Entry: 5074ea8b-39a5-42b0-91a1-d441715bf3c8
Entry type: ORCA
Authors: A.A. Alves Jr
Contact: aalvesju@gmail.com
Description: Some molecules calculated using ORCA. Data kindly shared by Felipe Crastro.
Keywords: ORCA 5, molecule
Dataset: ORCA molecule - Example dataset
Upload date: 2026-03-10T00:05:22 UTC
Files: orca.out, orca.xyz, midb.xyz, midb.pdb
Published: True
User: aalvesju
Referenced in collections:
Elements (elements): H, C, O
Number of elements (number_of_elements): 3
Formula (formula): C11H78O3

  • SMILES : [H]Oc1c([H])c([H])c([H])c([H])c1C(=O)OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
  • Reduced SMILES : CC(C)COC(=O)c1ccccc1O
  • Kekulized SMILES : [H]OC1=C([H])C([H])=C([H])C([H])=C1C(=O)OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
  • InChI : InChI=1S/C11H14O3/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8,12H,7H2,1-2H3

  • Charge : 0
  • Enthalpy ( hartree/particle): -652.20533427
  • Entropy : 0.00017965691765889656
  • Energy
    • Alpha
      • Homo ( eV): -6.1819913011992
      • Gap ( eV): 4.78449619918635
    • Beta
      • Homo ( eV): -6.1819913011992
      • Gap ( eV): 4.78449619918635
    • Total ( eV): -17754.13554554749
    • Free energy ( hartree/particle): -652.25889898
  • Orbitals
    • Homos ( array[1])
      1. 51
    • Energies ( eV, array[1, 266])
      1. [-522.0533882252205, -521.0812070715391, -520.6662606609116, -280.96546915429957, -279.14614316124164, -278.8316611842187, -277.56584197446284, -277.56442698244024, -277.56121603900436, -277.54369190703216, -277.2261622548837, -277.215985196875, -277.19620251994365, -277.07973779192963, -30.1085267935034, -28.54890625936265, -27.49070991753825, -23.10984019279855, -22.106556426005053, -20.801879358397752, -19.9875242380064, -19.19874781956205, -18.59933542968065, -17.407667244185998, -16.36141670039855, -16.08576536984205, -15.47563169425095, -14.72209401944635, -14.07903456794475, -13.666101799811, -13.27085643195975, -12.982497384584901, -12.5710612426289, -12.34376454330625, -12.02495595606045, -11.74380792572385, -11.5152050799188, -11.0350329793265, -10.65121639319625, -10.57371836857385, -10.4615802507828, -10.4370355814677, -10.13403680893595, -9.55247508764735, -9.451412003571651, -9.338974560545049, -9.26392556057715, -9.10381377094295, -8.51648323602375, -7.84305587880635, -7.18840437727345, -6.1819913011992, -1.39749510201285, 0.037089117823150004, 1.2610844287572, 1.32146649218315, 1.8012848447698002, 2.2850216368036502, 2.41596282166425, 2.5632036261698, 2.93999967495715, 3.20335145947105, 3.4831933433252504, 3.64880183273955, 3.7922330433381006, 3.9470386128875505, 4.02682239385415, 4.307126871254201, 4.587186446188801, 4.7413661538821, 5.17791840423925, 5.71430922634485, 5.8474001106244, 6.2152436137303, 6.4954664569752, 7.129246826174749, 7.27363043525005, 7.50438298047405, 8.1005572155345, 8.868598558570751, 9.04405756937315, 9.70948477938585, 10.1649217309677, 10.59858957450955, 10.80795397108425, 11.0649110801114, 11.1184630858898, 11.4335709247688, 11.932328401350249, 12.18642831494715, 12.4362016183211, 12.5897282527732, 12.986062076026451, 13.3304765766043, 13.400464258952901, 13.7156809433721, 14.2879907937437, 14.381815649396101, 14.62679974900125, 15.218810642149052, 15.3415067773395, 15.6125865952076, 16.046608186755098, 16.2114003346179, 16.6159247847712, 16.79973769078395, 16.87424246305085, 17.0514702138815, 17.1766970078816, 17.3203186981755, 17.85450539809205, 17.9068328915432, 18.0875709110453, 18.0984010422952, 18.2653156781919, 18.49190488150325, 18.605757316552452, 18.90470159271175, 18.9672605669417, 19.1195354776815, 19.30231435106235, 19.35162138077295, 19.640687924159103, 19.6960903041209, 19.94379554223105, 20.492594755919452, 20.7811170716046, 20.89842535255515, 21.427033718536453, 21.7645365273116, 22.35983999805045, 23.10216658221445, 25.0342565549196, 25.35668425637705, 26.81973158497535, 26.97026496707195, 27.594031546573103, 27.841437459447697, 28.31717410427685, 28.6477652212493, 29.045133077134448, 29.78550044157485, 29.8796790452329, 30.78040310177295, 31.834599369995, 32.18472826143335, 32.660818654268155, 32.74979988338165, 33.23672040746635, 33.64080947545885, 33.8722423053091, 34.1958400963237, 34.842192125416354, 