810  11.248808  20.618694
C  13.149528  12.043054  20.591695
C  13.839971  12.388367  19.398476
C  13.333423  11.868855  18.190891
C  12.139588  11.109573  18.192864
C  11.463820  10.783930  19.408866
C  10.305303   9.967406  19.413539
C   9.735494   9.552812  18.191849
C  10.403607   9.934980  17.001326
C  11.595726  10.628727  16.984517
C  14.059095  12.041783  16.920109
C  12.338934  10.728420  15.729333
N  10.490191   9.840870  21.858865
N  13.579745  11.336271  15.814688
O   8.905543   8.639684  20.804292
O  11.966905  11.156596  22.978593
O  11.927678  10.259825  14.679743
O  15.061636  12.722226  16.794995
C  15.208490  13.491581  21.027340
C  14.978135  13.199694  19.698868
C  17.007036  14.707877  20.164636
C  16.330099  14.321301  21.344435
C  16.762112  14.740459  22.615070
C  17.884117  15.588099  22.647566
C  18.542102  15.956873  21.443224
C  18.129310  15.524835  20.189811
C  16.035199  14.276017  23.841711
H  16.504807  14.619825  24.762247
H  15.002777  14.633216  23.834863
H  15.988204  13.186385  23.871789
C  18.549208  16.186770  23.770290
C  19.644913  16.981648  23.506438
O  18.787820  15.919126  19.067703
S  13.923530  12.689963  22.093277
S  18.232287  16.103238  25.610203
S  19.981001  17.027953  21.702403
S  16.264243  13.996426  18.645418
C  19.483922  14.846922  18.395292
H  19.046509  13.892211  18.689675
H  20.525687  14.868777  18.728107
C  19.357460  15.034897  16.899013
H  19.807130  15.991947  16.626320
H  18.292466  15.097492  16.658061
C  19.992410  13.901591  16.094038
H  21.056808  13.826396  16.343895
H  19.946650  14.175114  15.038191
C  19.319291  12.530879  16.289644
H  19.307972  11.999666  15.332944
H  18.266866  12.681192  16.558098
C  20.005373  11.629030  17.322615
H  20.211511  12.191371  18.236276
H  19.324109  10.823521  17.607779
C  21.309933  11.025916  16.802815
H  21.815259  10.446075  17.577082
H  21.120992  10.363174  15.953923
H  22.000422  11.800658  16.464500
C  21.456899  18.393060  24.733971
C  20.313458  17.574667  24.630131
C  19.675363  17.182957  25.841458
C  20.112138  17.556217  27.089364
C  21.239117  18.385123  27.196736
C  21.910892  18.802390  26.014560
C  23.063431  19.603650  26.166863
C  23.514661  19.977572  27.425166
H  24.407681  20.585708  27.487465
C  22.839595  19.567128  28.578700
H  23.191418  19.853919  29.559976
C  21.710298  18.772531  28.464926
C  20.991705  18.329871  29.694722
C  19.409898  17.078287  28.283773
C  22.247644  18.797775  23.546076
C  23.829118  20.045359  24.980822
N  19.889526  17.473941  29.519792
N  23.382743  19.590574  23.742667
O  21.339954  18.696987  30.796369
O  18.429653  16.356253  28.174063
O  21.941435  18.443502  22.418752
O  24.807614  20.760335  25.080340
C  19.160065  17.036598  30.741798
H  19.736573  17.450524  31.564797
C  19.141845  15.514451  30.883429
H  18.705501  15.294278  31.860256
H  18.473111  15.087208  30.132743
C  20.509824  14.843880  30.794646
H  20.366491  13.763904  30.866056
H  20.948374  15.032830  29.808116
C  21.476638  15.278580  31.894562
H  20.957704  15.214388  32.856092
H  21.762095  16.325118  31.758890
C  22.736449  14.416595  31.957297
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H  23.309409  14.678191  32.852040
C  23.635396  14.570892  30.736412
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H  23.904181  15.627295  30.626812
C  24.901747  13.725622  30.831725
H  25.535058  13.847557  29.950450
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H  24.656599  12.665437  30.923517
C  17.764422  17.663506  30.764154
H  17.868348  18.722221  30.506179
H  17.147263  17.206084  29.986987
C  17.062814  17.535402  32.112466
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H  17.675826  18.003414  32.890763
C  15.667825  18.161137  32.119982
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H  15.086554  17.746756  31.288358
C  15.673105  19.684499  32.020708
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H  16.248689  20.097889  32.856923
C  14.274772  20.302108  32.015487
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H  13.693297  19.860092  31.200088
C  13.521108  20.129908  33.332112
H  12.553969  20.633388  33.298323
H  13.337460  19.078238  33.555462
H  14.090776  20.552305  34.162098
C  24.136881  19.995745  22.520544
H  23.639675  19.463221  21.712588
C  23.970545  21.495310  22.268628
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H  24.488377  22.056200  23.047912
C  24.468654  21.919933  20.889732
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H  24.076624  21.224642  20.140451
C  24.055771  23.344043  20.517817
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C  24.659569  24.414328  21.419283
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H  24.330476  24.257691  22.451059
C  24.286117  25.825106  20.983637
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H  23.195972  25.916814  20.970049
C  24.883407  26.895004  21.891585
H  24.601663  27.898327  21.569652
H  24.542639  26.762965  22.920251
H  25.973408  26.835854  21.894415
C  25.599261  19.544150  22.547210
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C  26.698916  15.730750  20.375902
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C  27.787453  15.547578  21.430673
H  28.347782  14.624406  21.271417
H  28.495755  16.378461  21.407906
H  27.357954  15.503438  22.434439
C   8.611425   8.732696  17.887420
C   8.350522   8.492037  16.561266
C   7.245217   7.639475  16.238366
C   6.567600   7.203566  17.413429
C   5.445722   6.381377  17.341556
C   5.081055   5.964929  16.056978
C   5.786509   6.327335  14.887673
C   6.857946   7.234721  14.950997
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C   4.093184   4.891127  13.957569
C   7.544304   7.778861  13.730395
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H   7.650085   8.861684  13.804048
H   8.553797   7.373824  13.631808
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S   9.629414   9.285768  15.492827
S   7.398400   7.844692  18.941804
S   3.655786   4.887911  15.730501
S   5.778791   5.530149  11.993585
C   4.860347   6.454806  19.666099
H   4.906627   7.543505  19.612596
H   5.806148   6.088770  20.076783
C   3.701902   6.014423  20.535427
H   3.529302   4.947045  20.380811
H   2.794143   6.532795  20.214935
C   3.987661   6.281351  22.015091
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H   4.739528   5.565650  22.360145
C   4.485387   7.696230  22.319408
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H   5.458913   7.858119  21.840809
C   3.513905   8.793312  21.897675
H   3.318655   8.720466  20.824129
H   2.554026   8.635262  22.397607
C   4.049241  10.183443  22.218604
H   3.350734  10.967766  21.924728
H   4.245937  10.287274  23.288165
H   4.993760  10.356954  21.699146
C   2.368058   3.469547  12.626709
C   3.533027   4.236789  12.807537
C   4.361555   4.462098  11.662825
C   4.116382   3.898539  10.427186
C   2.942548   3.154426  10.249366
C   2.047905   2.980038  11.338908
C   0.838462   2.294448  11.093685
C   0.542279   1.785872   9.839831
H  -0.397460   1.263510   9.716388
C   1.451297   1.921935   8.787395
H   1.249653   1.497616   7.814640
C   2.642744   2.594018   8.993799
C   1.499339   3.078776  13.764199
C  -0.105132   2.037310  12.200051
C   3.635018   2.678758   7.891117
C   5.089167   4.049516   9.332963
N   0.357993   2.327694  13.480942
N   4.836278   3.338793   8.163692
O   1.771649   3.357217  14.919921
O  -1.194975   1.533052  12.016639
O   3.420393   2.177125   6.807800
O   6.090204   4.732748   9.465059
C  -0.280321   1.635764  14.631825
H   0.366801   1.873635  15.475097
C  -0.235365   0.123436  14.408188
H  -0.496427  -0.360922  15.352076
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C   1.133824  -0.370933  13.952140
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C   1.203632  -1.881869  13.741948
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H   1.380389  -2.022825  11.029867
C  -0.583371  -2.634664  10.360114
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H  -0.301336  -3.690158  10.281640
H  -1.619059  -2.593160  10.702488
C  -1.674485   2.176180  14.940851
H  -1.608290   3.266536  15.008642
H  -2.356491   1.941001  14.122302
C  -2.219739   1.621924  16.251102
H  -2.312990   0.533110  16.185823
H  -1.505511   1.826100  17.057346
C  -3.578498   2.195538  16.628994
H  -4.303302   1.955839  15.842520
H  -3.517250   3.287429  16.673648
C  -4.077674   1.647833  17.962577
H  -3.408855   1.988041  18.761626
H  -4.001108   0.554130  17.945929
C  -5.514381   2.045880  18.298855
H  -5.817232   1.537563  19.217743
H  -6.180218   1.681291  17.509673
C  -5.705534   3.550589  18.468622
H  -6.726946   3.784852  18.771804
H  -5.029713   3.943424  19.230844
H  -5.505707   4.084207  17.538776
C   5.907092   3.228816   7.141430
H   5.500412   2.537544   6.406806
C   7.161195   2.592398   7.738675
H   7.827192   2.365239   6.902040
H   7.679498   3.310536   8.376151
C   6.885582   1.313027   8.524331
H   6.383226   1.561861   9.465374
H   6.187433   0.676869   7.964695
C   8.158076   0.529855   8.820875
H   8.882128   1.185622   9.316222
H   8.617844   0.230630   7.871848
C   7.935088  -0.712636   9.674779
H   7.111401  -1.304912   9.270397
H   7.619042  -0.421995  10.683810
C   9.181793  -1.584867   9.756901
H  10.004514  -1.007409  10.189615
H   9.491541  -1.850189   8.740613
C   8.953136  -2.857918  10.565698
H   9.829172  -3.508811  10.550494
H   8.727984  -2.621029  11.607397
H   8.102505  -3.415187  10.167478
C   6.169015   4.560221   6.447621
H   6.580959   5.273726   7.163414
H   6.937442   4.385661   5.689432
C   4.928359   5.144516   5.784369
H   4.500745   4.413660   5.091309
H   4.160924   5.333453   6.541964
C   5.218700   6.440890   5.039217
H   5.989422   6.256679   4.283977
H   5.638528   7.172793   5.738099
C   3.974720   7.026195   4.379753
H   3.203184   7.158416   5.144971
H   3.573266   6.301420   3.661999
C   4.212565   8.360930   3.673777
H   4.633085   9.075070   4.389162
H   3.249170   8.770237   3.359278
C   5.131597   8.255356   2.459344
H   5.228763   9.218463   1.956309
H   6.132930   7.928305   2.742236
H   4.737724   7.537386   1.737362
C  13.549533   4.466651  14.751288
C  14.366581   4.218158  13.649551
C  14.366176   5.141664  12.603826
H  15.011184   4.962884  11.753267
C  13.555734   6.270728  12.650993
H  13.568088   6.981131  11.836301
C  12.738075   6.495084  13.754191
H  12.113204   7.381349  13.793933
C  12.726640   5.598485  14.825138
C  11.843397   5.847555  16.034272
H  12.029111   5.056847  16.764054
C  10.359972   5.752198  15.669986
H  10.145664   4.772099  15.236041
H  10.071618   6.515796  14.944398
H   9.731489   5.873649  16.556404
C  12.214262   7.168341  16.711557
H  13.260188   7.143443  17.033655
H  11.587063   7.344824  17.590440
H  12.092818   8.005451  16.023709
C  15.254956   2.978992  13.605264
H  14.743194   2.242211  14.241985
C  16.625629   3.235057  14.257736
H  16.508479   3.591096  15.281917
H  17.176188   3.998570  13.705673
H  17.223235   2.323571  14.263662
C  15.358465   2.348124  12.274734
H  14.526880   2.394162  11.581816
H  16.217935   1.731151  12.037144
C  12.480324   2.584094  15.823978
C  14.172372   3.933793  17.034811
C   9.558079   2.098854  23.098049
C   8.574614   3.095796  23.161234
C   7.776535   3.148074  24.304231
H   7.005779   3.904482  24.374350