35.29966993087695, 35.4639994851939, 35.69412616856175, 36.32107648011375, 36.6043197870992, 38.00932523138585, 38.74386935942555, 39.628538698786095, 40.6613196069738, 41.5626151025999, 41.638562078274454, 41.8412596855119, 42.3821131747657, 42.83014862961395, 43.187679017785904, 43.79582626226835, 44.43752514451745, 44.8909484536056, 45.27373100710395, 45.954423804129696, 46.059078791032, 46.42079973250165, 46.826575906367246, 47.16252766619455, 47.274801840910854, 47.37292609540115, 47.54419455290585, 47.877615653923506, 48.32418169397905, 48.58541099045905, 48.769332742012004, 48.99499675823165, 49.09165159792925, 49.2595186323027, 49.3393568360394, 49.7796370461484, 50.0159951366927, 50.2070734825138, 50.6734221995007, 51.364972339161405, 51.7366254361743, 52.14438804114855, 52.65906417798425, 52.93406243529955, 52.98424022933175, 53.45739179258115, 53.701668396175, 53.79922121157925, 54.0347901719571, 54.3950689100191, 55.73950181118445, 56.30119922138655, 56.72654038110309, 57.40309704760126, 58.212200370677955, 58.85308291137555, 59.43660385238775, 59.795086639036455, 59.947171070080906, 60.8934741965797, 61.46232820104995, 61.549078096589355, 61.92024138867135, 62.42533911796945, 62.58871627380965, 62.939389392949, 63.491181858992896, 63.57246226613725, 64.67708123085696, 65.39208758443075, 65.60088054191941, 66.8524954086792, 67.79082559935836, 68.34479497620624, 68.70387641332606, 69.6623974517123, 70.16681489638415, 70.7078044425632, 70.88693699034735, 71.05202846344571, 71.48417246942475, 71.62727714340271, 72.86427949639065, 73.3877993333676, 74.07622016374755, 75.12002168288049, 76.6683494922255, 76.79001159478405, 76.90848996529175, 77.34743681753329, 78.03912301411924, 78.47543036201095, 78.92474475195655, 79.36230382356055, 79.96117198574095, 80.32705626912325, 80.37903001456876, 81.05392678657884, 81.62280800243416, 82.8346126128658, 83.09279423422021, 83.2507835358205, 83.70023398269136, 85.36078154398254, 86.55808248618254, 86.7446165307003, 89.95629467399665, 92.92745138483605, 93.98412388909766, 96.20734847045276, 99.04995859831595, 101.13840518951841, 104.5552843874768]
    • Molecular orbital symmetry ( array[1, 266])
      1. ['A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A']
    • Basis number : 266
    • Mo number : 266
  • Multiplicity : 1
  • Pressure ( atm): 1.0
  • Temperature ( kelvin): 298.15
  • Energies
    • Zero-point correction ( hartree/particle): 0.2327475
  • Partial charges
    • Mulliken
      1. 0.02277
      2. -0.108651
      3. 0.029771
      4. 0.244986
      5. -0.302942
      6. 0.243908
      7. -0.298781
      8. -0.079273
      9. 0.01869
      10. 0.016803
      11. 0.043021
      12. -0.036166
      13. 0.137409
      14. -0.174424
      15. 0.01016
      16. 0.0152
      17. 0.012537
      18. 0.005334
      19. 0.003541
      20. 0.021814
      21. 0.011442
      22. 0.015957
      23. 0.011627
      24. -0.01093
      25. -0.01899
      26. -0.008725
      27. -0.01818
      28. 0.192092
    • Lowdin
      1. -0.046047
      2. -0.047733
      3. -0.049448
      4. 0.102443
      5. -0.080298
      6. 0.108952
      7. -0.196872
      8. -0.12774
      9. 0.009985
      10. -0.056491
      11. 0.004712
      12. -0.055107
      13. 0.08134
      14. -0.037389
      15. 0.022507
      16. 0.026546
      17. 0.023377
      18. 0.025071
      19. 0.021241
      20. 0.024077
      21. 0.02402
      22. 0.019575
      23. 0.01841
      24. 0.030984
      25. 0.026919
      26. 0.030848
      27. 0.033709
      28. 0.062409
  • Total dipole moment ( a.u., array[2, 3])
    1. [0.0, 0.0, 0.0]
    2. [1.9959824794944, -0.6038426518611001, -1.8310485666297]
  • Number of atoms : 28

  • Coords
    • 3d ( angstroms, array[12, 28, 3])
      1. 11.577189
      2. 6.60593
      3. 8.260007
      4. 10.287174
      5. 6.897475
      6. 7.482128
      7. 10.469092
      8. 8.058852
      9. 6.497289
      10. 9.148374
      11. 7.15439
      12. 8.464236
      13. 7.91576
      14. 7.273754
      15. 7.729884
      16. 6.809748
      17. 7.546884
      18. 8.428685
      19. 6.834123
      20. 7.695478
      21. 9.648327
      22. 5.581249
      23. 7.653306
      24. 7.621262
      25. 5.580309
      26. 7.464607
      27. 6.223384