C   7.954869   2.241883  25.343827
H   7.327279   2.300874  26.223447
C   8.929751   1.257581  25.249649
H   9.061120   0.544836  26.053776
C   9.746576   1.168048  24.120029
C   8.329957   4.050070  22.005895
H   9.226551   4.066736  21.381368
C   8.046665   5.486154  22.454445
H   8.807861   5.863529  23.142729
H   7.076661   5.560688  22.951750
H   8.013870   6.154573  21.590028
C   7.162940   3.536218  21.157583
H   7.332794   2.519647  20.800609
H   6.992818   4.182492  20.294288
H   6.251817   3.525297  21.761451
C  10.791570   0.075734  24.010965
H  11.310491   0.197752  23.059574
C  10.133916  -1.306710  23.991737
H  10.890271  -2.084592  23.874039
H   9.427079  -1.383977  23.163046
H   9.593682  -1.499210  24.920506
C  11.839830   0.191677  25.119688
H  12.596690  -0.586521  25.006840
H  11.385105   0.078535  26.105393
H  12.333581   1.164365  25.078781
C  11.970643   2.130542  17.114721
C  10.838905   1.336331  17.141746
C  10.148445   0.991120  18.334994
C  10.654990   1.510688  19.542563
C  11.848860   2.269917  19.540549
C  12.524639   2.595468  18.324528
C  13.683178   3.411959  18.319817
C  14.253010   3.826617  19.541473
C  13.584889   3.444512  20.732014
C  12.392741   2.750809  20.748872
C   9.929315   1.337876  20.813364
C  11.649539   2.651220  22.004071
N  13.498257   3.538384  15.874463
N  10.408679   2.043465  21.918743
O  15.082940   4.739544  16.928956
O  12.021491   2.222652  14.754804
O  12.060857   3.119819  23.053638
O   8.926744   0.657496  20.938525
C   8.779915  -0.112145  16.706156
C   9.010258   0.179806  18.034620
C   6.981327  -1.328345  17.568851
C   7.658293  -0.941833  16.389056
C   7.226296  -1.361006  15.118424
C   6.104265  -2.208604  15.085872
C   5.446268  -2.577306  16.290233
C   5.859034  -2.145271  17.543655
C   7.953292  -0.896603  13.891820
H   7.483715  -1.240385  12.971260
H   8.985697  -1.253853  13.898723
H   8.000344   0.193026  13.861745
C   5.439201  -2.807304  13.963148
C   4.343473  -3.602145  14.227016
O   5.200506  -2.539487  18.665787
S  10.064910   0.689365  15.640188
S   5.756195  -2.723902  12.123243
S   4.007298  -3.648292  16.031044
S   7.724095  -0.616848  19.088062
C   4.504134  -1.467242  19.337848
H   4.941766  -0.512562  19.043682
H   3.462518  -1.489003  19.004545
C   4.629919  -1.655235  20.834180
H   4.180007  -2.612223  21.106685
H   5.694807  -1.717972  21.075571
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H   4.040131  -0.795307  22.694751
C   4.668209   0.848781  21.443460
H   4.679376   1.379991  22.400163
H   5.720677   0.698281  21.175268
C   3.982558   1.750745  20.410306
H   3.776561   1.188423  19.496599
H   4.664045   2.556124  20.125313
C   2.677974   2.354101  20.929761
H   2.172972   2.934062  20.155374
H   2.866821   3.016783  21.778720
H   1.987241   1.579485  21.267869
C   2.531639  -5.013799  12.999491
C   3.675014  -4.195311  13.103346
C   4.313205  -3.803738  11.892022
C   3.876614  -4.177269  10.644131
C   2.749775  -5.006359  10.536750
C   2.077881  -5.423441  11.718920
C   0.925481  -6.224897  11.566620
C   0.474484  -6.599152  10.308331
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C   1.149692  -6.188913   9.154806
H   0.798085  -6.476013   8.173543
C   2.278883  -5.394164   9.268576
C   2.997753  -4.951870   8.038808
C   4.578956  -3.699472   9.449733
C   1.740686  -5.418279  14.187330
C   0.159739  -6.666524  12.752658
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N   0.605778  -6.211369  13.990798
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O   5.559016  -2.977199   9.559464
O   2.046575  -5.063547  15.314595
O  -0.818554  -7.381774  12.653146
C   4.829496  -3.658819   6.991738
H   4.253092  -4.072933   6.168755
C   4.848141  -2.136739   6.849430
H   5.284314  -1.917206   5.872384
H   5.517178  -1.709338   7.599754
C   3.480374  -1.465722   6.938164
H   3.623998  -0.385832   6.866016
H   3.042029  -1.653911   7.924932
C   2.513182  -1.900893   5.838770
H   3.031847  -1.837275   4.877056
H   2.227673  -2.947338   5.975085
C   1.253422  -1.038845   5.775933
H   1.542975   0.013080   5.666006
H   0.680352  -1.300653   4.881323
C   0.354604  -1.192773   6.996958
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H   0.085775  -2.249134   7.106858
C  -0.911726  -0.347478   6.901559
H  -1.544905  -0.469092   7.782974
H  -1.500417  -0.625802   6.025246
H  -0.666552   0.712667   6.809366
C   6.224991  -4.286061   6.969982
H   6.120601  -5.344891   7.227308
H   6.841731  -3.829220   7.747833
C   6.927623  -4.157350   5.622267
H   7.021735  -3.100365   5.359176
H   6.314412  -4.623483   4.842993
C   8.321688  -4.785170   5.614894
H   8.836128  -4.485220   4.697915
H   8.902687  -4.373445   6.448029
C   8.313971  -6.308737   5.710842
H   7.790888  -6.612583   6.622041
H   7.739369  -6.719426   4.872625
C   9.711361  -6.928456   5.717364
H   9.622853  -7.994916   5.939678
H  10.291817  -6.489417   6.535096
C  10.468006  -6.753983   4.402750
H  11.434220  -7.259196   4.437150
H  10.653885  -5.702024   4.182635
H   9.899322  -7.173164   3.570462
C  -0.148563  -6.616305  15.212885
H   0.348441  -6.083526  16.020796
C   0.017829  -8.115790  15.465235
H   1.083237  -8.356413  15.387279
H  -0.500128  -8.676926  14.686212
C  -0.480029  -8.539976  16.844355
H  -1.571392  -8.464115  16.883636
H  -0.087556  -7.844660  17.593379
C  -0.067508  -9.964146  17.216442
H   1.025353 -10.047086  17.188461
H  -0.364106 -10.164526  18.250670
C  -0.672180 -11.034438  16.315570
H  -1.762918 -10.932069  16.310888
H  -0.343593 -10.878185  15.283575
C  -0.299012 -12.445243  16.751373
H  -0.633689 -12.603398  17.781235
H   0.791105 -12.537359  16.764363
C  -0.897225 -13.515151  15.844044
H  -0.615673 -14.518497  16.166074
H  -0.556997 -13.383504  14.815149
H  -1.987205 -13.455592  15.841825
C  -1.610978  -6.164841  15.185796
H  -2.003361  -6.353287  16.188572
H  -2.177441  -6.789913  14.496829
C  -1.808070  -4.691368  14.832324
H  -2.879918  -4.484605  14.769821
H  -1.411990  -4.509073  13.829515
C  -1.166737  -3.714659  15.822934
H  -0.120376  -3.991701  15.975472
H  -1.135476  -2.717433  15.375179
C  -1.895387  -3.633043  17.177500
H  -2.559052  -4.497734  17.289083
H  -1.170629  -3.697790  17.992128
C  -2.711370  -2.351213  17.356738
H  -3.164727  -2.348644  18.351579
H  -2.031789  -1.492279  17.327710
C  -3.799643  -2.167825  16.301729
H  -4.359686  -1.244435  16.460723
H  -4.508222  -2.998472  16.324493
H  -3.369930  -2.124005  15.298040
C  15.377085   4.646750  19.845846
C  15.638025   4.887420  21.171990
C  16.743335   5.739988  21.494849
C  17.420856   6.175966  20.319756
C  18.542674   6.998242  20.391595
C  18.907414   7.414669  21.676158
C  18.202058   7.052167  22.845489
C  17.130678   6.144717  22.782201
C  18.769729   7.712947  23.984222
C  19.895395   8.488359  23.775580
C  16.444452   5.600542  24.002865
H  16.992598   5.837990  24.911361
H  16.337894   4.517826  23.928821
H  15.435296   6.006271  24.102082
O  19.314559   7.457950  19.381366
S  14.359124   4.093752  22.240472
S  16.590039   5.534794  18.791413
S  20.332652   8.491745  22.002612
S  18.209923   7.849118  25.739622
C  19.127970   6.924859  18.067031
H  19.081644   5.836167  18.120589
H  18.182207   7.290909  17.656270
C  20.286484   7.365129  17.197738
H  20.459125   8.432509  17.352286
H  21.194201   6.846737  17.518316
C  20.000775   7.098114  15.718080
H  20.908044   7.295453  15.140081
H  19.248969   7.813843  15.372948
C  19.502953   5.683255  15.413839
H  19.325971   5.598490  14.336388
H  18.529381   5.521488  15.892388
C  20.474308   4.586116  15.835713
H  20.669533   4.659045  16.909257
H  21.434219   4.744015  15.335795
C  19.938832   3.196012  15.514898
H  20.637256   2.411642  15.808847
H  19.742135   3.092109  14.445343
H  18.994290   3.022640  16.034361
C  21.620638   9.909755  25.106507
C  20.455645   9.142562  24.925642
C  19.627209   8.917109  26.070391
C  19.872524   9.480483  27.306085
C  21.046414  10.224503  27.483943
C  21.940967  10.399033  26.394350
C  23.150481  11.084501  26.639563
C  23.446832  11.592810  27.893487
H  24.386616  12.115084  28.016952
C  22.537909  11.456606  28.945987
H  22.739708  11.880731  29.918794
C  21.346378  10.784657  28.739589
C  22.489244  10.300718  23.969001
C  24.093969  11.341809  25.533142
C  20.354189  10.699831  29.842345
C  18.899812   9.329396  28.400358
N  23.630657  11.051685  24.252259
N  19.152842  10.039988  29.569680
O  22.216790  10.022529  22.813250
O  25.183851  11.845996  25.716523
O  20.568944  11.201235  30.925747
O  17.898729   8.646228  28.268257
C  24.268839  11.743775  23.101404
H  23.621544  11.506120  22.258201
C  24.224041  13.256067  23.325311
H  24.484967  13.740565  22.381457
H  24.983992  13.539885  24.055932
C  22.854955  13.750421  23.781685
H  22.583474  13.262939  24.723987
H  22.095377  13.443084  23.055121
C  22.785195  15.261340  23.992063
H  22.874852  15.785072  23.035999
H  21.789545  15.494390  24.374224
C  23.821560  15.802396  24.974297
H  24.832288  15.578853  24.620323
H  23.763018  16.894154  24.988808
C  23.655301  15.279471  26.397699
H  23.869243  14.206303  26.427651
H  22.609219  15.401937  26.704202
C  24.573159  16.013661  27.373501
H  24.533508  15.583498  28.376156
H  24.291093  17.069124  27.452274
H  25.608747  15.972275  27.030809
C  25.662891  11.203271  22.792025
H  25.596493  10.112957  22.723732
H  26.345005  11.437950  23.610626
C  26.208116  11.758036  21.481980
H  26.301941  12.846761  21.547893
H  25.493573  11.554713  20.675795
C  27.566473  11.183940  21.103379
H  28.291673  11.422970  21.889690
H  27.504690  10.092096  21.058294
C  28.065430  11.731946  19.769836
H  27.396261  11.392227  18.970872
H  27.989221  12.825668  19.786876
C  29.501906  11.333543  19.432995
H  29.804602  11.841961  18.514113
H  30.168116  11.697767  20.222031
C  29.692551   9.828811  19.262856
H  30.713780   9.594304  18.959250
H  29.016330   9.436328  18.500806
H  29.492906   9.295070  20.192670
C  18.082070  10.149920  30.591990
H  18.488773  10.841163  31.326630
C  16.827931  10.786342  29.994821
H  16.161969  11.013450  30.831499
H  16.309616  10.068217  29.357342
C  17.103451  12.065764  29.209218
H  17.605762  11.817009  28.268130
H  17.801600  12.701920  29.768856
C  15.830896  12.848886  28.912802
H  15.106891  12.193131  28.417371
H  15.371117  13.147941  29.861877
C  16.053753  14.091517  28.059070
H  16.877349  14.683853  28.463552
H  16.369852  13.801054  27.050005
C  14.806919  14.963572  27.977034
H  13.984293  14.386029  27.544252
H  14.497114  15.228719  28.993353
C  15.035373  16.236754  27.168387
H  14.159280  16.887567  27.183788
H  15.260416  16.000030  26.126626
H  15.885997  16.794046  27.566584
C  17.820160   8.818481  31.285738
H  17.408327   8.104978  30.569876
H  17.051638   8.992974  32.043846
C  19.060762   8.234222  31.949119
H  19.488277   8.965089  32.642227
H  19.828290   8.045300  31.191615
C  18.770357   6.937851  32.694254
H  17.999503   7.122051  33.449362
H  18.350672   6.205913  31.995322
C  20.014249   6.352612  33.353941
H  20.785889   6.220316  32.588842
H  20.415604   7.077458  34.071679
C  19.776304   5.017948  34.060020
H  19.355831   4.303753  33.344662
H  20.739658   4.608643  34.374647
C  18.857162   5.123660  35.274359
H  18.759913   4.160599  35.777468
H  17.855867   5.450723  34.991347
H  19.250995   5.841676  35.996316