      28. 4.407418
      29. 7.573924
      30. 5.488294
      31. 3.205714
      32. 7.876878
      33. 6.15348
      34. 3.177721
      35. 8.066353
      36. 7.529355
      37. 4.36
      38. 7.95743
      39. 8.28833
      40. 4.288618
      41. 8.144645
      42. 9.607558
      43. 11.876122
      44. 7.472658
      45. 8.874707
      46. 12.408302
      47. 6.387675
      48. 7.571047
      49. 11.463118
      50. 5.740394
      51. 8.93308
      52. 10.017507
      53. 5.992639
      54. 6.906581
      55. 10.765738
      56. 8.981301
      57. 7.02661
      58. 9.53891
      59. 8.269585
      60. 5.948357
      61. 11.255229
      62. 7.829619
      63. 5.760011
      64. 9.047902
      65. 6.331797
      66. 9.191081
      67. 9.312525
      68. 8.080731
      69. 9.040868
      70. 6.524728
      71. 7.227825
      72. 5.730981
      73. 4.417968
      74. 7.425702
      75. 4.406257
      76. 2.276523
      77. 7.964932
      78. 5.583199
      79. 2.251043
      80. 8.300977
      81. 8.057175
      82. 5.202893
      83. 8.026258
      84. 9.968826
  • Mass ( daltons, array[28])
    1. 12.011
    2. 12.011
    3. 12.011
    4. 12.011
    5. 15.999
    6. 12.011
    7. 15.999
    8. 12.011
    9. 12.011
    10. 12.011
    11. 12.011
    12. 12.011
    13. 12.011
    14. 15.999
    15. 1.008
    16. 1.008
    17. 1.008
    18. 1.008
    19. 1.008
    20. 1.008
    21. 1.008
    22. 1.008
    23. 1.008
    24. 1.008
    25. 1.008
    26. 1.008
    27. 1.008
    28. 1.008
  • Elements
    • Number ( array[28])
      1. 6
      2. 6
      3. 6
      4. 6
      5. 8
      6. 6
      7. 8
      8. 6
      9. 6
      10. 6
      11. 6
      12. 6
      13. 6
      14. 8
      15. 1
      16. 1
      17. 1
      18. 1
      19. 1
      20. 1
      21. 1
      22. 1
      23. 1
      24. 1
      25. 1
      26. 1
      27. 1
      28. 1
    • Atom count : 28
    • Heavy atom count : 14
  • Core electrons ( array[28])
    1. 0
    2. 0
    3. 0
    4. 0
    5. 0
    6. 0
    7. 0
    8. 0
    9. 0
    10. 0
    11. 0
    12. 0
    13. 0
    14. 0
    15. 0
    16. 0
    17. 0
    18. 0
    19. 0
    20. 0
    21. 0
    22. 0
    23. 0
    24. 0
    25. 0
    26. 0
    27. 0
    28. 0

  • Done : True
  • Scf
    • Targets ( array[12, 3])
      1. [1e-08, 1e-07, 5e-09]
      2. [1e-08, 1e-07, 5e-09]
      3. [1e-08, 1e-07, 5e-09]
      4. [1e-08, 1e-07, 5e-09]
      5. [1e-08, 1e-07, 5e-09]
      6. [1e-08, 1e-07, 5e-09]
      7. [1e-08, 1e-07, 5e-09]
      8. [1e-08, 1e-07, 5e-09]
      9. [1e-08, 1e-07, 5e-09]
      10. [1e-08, 1e-07, 5e-09]
      11. [1e-08, 1e-07, 5e-09]
      12. [1e-08, 1e-07, 5e-09]
    • Values ( list(12, [16, 13, 13, 11, 12, 10, 9, 9, 9, 9, 9, 7], 3))
      1. [[0.0, 0.09880753, 0.00225601], [-0.189904268807, 0.0561181, 0.00149414], [-0.07167557491, 0.06770802, 0.00246476], [-0.114668576467, 0.03524802, 0.00094155], [-0.024750953917, 0.01484054, 0.00032475], [-0.00168437499, 0.00591883, 0.00011142], [-0.000157674, 0.000286, 0.002314], [5.88456e-05, 0.000737, 0.001254], [2.9873e-06, 0.000653, 0.000894], [-5.2071e-06, 0.000131, 0.000288], [1.952e-07, 9.4e-05, 0.000246], [-3.077e-07, 4.7e-05, 4.8e-05], [2e-09, 3.3e-05, 3.2e-05], [-9.6e-09, 1e-05, 9e-06], [4.8e-09, 7e-06, 6e-06], [-8.3214e-09, 3.9968e-15, 3.8994e-17]]
      2. [[0.0, 0.02100715, 0.00037336], [-0.0030997923, 0.001369, 0.061768], [-0.0077218371, 0.005589, 0.013125], [0.0002224618, 0.005817, 0.011184], [-0.0004974218, 0.001555, 0.004089], [2.82981e-05, 0.000944, 0.002043], [-5.00811e-05, 0.00032, 0.000709], [6.626e-07, 0.000228, 0.00044], [-1.2362e-06, 4.8e-05, 6.1e-05], [9.7e-09, 3.5e-05, 3.8e-05], [-9.2e-09, 1e-05, 1e-05], [-3.1e-09, 6e-06, 7e-06], [3.4142e-09, 5.3291e-15, 7e-06]]
      3. [[0.0, 0.01847712, 0.00033561], [-0.0037881563, 0.001916, 0.053798], [-0.0096376309, 0.005787, 0.013379], [0.0001448709, 0.006132, 0.011771], [-0.0004221209, 0.001438, 0.00313], [7.9464e-06, 0.001656, 0.001457], [-2.48716e-05, 0.000782, 0.000587], [6.174e-07, 0.000396, 0.000396], [-1.3488e-06, 6.5e-05, 0.000112], [3.2e-09, 3.8e-05, 6.3e-05], [-3.9e-08, 2.5e-05, 2e-05], [-7.9e-09, 1.5e-05, 1.2e-05], [1.2094e-08, 2.6645e-15, 1.2e-05]]