3Dmol.js failed to load for some reason. Please check your browser console for error messages.

[23]ITA¶

UAIQM (gas phase)¶

In [40]:
print_summary(ml.molecule.load('23ITA/opt_freq/uaiqm/23ITA.json', format='json'))

Total energy: -8300.0535580122178 Hartree
ZPE:           2.1388300 Hartree
H:            -8297.7483090 Hartree
G:            -8298.1431700 Hartree

Number of imaginary frequencies: 0

XYZ coordinates in Angstrom

           X         Y         Z
C  13.451573 -2.126277 -0.323418
C  14.636865 -2.846589 -0.347264
C  15.805326 -2.098113 -0.358870
C  15.815694 -0.677895 -0.384008
C  14.610846  0.047199 -0.388006
C  13.426548 -0.709755 -0.345234
C  -9.734728 -0.680450  0.087780
C  -9.725692  0.743788  0.074462
C  -8.574731  1.498705  0.160154
C  -7.327700  0.860142  0.288310
C  -7.302060 -0.567899  0.290796
C  -8.490131 -1.325887  0.173305
C  -6.139947  1.618335  0.408184
C  -4.895588  0.973310  0.499105
C  -4.903539 -0.451470  0.503806
C  -6.054169 -1.206347  0.413977
C  -5.943685 -2.667263  0.450191
N  -7.131683 -3.364417  0.300247
C  -8.393792 -2.798424  0.116018
C  -8.684458  2.959389  0.113350
N  -7.496994  3.657095  0.263576
C  -6.235723  3.090898  0.455108
O  -9.345075 -3.528519 -0.079762
O  -4.878703 -3.241445  0.586762
O  -9.748847  3.532469 -0.033583
O  -5.283946  3.822379  0.642305
C  -7.056231 -4.818978  0.293374
C  -7.570173  5.111752  0.259514
C -15.823341 -0.678170 -0.161384
C -14.620281  0.049442 -0.135008
C -13.436006 -0.704725 -0.057636
C -13.460324 -2.120029  0.004177
C -14.645115 -2.841552  0.000654
C -15.812249 -2.097180 -0.098303
C  24.409080 -0.436168 -0.404338
C  24.360168  0.959540 -0.442636
C  23.133795  1.598430 -0.450787
C  21.933539  0.864075 -0.421208
C  21.971562 -0.556404 -0.380049
C  23.239259 -1.175716 -0.373298
C  20.695182  1.525012 -0.432499
C  19.538120  0.773909 -0.408125
C  19.530866 -0.656336 -0.366113
C  20.774301 -1.311924 -0.346931
C  20.878741 -2.787522 -0.285200
N  22.151894 -3.345601 -0.301341
C  23.353779 -2.648386 -0.334382
C  23.103314  3.080445 -0.491842
N  21.840760  3.673641 -0.499364
C  20.632032  2.994189 -0.472635
O  24.426673 -3.218354 -0.330174
O  19.912635 -3.527521 -0.219205
O  24.118202  3.746066 -0.517260
O  19.573842  3.601381 -0.482253
C -19.540938  0.762732 -0.423308
C -19.532197 -0.667416 -0.379901
C -20.773032 -1.326371 -0.427617
C -21.969879 -0.573582 -0.505816
C -21.933411  0.846920 -0.547206
C -20.697215  1.510765 -0.506869
C -23.235546 -1.195763 -0.545957
C -24.404924 -0.458981 -0.623911
C -24.357391  0.936686 -0.665925
C -23.133067  1.578412 -0.627766
C -23.104124  3.060348 -0.673153
N -21.843597  3.656423 -0.630853
C -20.635621  2.979931 -0.550088
C -20.874586 -2.803234 -0.405485
N -22.146830 -3.363017 -0.427619
C -23.348371 -2.668475 -0.503560
O -19.579268  3.589506 -0.517370
O -24.118498  3.723491 -0.743544
O -19.906572 -3.542940 -0.371337
O -24.419584 -3.240776 -0.533814
S -17.468471 -2.840905 -0.181742
C -18.184539 -1.153076 -0.286510
C -17.175038 -0.207768 -0.257592
C -12.084815 -0.230284 -0.033221
C -11.077260 -1.174149  0.025082
S -11.798560 -2.870794  0.052222
S -17.890389  1.492552 -0.355882
S -11.372890  1.480611 -0.049173
C   4.896874  0.947397  0.403370
C   4.908161 -0.477131  0.402534
C   6.058992 -1.229492  0.285126
C   7.301769 -0.586338  0.135645
C   7.324248  0.841771  0.141689
C   6.137356  1.596549  0.291102
C   8.488804 -1.340141 -0.015107
C   9.729284 -0.691410 -0.128118
C   9.717900  0.732725 -0.124697
C   8.567401  1.484014 -0.006251
C   8.674188  2.945146 -0.039467
N   7.488261  3.638968  0.137610
C   6.231833  3.069052  0.346475
C   5.955097 -2.691388  0.321339
N   7.142155 -3.383765  0.140143
C   8.396876 -2.812543 -0.071259
O   5.282734  3.798103  0.555688
O   9.734948  3.521802 -0.197861
O   4.897348 -3.271361  0.485286
O   9.347588 -3.539065 -0.283049
C   7.558897  5.093741  0.145264
C   7.072944 -4.838595  0.133135
C  -1.195095  1.000513  0.636790
C  -0.008006  0.246384  0.656971
C   1.194112  0.973373  0.614793
C   1.180209  2.393367  0.584046
C   0.010866  3.139698  0.597666
C  -1.173037  2.416639  0.604765
S  -2.835705  3.165749  0.567157
C  -3.554476  1.467891  0.571449
C  -2.545421  0.524860  0.621873
C   2.546929  0.496078  0.572669
C   3.555271  1.438944  0.504710
S   2.843294  3.136721  0.517816
S  -3.255259 -1.187101  0.620705
S   3.266588 -1.207189  0.551015
S  11.361411  1.473296 -0.273168
C  12.075479 -0.236851 -0.297898
C  11.070046 -1.182329 -0.231985
S  11.791468 -2.878815 -0.254245
C  17.169360 -0.203374 -0.389375
C  18.181380 -1.146043 -0.357589
S  17.465160 -2.836450 -0.320922
S  17.884468  1.499420 -0.428421
C  -8.038176  5.767019  1.402379
C  -8.117011  7.160788  1.372308
C  -7.728916  7.872694  0.243827
C  -7.251918  7.197623 -0.873408
C  -7.165238  5.804129 -0.885922
C   8.043644  5.739593  1.286445
C   8.120187  7.133669  1.267397
C   7.713751  7.854775  0.151263
C   7.220327  7.188860 -0.964331
C   7.135258  5.795403 -0.987622
C   6.584502 -5.485201 -1.006087
C   6.509099 -6.879329 -0.986287
C   6.920302 -7.599882  0.128456
C   7.417258 -6.933106  1.241949
C   7.501126 -5.539562  1.264755
C  -6.599967 -5.465293 -0.859241
C  -6.519193 -6.859080 -0.840278
C  -6.893996 -7.579491  0.287417
C  -7.358353 -6.912990  1.415025
C  -7.445987 -5.519641  1.438921
C  -6.635531  5.084036 -2.112321
C  -8.444581  5.005011  2.649685
C  -7.620543  5.445673  3.862133
C  -9.945765  5.141333  2.918401
C  -7.474580  5.401912 -3.352348
C  -5.156962  5.407943 -2.347746
C  -7.961702 -4.808302  2.676104
C  -6.206351 -4.692812 -2.104281
C  -9.440617 -5.125550  2.918094
C  -7.115901 -5.142924  3.907074
C  -4.706668 -4.821249 -2.384892
C  -7.037519 -5.127658 -3.313928
C   6.587287  5.085069 -2.211634
C   5.105039  5.409663 -2.421419
C   7.406898  5.413939 -3.461734
C   8.470355  4.967023  2.520396
C   9.975490  5.102549  2.766483
C   7.665115  5.396011  3.749537
C   6.152323 -4.713479 -2.238718
C   8.052371 -4.828531  2.486904
C   7.237824 -5.158936  3.739894
C   9.535956 -5.150630  2.691261
C   6.949701 -5.145496 -3.471949
C   4.645527 -4.846503 -2.476228
C  14.541762  1.547347 -0.423876
O  14.658763 -4.210259 -0.380829
O -14.667021 -4.200978  0.112657
C -14.552590  1.549085 -0.189417
O   0.027510  4.504112  0.625630
C  -0.070700 -1.253594  0.708795
H  25.351978 -0.965272 -0.398278
H  25.261997  1.555491 -0.466545
H -25.346321 -0.990107 -0.650888
H -25.258846  1.530492 -0.727523
H  -8.482788  7.686709  2.244843
H  -7.793811  8.952913  0.236499
H  -6.940836  7.752681 -1.749171
H   8.498734  7.652520  2.138722
H   7.777180  8.935103  0.152366
H   6.895014  7.751076 -1.830297
H   6.127445 -7.398714 -1.855937
H   6.857663 -8.680262  0.127946
H   7.746116 -7.494778  2.106919
H  -6.161969 -7.378343 -1.720367
H  -6.827935 -8.659674  0.286184
H  -7.658704 -7.474529  2.290294
H  -6.708942  4.010036 -1.933338
H  -8.237199  3.946623  2.481942
H  -7.879261  4.844499  4.735221
H  -6.552726  5.328823  3.666669
H  -7.807553  6.491881  4.107806
H -10.225229  4.564390  3.801832
H -10.520550  4.778084  2.065192
H -10.214498  6.184129  3.097205
H  -7.119018  4.827457 -4.209244
H  -8.524543  5.155475 -3.183220
H  -7.412708  6.460178 -3.609459
H  -4.782821  4.851559 -3.209113
H  -4.556601  5.143284 -1.475440
H  -5.021535  6.472577 -2.548085
H  -7.882385 -3.733094  2.506821
H  -6.416854 -3.636543 -1.927094
H  -9.806939 -4.574576  3.785974
H -10.044931 -4.849800  2.052409
H  -9.581379 -6.190864  3.110254
H  -7.462167 -4.573868  4.771248
H  -6.065505 -4.901547  3.733033
H  -7.183050 -6.202868  4.155649
H  -4.435359 -4.236408 -3.265724
H  -4.127309 -4.462730 -1.532823
H  -4.435495 -5.861685 -2.573512
H  -6.787595 -4.519112 -4.184534
H  -8.104252 -5.016165 -3.109361
H  -6.848450 -6.171323 -3.568671
H   6.664164  4.009689 -2.042718
H   4.718020  4.860203 -3.281518
H   4.518455  5.137216 -1.542144
H   4.965670  6.475818 -2.610649
H   7.038427  4.846532 -4.317852
H   8.459463  5.166658 -3.310986
H   7.340604  6.474320 -3.708863
H   8.261276  3.909954  2.346465
H  10.269551  4.518079  3.640200
H  10.536950  4.747606  1.900996
H  10.246004  6.144010  2.950278
H   7.938036  4.787403  4.613118
H   6.594475  5.279760  3.569804
H   7.854970  6.440203  4.001513
H   6.364496 -3.656595 -2.067444
H   7.973011 -3.753250  2.318529
H   7.608338 -4.590877  4.594690
H   6.184312 -4.913469  3.592883
H   7.306863 -6.219190  3.986795
H   9.925095 -4.600819  3.550180
H  10.118908 -4.876819  1.809972
H   9.677792 -6.216609  2.879655
H   6.673412 -4.536894 -4.334470
H   8.021601 -5.031709 -3.298295
H   6.755868 -6.189377 -3.722116
H   4.347816 -4.263312 -3.349554
H   4.089346 -4.488474 -1.608616
H   4.372111 -5.887891 -2.656214
H  15.525911  2.002244 -0.495149
H  13.943299  1.875127 -1.274660
H  14.048221  1.923032  0.473473
H -15.537944  2.003149 -0.248125
H -14.043681  1.933724  0.695323
H -13.969102  1.868599 -1.053795
H  -0.657672 -1.574755  1.569990
H  -0.572491 -1.641194 -0.178846
H   0.916461 -1.703314  0.773847
C  21.752405  5.137052 -0.539507
H  21.205199  5.438142 -1.429676
H  21.215844  5.487249  0.339090
H  22.761313  5.532429 -0.556611
C  22.204612 -4.811254 -0.252276
H  21.634332 -5.218590 -1.083172
H  23.244938 -5.106340 -0.318426
H  21.767239 -5.158496  0.680930
C  14.656621 -4.794169  0.926372
H  14.681601 -5.868601  0.776270
H  15.539048 -4.474981  1.484017
H  13.748903 -4.515582  1.465696
C -14.618793 -4.858707 -1.158862
H -15.484310 -4.578897 -1.762253
H -13.695851 -4.603766 -1.682885
H -14.642612 -5.922876 -0.947796
C   0.005873  5.084093 -0.682350
H   0.885956  4.773674 -1.249345
H  -0.904130  4.794404 -1.211900
H   0.021306  6.159245 -0.535975
C -21.756832  5.119888 -0.672593
H -21.260352  5.474677  0.227476
H -21.171552  5.418938 -1.538895
H -22.764888  5.512779 -0.735601
C -22.197449 -4.829118 -0.391441
H -21.709000 -5.230456 -1.276373
H -21.674480 -5.184244  0.492811
H -23.239986 -5.122684 -0.365633