      4. [[-652.4503776809, 0.002776, 0.010461], [-0.0009695457, 0.002127, 0.003586], [-7.09319e-05, 0.003626, 0.002833], [-4.369e-06, 0.001574, 0.001256], [-2.01296e-05, 0.000367, 0.000501], [6.336e-07, 0.000229, 0.000307], [-1.1844e-06, 9.1e-05, 0.000126], [7.06e-08, 5.7e-05, 9.5e-05], [-1.04e-07, 1.9e-05, 2.4e-05], [-1.7e-09, 1.3e-05, 1.4e-05], [3.2079e-09, 2.6645e-15, 1.4e-05]]
      5. [[0.0, 0.00504615, 7.97e-05], [-0.0005091108, 0.000755, 0.015399], [-0.0013817714, 0.001417, 0.002731], [-3.07595e-05, 0.002067, 0.001785], [-1.2506e-06, 0.000965, 0.000911], [-8.6401e-06, 0.000175, 0.000387], [2.872e-07, 0.000143, 0.000259], [-6.053e-07, 7.6e-05, 0.000142], [4.57e-08, 4.6e-05, 8.6e-05], [-7.7e-08, 1e-05, 1.6e-05], [-2.8e-09, 6e-06, 1.1e-05], [4.4353e-09, 3.5527e-15, 1.1e-05]]
      6. [[0.0, 0.00492602, 9.744e-05], [-0.0006197374, 0.000931, 0.015098], [-0.0017071936, 0.002001, 0.002838], [-5.20742e-05, 0.001378, 0.002657], [1.00236e-05, 0.000962, 0.001776], [-1.45219e-05, 0.00018, 0.000242], [1.721e-07, 0.000139, 0.000155], [-3.099e-07, 3.9e-05, 5.1e-05], [3.1e-09, 2.7e-05, 3.3e-05], [-7.7409e-09, 3.9968e-15, 3.3e-05]]
      7. [[-652.4504006954, 0.003005, 0.013307], [-0.0017134006, 0.002622, 0.004455], [-0.0001813222, 0.00171, 0.003467], [1.9535e-05, 0.00126, 0.002456], [-2.77885e-05, 0.000322, 0.000357], [3.742e-07, 0.00025, 0.000256], [-5.664e-07, 4.6e-05, 7.9e-05], [5.5e-09, 2.5e-05, 4.9e-05], [-1.1629e-08, 2.2204e-15, 4.9e-05]]
      8. [[-652.4518255195, 0.001602, 0.006037], [-0.0005074488, 0.000904, 0.002033], [-5.18277e-05, 0.001394, 0.002396], [9.2902e-06, 0.000959, 0.001599], [-1.29728e-05, 0.000185, 0.000172], [1.378e-07, 0.000143, 0.000125], [-2.17e-07, 2.8e-05, 5.2e-05], [2.3e-09, 1.7e-05, 2.6e-05], [-2.7494e-09, 3.5527e-15, 2.6e-05]]
      9. [[-652.4517926282, 0.001765, 0.009302], [-0.0005859283, 0.000922, 0.003141], [-6.00489e-05, 0.00066, 0.000582], [7.276e-07, 0.000461, 0.000419], [-1.9208e-06, 8.5e-05, 0.000143], [3.26e-08, 5.7e-05, 0.000104], [-9.69e-08, 4.1e-05, 4.3e-05], [5.9e-09, 2.2e-05, 2.8e-05], [-6.3624e-09, 3.9968e-15, 2.8e-05]]
      10. [[-652.4521628023, 0.001293, 0.003473], [-0.000259975, 0.000722, 0.00118], [-2.83798e-05, 0.000391, 0.000716], [6.141e-07, 0.000315, 0.000553], [-1.2936e-06, 9e-05, 0.000234], [1.91e-08, 8.8e-05, 9.7e-05], [-6.05e-08, 3.1e-05, 9.8e-05], [4e-10, 1.5e-05, 4.5e-05], [-5.1916e-09, 2.6645e-15, 4.5e-05]]
      11. [[-652.4524461968, 0.000199, 0.000804], [-8.874e-06, 0.000199, 0.000425], [-3.814e-07, 0.000238, 0.000479], [-4.079e-07, 9.1e-05, 0.000139], [-1.153e-07, 0.000107, 0.000112], [4e-09, 7.4e-05, 6.2e-05], [-2.89e-08, 1.1e-05, 2.5e-05], [3e-09, 8e-06, 1.5e-05], [-3.8907e-09, 2.6645e-15, 1.5e-05]]
      12. [[-652.4524515611, 0.000179, 0.000459], [-5.1029e-06, 0.000129, 0.000181], [-5.315e-07, 0.000114, 0.00022], [8.79e-08, 6.7e-05, 0.000149], [-1.262e-07, 1.9e-05, 2.8e-05], [-2.1e-09, 1.5e-05, 2.1e-05], [-6.2084e-10, 2.6645e-15, 3.8116e-17]]
    • Scf energies ( eV, array[12])
      1. -17753.056922979482
      2. -17753.797497694675
      3. -17754.074244011368
      4. -17754.10816082592
      5. -17754.1237341737
      6. -17754.125039775954
      7. -17754.131424927455
      8. -17754.133771093075
      9. -17754.1350505724
      10. -17754.135398606013
      11. -17754.135507451556
      12. -17754.13554554749
  • Geometric targets ( array[5])
    1. 5e-06
    2. 0.0003
    3. 0.0001
    4. 0.004
    5. 0.002
  • Geometric values ( array[11, 5])
    1. [nan, 0.0605581467, 0.0116539905, 0.1462614549, 0.0256307297]
    2. [-0.0272156248, 0.0423361449, 0.0054953059, 0.1939227611, 0.0256307297]
    3. [-0.0101702357, 0.0098743635, 0.0021280125, 0.0556880812, 0.0139946661]
    4. [-0.0012464228, 0.0044132613, 0.0009810574, 0.0754349553, 0.0202517014]
    5. [-0.00057231, 0.0027655107, 0.0004394899, 0.0585243391, 0.0182600987]
    6. [-4.79808e-05, 0.0025853453, 0.0006591926, 0.0405906677, 0.0139124843]
    7. [-0.0002346486, 0.0020001299, 0.0005206025, 0.0256139321, 0.0080507124]
    8. [-8.62154e-05, 0.0010958592, 0.0002573548, 0.0346541691, 0.0109135223]
    9. [-4.70283e-05, 0.0008465077, 0.0002155228, 0.0158120574, 0.0051624169]
    10. [-1.27851e-05, 0.0007795719, 0.0001428626, 0.0032289679, 0.0010987207]
    11. [-3.9998e-06, 0.0001853533, 3.96177e-05, 0.0024510556, 0.0006283602]