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M06-2X-D3/def2-SVP (chloroform, IEFPCM implicit solvent model)¶

In [41]:
print_summary(ml.molecule.load('23ITA/opt_freq/m06-2x-d3_def2svp/P3.log', format='gaussian'))

Total energy: -12185.0341828000001 Hartree
ZPE:           2.1691240 Hartree
H:            -12182.7023100 Hartree
G:            -12183.0911140 Hartree

Number of imaginary frequencies: 0

XYZ coordinates in Angstrom

           X         Y         Z
C -12.651848 -1.319318  1.323080
C -13.819821 -2.032147  1.575132
C -14.994230 -1.295803  1.688469
C -15.022146  0.124862  1.566474
C -13.840550  0.847771  1.317675
C -12.655610  0.096193  1.196387
C  10.212618  0.035854 -1.431552
C  10.219277  1.475419 -1.572130
C   9.049424  2.212109 -1.661870
C   7.791446  1.560224 -1.639442
C   7.762186  0.144261 -1.484603
C   8.965545 -0.601817 -1.367086
C   6.588285  2.305557 -1.762756
C   5.340989  1.668883 -1.696379
C   5.334070  0.230933 -1.541166
C   6.503729 -0.506121 -1.452521
C   6.419378 -1.978212 -1.318204
N   7.620492 -2.657458 -1.165580
C   8.883109 -2.065351 -1.134733
C   9.132056  3.685767 -1.781396
N   7.931404  4.363732 -1.945637
C   6.670964  3.768273 -1.998914
O   9.857029 -2.750843 -0.922971
O   5.361835 -2.569160 -1.322486
O  10.188035  4.278899 -1.756259
O   5.698737  4.450445 -2.228262
C   7.557851 -4.089289 -0.990814
C   7.992503  5.796685 -2.111467
C  16.269050  0.125127 -1.762117
C  15.075363  0.863135 -1.655336
C  13.883387  0.120162 -1.563061
C  13.901308 -1.302615 -1.519152
C  15.086526 -2.027608 -1.587058
C  16.263919 -1.297785 -1.719104
C -23.489130  0.257159  2.826725
C -23.457193  1.660321  2.696725
C -22.260421  2.301042  2.458966
C -21.056675  1.560726  2.343184
C -21.079971  0.148152  2.473219
C -22.329897 -0.481534  2.717985
C -19.835618  2.220248  2.099577
C -18.670608  1.478506  1.990465
C -18.661550  0.035911  2.119264
C -19.886226 -0.606759  2.360870
C -19.974524 -2.084031  2.504238
N -21.219873 -2.655011  2.747526
C -22.419588 -1.959482  2.863986
C -22.252134  3.785986  2.326108
N -21.012240  4.380211  2.085712
C -19.808403  3.698179  1.963784
O -23.468093 -2.525053  3.071151
O -19.005785 -2.806354  2.417006
O -23.262113  4.443110  2.420730
O -18.778523  4.302891  1.753652
C  19.890478  1.500099 -2.275521
C  19.920579  0.054041 -2.189011
C  21.165674 -0.583138 -2.308541
C  22.342258  0.179094 -2.511939
C  22.281639  1.594346 -2.591554
C  21.039976  2.249027 -2.468421
C  23.611457 -0.445985 -2.642080
C  24.754246  0.299830 -2.839841
C  24.685740  1.705715 -2.916071
C  23.469345  2.341961 -2.793708
C  23.422813  3.829898 -2.876806
N  22.164145  4.419108 -2.747060
C  20.974489  3.729859 -2.550090
C  21.292979 -2.061620 -2.220141
N  22.555672 -2.628947 -2.361052
C  23.739163 -1.926585 -2.568488
O  19.925978  4.330794 -2.450223
O  24.418643  4.493363 -3.046939
O  20.341621 -2.787452 -2.030048
O  24.804016 -2.488601 -2.679783
S  17.837132 -2.029781 -1.855756
C  18.572522 -0.440172 -1.989587
C  17.631513  0.568996 -1.925108
C  12.511119  0.558618 -1.506054
C  11.576089 -0.452985 -1.403985
S  12.331233 -2.039185 -1.369455
S  18.291138  2.172214 -2.113872
S  11.823996  2.156600 -1.628265
C  -4.334965  1.655141 -0.725745
C  -4.291659  0.218602 -0.563564
C  -5.415790 -0.519285 -0.230813
C  -6.655851  0.129438 -0.008682
C  -6.722835  1.543003 -0.173853
C  -5.572786  2.288745 -0.547648
C  -7.804779 -0.616187  0.367472
C  -9.041462  0.018205  0.553325
C  -9.086237  1.454810  0.386857
C  -7.963031  2.191677  0.047203
C  -8.076422  3.662766 -0.079102
N  -6.936278  4.340762 -0.489788
C  -5.708363  3.747529 -0.783940
C  -5.301792 -1.990372 -0.107198
N  -6.442750 -2.669314  0.298758
C  -7.670540 -2.076526  0.593721
O  -4.805098  4.427944 -1.213316
O  -9.109848  4.253655  0.145435
O  -4.267548 -2.580456 -0.330116
O  -8.575496 -2.760007  1.014639
C  -7.036890  5.770857 -0.661049
C  -6.343711 -4.100310  0.463372
C   1.672029  1.587219 -1.544026
C   0.483763  0.844335 -1.416183
C  -0.708837  1.583030 -1.306514
C  -0.707394  3.004928 -1.378502
C   0.465787  3.733659 -1.548521
C   1.652026  3.008948 -1.612393
S   3.219561  3.741709 -1.804403
C   3.977576  2.158014 -1.726040
C   3.043508  1.148128 -1.603377
C  -2.063631  1.139884 -1.092339
C  -3.006883  2.146749 -1.031214
S  -2.284928  3.732235 -1.261800
S   3.729678 -0.448595 -1.465537
S  -2.703155 -0.457465 -0.810965
S -10.673648  2.131682  0.641310
C -11.309851  0.534542  0.931388
C -10.365511 -0.472243  0.874510
S -11.079991 -2.050882  1.168990
C -16.389523  0.562080  1.732028
C -17.303970 -0.448397  1.959692
S -16.541361 -2.029249  1.996855
S -17.095076  2.156705  1.690773
C   8.397447  6.313965 -3.350785
C   8.456415  7.704637 -3.483372
C   8.112215  8.540203 -2.425109
C   7.705023  7.997481 -1.210000
C   7.641025  6.613019 -1.025920
C  -7.683813  6.268285 -1.801869
C  -7.775730  7.656642 -1.939889
C  -7.231932  8.509000 -0.983673
C  -6.587452  7.985765  0.133327
C  -6.480483  6.604424  0.320813