  • Displacement ( delta angstrom, array[78, 28, 3])
    1. [[0.015999, 0.00146, -0.067756], [0.0075, 0.053853, -0.033738], [-0.046059, 0.216741, 0.148287], [-0.014862, -0.152134, -0.005637], [-0.016127, -0.126471, 0.000766], [-0.002039, -0.059539, -0.002946], [0.009286, -0.013928, -0.008843], [-0.001087, -0.040134, -0.001927], [-0.019878, -0.125652, 0.00961], [-0.018099, -0.104435, 0.009901], [0.00346, 0.006865, -0.001848], [0.022344, 0.093062, -0.013308], [0.020021, 0.068974, -0.013172], [0.038171, 0.151401, -0.023855], [-0.036285, -0.078849, 0.070882], [0.033965, 0.154153, -0.094461], [0.05657, -0.110285, -0.204518], [0.060077, 0.12868, -0.175969], [-0.094828, 0.148663, 0.294228], [-0.054575, 0.255546, 0.177483], [-0.031457, 0.371915, 0.115679], [0.027724, -0.262873, -0.123537], [-0.075047, -0.225028, 0.126392], [-0.036105, -0.210054, 0.019001], [-0.03321, -0.172799, 0.019111], [0.005258, 0.025622, -0.001887], [0.038947, 0.179072, -0.022393], [0.031351, 0.109418, -0.020473]]
    2. [[-0.060459, -0.248222, -0.031443], [-0.008974, 0.000663, -0.023269], [0.148539, 0.09543, 0.117577], [-0.003038, 0.022232, -0.022396], [0.010513, 0.115848, -0.03164], [0.01158, 0.106454, -0.02585], [0.019061, 0.116051, -0.027088], [-0.001416, 0.056816, -0.012694], [-0.011474, 0.045025, -0.011119], [-0.031387, -0.042894, 0.007488], [-0.042342, -0.125394, 0.025342], [-0.03243, -0.113885, 0.02393], [-0.011353, -0.020066, 0.004564], [-0.00304, -0.014472, 0.004169], [0.021897, -0.366525, 0.095446], [-0.067896, -0.245921, -0.041227], [-0.174066, -0.328267, -0.153748], [-0.106785, 0.100044, -0.133387], [0.264754, -0.00756, 0.231809], [0.177966, 0.28205, 0.138376], [0.122254, 0.084137, 0.093088], [-0.058914, -0.006279, -0.062118], [0.041353, -0.014075, 0.022581], [-0.003595, 0.103577, -0.024245], [-0.039004, -0.051351, 0.008563], [-0.058791, -0.200048, 0.040613], [-0.040621, -0.177629, 0.037885], [0.009735, 0.044062, -0.008798]]
    3. [[-0.008245, 0.079381, 0.237685], [0.080734, 0.008617, 0.057864], [0.170916, -0.01478, 0.048494], [-0.022318, 0.002354, -0.065494], [0.011355, -0.011015, -0.137507], [0.009503, -0.042359, -0.122905], [0.041809, -0.074718, -0.117507], [-0.026927, -0.023469, -0.063292], [-0.121464, -0.025254, -0.063119], [-0.167701, 0.002833, 0.012654], [-0.118051, 0.039979, 0.086862], [-0.025724, 0.043939, 0.087196], [0.018441, 0.00807, 0.013089], [0.098696, 0.007985, 0.015579], [-0.126547, 0.109958, 0.252082], [0.09337, 0.09178, 0.356555], [-0.064989, 0.095888, 0.249132], [0.183617, -0.018894, 0.052909], [0.067342, 0.011388, 0.060841], [0.236143, -0.063991, -0.081679], [0.277466, -0.008882, 0.160221], [-0.068934, 0.011636, -0.062699], [-0.077307, 0.006697, -0.057975], [-0.158146, -0.048649, -0.124098], [-0.24144, -0.001502, 0.012527], [-0.15103, 0.065143, 0.144445], [0.015406, 0.071496, 0.147092], [0.117012, -0.0331, -0.038109]]
    4. [[-0.034034, -0.091883, -0.04769], [-0.013286, 0.07177, -0.019429], [0.118161, 0.029761, -0.045729], [0.029497, 0.220562, -0.006712], [0.018351, 0.190941, 0.007937], [-0.028466, -0.080446, 0.039891], [-0.067405, -0.269078, 0.063145], [-0.023014, -0.09097, 0.029297], [-0.017426, -0.168669, 0.04], [0.002584, -0.114827, 0.016341], [0.02477, 0.059809, -0.023594], [0.019634, 0.137482, -0.034089], [-0.009883, 0.030519, -0.003479], [-0.020605, 0.065759, -0.008382], [0.090245, -0.133587, -0.049077], [-0.076323, -0.192679, -0.066945], [-0.129819, -0.081414, -0.050717], [-0.146826, 0.097301, 0.003107], [0.293045, -0.010104, -0.074341], [0.121124, 0.168788, 0.001517], [0.041984, -0.104608, -0.085294], [0.018904, 0.302512, 0.08224], [0.077808, 0.277539, -0.10842], [-0.028866, -0.271565, 0.067777], [0.004058, -0.190922, 0.026767], [0.044796, 0.129247, -0.045493], [0.034221, 0.262375, -0.063971], [-0.055383, -0.093441, 0.025331]]
    5. [[-0.01155, -0.050229, -0.012418], [0.003394, 0.051943, 0.001528], [0.082987, 0.040052, 0.000545], [0.017307, 0.127649, -0.000896], [-0.028271, -0.168621, 0.021449], [-0.008522, -0.024803, -0.001715], [0.040596, 0.28279, -0.039773], [-0.036395, -0.176755, 0.019351], [-0.041061, -0.166917, 0.017814], [-0.010459, 0.02419, -0.003172], [0.023783, 0.20502, -0.023286], [0.012973, 0.112999, -0.011142], [-0.02255, -0.103671, 0.013456], [-0.037195, -0.197834, 0.025612], [0.026742, -0.104137, 0.045422], [-0.018801, -0.040942, -0.02435], [-0.052965, -0.089303, -0.070169], [-0.070477, 0.071168, 0.006775], [0.248616, -0.007427, -0.009855], [0.066414, 0.170732, 0.076072], [-0.007962, -0.053534, -0.067326], [0.135952, 0.261878, 0.167463], [-0.067477, 0.261431, -0.192883], [-0.058284, -0.252804, 0.025634], [-0.007515, 0.065068, -0.00875], [0.058352, 0.411772, -0.047706], [0.03618, 0.230982, -0.022833], [-0.012098, -0.067366, 0.006035]]
    6. [[-0.011987, 0.018243, 0.018178], [-0.009836, -0.058443, -0.013916], [-0.078844, -0.021217, 0.020541], [-0.025067, -0.132692, -0.017881], [0.033022, 0.239249, -0.043836], [0.022676, 0.105283, -0.010361], [0.029033, 0.061294, -0.005569], [0.005162, -0.004318, 0.007996], [-0.002756, -0.109392, 0.022752], [0.003076, -0.10499, 0.015985], [0.032328, 0.07241, -0.012233], [0.030901, 0.112857, -0.01723], [0.003772, -0.014999, 0.005996], [-0.019791, -0.150937, 0.024442], [-0.029276, 0.075452, -0.054744], [-0.004256, -0.035005, 0.04481], [-0.007363, 0.076071, 0.094106], [0.066912, -0.063938, -0.04228], [-0.38437, 0.044918, 0.076822], [-0.021197, -0.224499, -0.152197], [0.113342, 0.151395, 0.171816], [-0.190283, -0.300181, -0.228191], [0.096376, -0.304599, 0.222111], [-0.011749, -0.178659, 0.039565], [-0.008624, -0.196983, 0.028497], [0.049387, 0.153572, -0.027481], [0.042304, 0.199479, -0.03572], [-0.017691, -0.136061, 0.022841]]
    7. [[-0.086271, 0.040905, 0.068282], [0.016794, 0.005745, -0.12231], [0.145845, 0.009449, -0.097615], [-0.024183, -0.053383, -0.146477], [-0.071769, -0.038322, -0.036141], [-0.017859, -0.005121, 0.060923], [0.039947, 0.00422, 0.053848], [-0.02857, 0.008365, 0.088231], [0.048682, 0.007977, 0.093457], [0.095205, 0.000223, 0.027671], [0.061965, -0.017138, -0.030735], [-0.013685, -0.014152, -0.028733], [-0.052398, 0.01043, 0.035095], [-0.107222, 0.036589, 0.0365], [-0.341616, -0.026122, 0.287544], [0.09009, 0.285435, 0.204589], [-0.103896, -0.092524, -0.107286], [0.109087, 0.002513, -0.160381], [-0.025772, 0.03847, -0.052343], [0.254275, -0.055438, -0.309699], [0.322533, 0.041523, 0.080216], [0.032849, -0.089105, -0.177558], [-0.009856, -0.084339, -0.100324], [0.079243, 0.015714, 0.153142], [0.156114, 0.004193, 0.027865], [0.089051, -0.028917, -0.076554], [-0.048584, -0.02226, -0.086109], [-0.130642, 0.051239, 0.078653]]
    8. [[-0.036435, 0.014502, 0.035965], [-0.022339, -0.010942, 0.00701], [-0.05455, -0.022716, -0.011776], [-0.013544, 0.002828, 0.003451], [0.004888, 0.032871, -0.011646], [0.007236, 0.014328, -0.010713], [0.011291, -0.006045, -0.007492], [0.013788, 0.011951, -0.010583], [0.011143, -0.004153, -0.008524], [0.005484, -0.018312, -0.00031], [0.012395, -0.001318, 0.005551], [0.018605, 0.013321, 0.00377], [0.019747, 0.003175, -0.000878], [0.031743, -0.023756, 0.002286], [-0.311644, -0.133547, 0.379368], [0.095357, 0.458949, 0.054092], [0.08911, -0.250931, -0.284796], [-0.016856, -0.018438, 0.016736], [0.256676, -0.08823, -0.071937], [-0.159886, 0.158996, 0.236922], [-0.292913, -0.156559, -0.223929], [-0.036876, 0.007343, 0.005489], [0.003903, 0.000593, 0.002025], [0.008766, -0.009575, -0.010397], [-0.005119, -0.036869, 0.002151], [0.009461, -0.00301, 0.010071], [0.020969, 0.019175, 0.005218], [0.036813, -0.028366, -0.007982]]
    9. [[-0.205379, -0.052377, 0.066179], [-0.127509, 0.034998, -0.003522], [-0.14598, 0.047327, 0.007996], [-0.08373, 0.100701, -0.021164], [-0.038448, -0.015518, -0.054478], [0.004899, -0.027655, -0.024289], [0.06923, -0.013016, -0.024128], [0.033378, -0.047827, -0.006946], [0.072187, -0.016601, -0.008854], [0.082284, 0.026143, -0.006995], [0.085814, -0.008515, 0.01879], [0.067103, -0.046901, 0.026113], [0.068786, -0.028785, 0.018235], [0.147286, 0.021603, 0.01152], [-0.141424, -0.052604, 0.03572], [-0.181803, -0.210429, 0.14561], [-0.372658, 0.009484, 0.117682], [-0.170379, 0.046097, -0.000961], [-0.447995, 0.119077, 0.052589], [-0.083329, -0.153637, -0.175589], [0.045573, 0.201576, 0.164535], [-0.07211, 0.188034, 0.077845], [-0.102246, 0.171523, -0.12852], [0.079078, -0.007467, 0.002564], [0.074744, 0.077015, -0.013848], [0.085405, 0.004225, 0.021454], [0.058134, -0.059106, 0.01537], [0.167991, 0.008496, -0.030663]]