C  -5.700389 -4.603668  1.603595
C  -5.610034 -5.992747  1.735288
C  -6.151900 -6.840058  0.773511
C  -6.792770 -6.310963 -0.342811
C  -6.897993 -4.928653 -0.524071
C   7.180148 -4.598162  0.260468
C   7.118937 -5.987829  0.402047
C   7.434543 -6.830284 -0.659770
C   7.814287 -6.295687 -1.887288
C   7.879049 -4.912435 -2.080396
C   7.186907  6.047080  0.308651
C   8.763938  5.426406 -4.527621
C   7.858311  5.707513 -5.730792
C  10.245566  5.575807 -4.886912
C   8.074949  6.541440  1.454481
C   5.709922  6.368744  0.561994
C   8.301681 -4.354471 -3.428417
C   6.842500 -3.702185  1.439582
C   9.771303 -4.680520 -3.715672
C   7.384603 -4.852560 -4.549487
C   5.367193 -3.841114  1.828242
C   7.769481 -3.982129  2.626576
C  -5.765876  6.059814  1.545692
C  -4.269731  6.388541  1.493746
C  -6.409338  6.569424  2.838806
C  -8.272785  5.362150 -2.869202
C  -9.797059  5.503022 -2.928186
C  -7.626606  5.627343 -4.232627
C  -5.113646 -3.703082  2.676821
C  -7.608233 -4.377512 -1.748570
C  -6.962548 -4.883453 -3.042036
C  -9.105314 -4.702914 -1.702077
C  -5.764359 -3.973827  4.036995
C  -3.589717 -3.845856  2.739758
C -13.787777  2.343680  1.179393
O -13.820144 -3.384597  1.706265
O  15.092916 -3.385530 -1.541885
C  15.072833  2.366453 -1.644911
O   0.455399  5.089451 -1.634589
C   0.489941 -0.658868 -1.394697
H -24.425391 -0.268297  3.015111
H -24.366449  2.255551  2.781117
H  25.706445 -0.222129 -2.935098
H  25.581877  2.306585 -3.071209
H   8.773654  8.139129 -4.433568
H   8.159984  9.623111 -2.548858
H   7.431792  8.660705 -0.386788
H  -8.278596  8.075937 -2.813728
H  -7.309439  9.589785 -1.110863
H  -6.159081  8.662057  0.875845
H  -5.109829 -6.416658  2.608429
H  -6.075549 -7.921504  0.895696
H  -7.219464 -6.983337 -1.089830
H   6.822033 -6.416167  1.361567
H   7.385270 -7.912336 -0.529226
H   8.064653 -6.964237 -2.713441
H   7.288515  4.952634  0.271680
H   8.596929  4.378919 -4.237176
H   8.089789  5.014473 -6.552625
H   6.798930  5.588074 -5.462216
H   8.002522  6.732137 -6.105107
H  10.509219  4.899412 -5.713220
H  10.878863  5.337223 -4.021402
H  10.468078  6.604797 -5.208332
H   7.772065  6.070956  2.401153
H   9.131021  6.299459  1.268221
H   7.991408  7.631252  1.580760
H   5.376610  5.917787  1.508441
H   5.081832  5.981183 -0.252344
H   5.555401  7.456459  0.632053
H   8.203340 -3.259613 -3.394337
H   7.009983 -2.657173  1.140181
H  10.082232 -4.236862 -4.672931
H  10.420756 -4.288401 -2.920533
H   9.922525 -5.768924 -3.781947
H   7.665129 -4.387094 -5.505441
H   6.333869 -4.607547 -4.338488
H   7.463095 -5.943089 -4.672823
H   5.122823 -3.157977  2.654975
H   4.718563 -3.605276  0.973372
H   5.145616 -4.866834  2.160581
H   7.558100 -3.283437  3.449074
H   8.824082 -3.870298  2.336647
H   7.626752 -5.003860  3.009250
H  -5.867188  4.964720  1.545542
H  -3.751343  5.951883  2.360253
H  -3.815364  5.990975  0.575383
H  -4.109944  7.477513  1.516786
H  -5.920838  6.113759  3.712305
H  -7.480076  6.322441  2.871156
H  -6.307702  7.661160  2.930326
H  -8.045720  4.319396 -2.603181
H -10.216749  4.812800 -3.674720
H -10.244054  5.277830 -1.950128
H -10.084222  6.526205 -3.215051
H  -8.013594  4.921667 -4.982023
H  -6.534366  5.514321 -4.178861
H  -7.847765  6.645970 -4.585101
H  -5.338731 -2.658875  2.414856
H  -7.504371 -3.282661 -1.743732
H  -7.447317 -4.422668 -3.914917
H  -5.891034 -4.639377 -3.070346
H  -7.067004 -5.974486 -3.138601
H  -9.619631 -4.263742 -2.569688
H  -9.561959 -4.305731 -0.784643
H  -9.267426 -5.791487 -1.727544
H  -5.378943 -3.272099  4.790903
H  -6.856315 -3.859325  3.980333
H  -5.545474 -4.994348  4.385389
H  -3.171576 -3.159540  3.490756
H  -3.139534 -3.616563  1.764130
H  -3.304447 -4.870654  3.022694
H -14.755600  2.824629  1.345032
H -13.083571  2.774833  1.906801
H -13.444821  2.630966  0.173580
H  15.986052  2.763579 -1.184821
H  14.996536  2.780202 -2.663116
H  14.236369  2.760615 -1.054851
H   1.306689 -1.062438 -2.005833
H   0.603529 -1.051550 -0.371631
H  -0.436939 -1.068204 -1.814749
C -20.937763  5.832460  1.946789
H -20.269648  6.242471  2.713931
H -20.531830  6.088230  0.960525
H -21.945391  6.236204  2.061987
C -21.233456 -4.110018  2.880559
H -20.570802 -4.410977  3.700731
H -22.259970 -4.420980  3.082657
H -20.867967 -4.569775  1.954270
C -13.938450 -4.089610  0.474603
H -13.928237 -5.157643  0.716083
H -14.884164 -3.834110 -0.028094
H -13.093153 -3.855930 -0.191566
C  15.201568 -3.922689 -0.227217
H  16.142918 -3.602614  0.245968
H  14.350446 -3.603217  0.394075
H  15.193282 -5.013201 -0.326247
C   0.572100  5.755053 -0.381020
H  -0.268813  5.490903  0.279295
H   1.522173  5.493626  0.110820
H   0.550981  6.830181 -0.587672
C  22.051986  5.873763 -2.820211
H  21.389683  6.151261 -3.649226
H  21.620233  6.257669 -1.887908
H  23.051688  6.283563 -2.975885
C  22.607692 -4.086433 -2.271886
H  22.236065 -4.410531 -1.292227
H  21.968400 -4.525977 -3.046859
H  23.645150 -4.396426 -2.409258

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