    10. [[0.047934, -0.037302, -0.033584], [0.019325, -0.006429, 0.020127], [-0.014247, -0.021166, -0.001572], [0.036801, 0.042494, 0.036891], [0.027432, 0.02053, 0.033404], [0.000548, -0.007962, 0.003072], [-0.029786, 0.008565, 0.002548], [-0.003987, -0.038716, -0.010738], [-0.023572, -0.012444, -0.016539], [-0.0272, 0.03309, -0.00939], [-0.026443, 0.015477, 0.001197], [-0.014165, -0.026426, 0.005409], [-0.003099, -0.021027, -0.009484], [0.00326, 0.029132, -0.017918], [-0.095965, -0.188444, 0.250452], [0.094327, 0.315431, -0.089434], [0.170719, -0.271753, -0.314881], [-0.00668, -0.006933, 0.033266], [-0.420575, 0.097734, 0.019729], [0.083486, -0.310932, -0.277761], [0.258881, 0.145105, 0.238147], [0.034338, 0.084983, 0.084691], [0.055178, 0.075837, -0.021268], [-0.031248, -0.011126, -0.033606], [-0.029799, 0.073121, -0.014994], [-0.028192, 0.037716, 0.007435], [-0.005508, -0.030834, 0.022557], [0.00324, 0.02407, -0.016473]]
    11. [[0.015762, 0.029231, 0.011568], [0.011575, -0.028587, -0.006297], [-0.004035, -0.012183, 0.012327], [-0.006447, -0.07385, -0.013491], [0.022372, 0.152111, -0.028021], [-0.00431, -0.027519, 0.005284], [0.014475, 0.046387, -0.005033], [-0.047022, -0.241814, 0.038252], [-0.023353, -0.119275, 0.022005], [0.033929, 0.186826, -0.023882], [0.014101, 0.08732, -0.015232], [-0.040018, -0.197893, 0.02319], [-0.032365, -0.140101, 0.020118], [0.018192, 0.191873, -0.023026], [0.017441, 0.089228, -0.074558], [0.010872, -0.035261, 0.025977], [0.023478, 0.093009, 0.095393], [0.051125, -0.0316, -0.020385], [0.23443, -0.081874, -0.00025], [-0.075735, 0.150356, 0.197573], [-0.176666, -0.0966, -0.145464], [-0.108546, -0.188185, -0.1555], [0.061958, -0.187754, 0.14823], [-0.024714, -0.134373, 0.026779], [0.084263, 0.444147, -0.058626], [0.04448, 0.248634, -0.039802], [-0.047828, -0.232458, 0.024899], [0.011131, 0.175546, -0.014041]]
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    66. [[0.031583, 0.004936, 0.028144], [-0.012027, -0.038331, -0.025424], [-0.002361, -0.004647, 0.007601], [-7.3e-05, 0.005843, 5.3e-05], [0.00032, 5.8e-05, -0.000105], [-5.8e-05, 3.3e-05, 0.000163], [9e-06, -2.3e-05, -2.9e-05], [4.2e-05, 4e-06, -2.2e-05], [1.6e-05, -3e-06, -3.2e-05], [1.2e-05, 1e-06, 1.3e-05], [2e-06, 1e-06, 1.1e-05], [1e-05, -2e-06, -1e-05], [-1.2e-05, 2e-06, 2.8e-05], [-3.2e-05, 4e-06, -2.9e-05], [-0.148029, -0.462316, -0.319471], [-0.266414, 0.074108, 0.233672], [0.04955, 0.325766, -0.245009], [0.136929, 0.462608, 0.296392], [0.02182, 0.068156, 0.041968], [-0.088309, 0.016031, -0.046518], [0.093551, -0.030642, -0.083682], [-0.001302, -0.028856, 0.025752], [-0.00682, -0.042117, -0.026448], [-0.000195, -4.6e-05, 0.000134], [1.1e-05, -2.8e-05, -8.1e-05], [-6.6e-05, 2e-06, -3.3e-05], [-7.5e-05, 1.7e-05, 6.5e-05], [0.000457, -6.4e-05, 0.000434]]
    67. [[0.018327, -0.004693, 0.014302], [0.006827, 0.025204, 0.017064], [0.011762, 0.0343, -0.017609], [-0.001364, -0.006665, -0.012715], [-0.000494, -8.2e-05, -6.4e-05], [0.000173, -6.6e-05, -0.000373], [8.5e-05, 1.6e-05, 0.00013], [-2.5e-05, -3e-06, 3.9e-05], [-4.6e-05, 1e-05, 2.5e-05], [1.4e-05, -2e-06, 6e-06], [9e-06, -0.0, 1.5e-05], [2e-06, -1e-06, -3e-06], [-4e-06, 0.0, -1.6e-05], [-4.9e-05, 1e-06, -3.1e-05], [-0.071287, -0.217896, -0.151651], [-0.176126, 0.046284, 0.154785], [0.034912, 0.223088, -0.171547], [-0.088198, -0.303134, -0.194639], [-0.14122, -0.440517, -0.26303], [0.310855, -0.061609, 0.17685], [-0.307992, 0.100549, 0.285751], [-0.009137, -0.077268, 0.060862], [0.029488, 0.158645, 0.093158], [0.000305, -9.1e-05, -0.000285], [-4e-06, 7e-06, -0.000115], [-0.000107, 1.3e-05, -7.9e-05], [-3.7e-05, 1.6e-05, 7e-06], [0.000723, 7e-06, 0.000611]]
    68. [[0.005771, -0.002227, 0.002788], [0.003878, 0.010653, 0.006268], [0.001223, 0.003643, -0.00474], [0.001647, 0.012904, 0.064962], [0.002503, -0.000441, 0.0001], [-0.001652, 0.000532, 0.002373], [-0.000155, -0.000121, -0.001013], [0.000353, -6e-05, -0.000159], [2.2e-05, -1.6e-05, -8.1e-05], [5.6e-05, -9e-06, 2.5e-05], [2.4e-05, 4e-06, 5.7e-05], [4.4e-05, -1.9e-05, -6.3e-05], [-4.7e-05, 3.7e-05, 0.000215], [7.9e-05, -2.1e-05, -4.8e-05], [-0.018948, -0.052072, -0.036696], [-0.061346, 0.015712, 0.050633], [0.008862, 0.062373, -0.048184], [-0.036397, -0.128358, -0.083839], [-0.015411, -0.046799, -0.025465], [0.053295, -0.010864, 0.029415], [-0.051831, 0.015188, 0.046984], [0.059061, 0.481047, -0.399546], [-0.107627, -0.630646, -0.370639], [-0.001319, 0.00031, 6.8e-05], [4e-06, -7.2e-05, -0.000545], [-0.000393, 3.5e-05, -0.000288], [-0.000277, 8.7e-05, 0.000272], [-0.001063, 0.000147, -0.000604]]
    69. [[-0.004746, -0.041128, -0.002683], [0.000386, 0.002804, 0.001425], [0.000429, -0.005004, -0.006946], [0.012744, 0.083415, -0.013715], [-0.000341, -0.000404, 2.7e-05], [8.3e-05, -0.00029, -0.000128], [-5.2e-05, -0.000169, 8.8e-05], [8e-06, 0.000246, -2.1e-05], [6e-06, -1.5e-05, 7e-06], [-7e-06, -1e-05, 3e-06], [0.0, 2e-06, -3e-06], [-8e-06, -1.5e-05, 6e-06], [3e-06, -8e-06, -1.2e-05], [-6e-06, 1e-06, 3e-06], [0.080198, 0.243683, 0.17443], [-0.059568, 0.005691, 0.049007], [0.037184, 0.237469, -0.189221], [-0.004675, -0.029354, -0.019517], [0.015467, 0.04993, 0.030062], [0.023838, -0.00554, 0.013034], [-0.047407, 0.012583, 0.042126], [-0.070289, -0.515252, 0.453441], [-0.074642, -0.467141, -0.292251], [1.8e-05, 0.000166, -1.4e-05], [4e-06, 4e-06, -1e-05], [2.6e-05, 2.5e-05, 1.1e-05], [3.5e-05, 2e-06, -2.7e-05], [0.000117, 0.000234, -9e-06]]
    70. [[-0.001255, 0.058284, 0.015452], [0.000781, 0.001452, 0.000772], [0.007447, -0.038282, -0.054106], [0.003341, 0.022259, -0.003758], [-0.000151, -0.000197, 5.7e-05], [2.8e-05, -9.8e-05, -5.4e-05], [-8e-06, -4.3e-05, 4.2e-05], [9e-06, 7.1e-05, 5e-06], [6.1e-05, -2e-05, -3.5e-05], [-7e-06, 2e-06, 2.2e-05], [1e-06, 0.0, -4e-06], [1e-06, -4e-06, 7e-06], [-6e-06, -2e-06, -1.1e-05], [-2.5e-05, 3e-06, -5e-06], [-0.125659, -0.372486, -0.263638], [0.180353, -0.036566, -0.151519], [-0.043484, -0.285659, 0.232163], [-0.005519, -0.0149, -0.012268], [0.130187, 0.388322, 0.226649], [0.155368, -0.040751, 0.078531], [-0.373526, 0.107637, 0.337954], [-0.019461, -0.138774, 0.123563], [-0.019145, -0.12351, -0.076197], [-0.000552, 0.000178, 0.000277], [2.9e-05, -3.1e-05, -0.000237], [2.2e-05, 6e-06, 1.5e-05], [2e-06, 4e-06, -1e-06], [0.00037, 3.7e-05, 0.000205]]
    71. [[-0.006133, -0.056716, -0.003684], [-0.003743, -0.013841, -0.008238], [0.006584, -0.035299, -0.050162], [-0.005682, -0.034522, 0.005018], [0.000189, 0.000251, 1.1e-05], [-5.5e-05, 8.3e-05, 5e-05], [3.9e-05, 9.3e-05, -1e-05], [1.1e-05, -0.000105, 2e-05], [5.9e-05, -6e-06, -4.9e-05], [1e-06, 1.3e-05, 3.4e-05], [5e-06, -2e-06, 2e-06], [1.2e-05, 8e-06, 3e-06], [-1.4e-05, -0.0, -5e-06], [-5.1e-05, 1.1e-05, -2.1e-05], [0.115094, 0.33567, 0.242923], [-0.085222, 0.012258, 0.06835], [0.047209, 0.332202, -0.263335], [0.042288, 0.146564, 0.092544], [0.123144, 0.371307, 0.2114], [0.141876, -0.03726, 0.073494], [-0.340256, 0.097627, 0.308851], [0.030238, 0.207194, -0.182857], [0.029447, 0.201991, 0.12781], [-0.000598, -2.5e-05, 0.000301], [3.3e-05, -7.5e-05, -0.000359], [-4.4e-05, -1.5e-05, -1.7e-05], [-5.5e-05, -2e-06, 3.9e-05], [0.000734, -0.000266, 0.000504]]
    72. [[-0.052111, -0.009245, 0.075881], [0.000121, 0.002035, 0.002422], [0.001369, 0.005146, 0.008064], [-0.000138, -0.003682, 0.001347], [-2e-06, 6.9e-05, -4.5e-05], [9.3e-05, -0.0, -9e-06], [-3e-05, 1.5e-05, -1.5e-05], [-2.5e-05, -1.2e-05, -1.5e-05], [-2.2e-05, 1e-05, 3e-05], [-4e-06, -4e-06, -3.8e-05], [-1.3e-05, 1e-06, -8e-06], [-1.1e-05, 2e-06, -5e-06], [1.6e-05, -1e-06, 1.3e-05], [8.2e-05, -1e-05, 3.4e-05], [-0.053317, -0.134755, -0.079953], [0.619117, -0.167437, -0.52061], [0.052417, 0.413185, -0.306535], [-0.007231, -0.025495, -0.018017], [-0.018955, -0.057395, -0.032794], [-0.041797, 0.009661, -0.024022], [0.046163, -0.011886, -0.043524], [0.00548, 0.029121, -0.026142], [0.002626, 0.01229, 0.007636], [0.000212, -6.9e-05, -7.8e-05], [-2.9e-05, 5.1e-05, 0.000371], [0.00012, -1.4e-05, 6.9e-05], [6.1e-05, -1.8e-05, -3.6e-05], [-0.001224, 9.8e-05, -0.000737]]
    73. [[0.001082, -0.000464, -0.002065], [0.001379, 0.001653, 0.001002], [0.090935, -0.009554, 0.016548], [0.000174, -1e-05, 0.000674], [0.000168, 0.000119, -0.000329], [-0.000325, 0.000113, 0.000205], [4e-05, -3.8e-05, -0.00013], [4.8e-05, -1e-05, 1.1e-05], [-0.000105, 2.9e-05, 2.8e-05], [3.2e-05, -5e-06, 1.4e-05], [4.4e-05, -1e-06, 4.9e-05], [2.2e-05, -7e-06, -2.2e-05], [-1.8e-05, 8e-06, 2.6e-05], [-5.8e-05, 4e-06, -5.2e-05], [0.00171, 0.005776, 0.002798], [-0.019536, 0.005892, 0.014856], [-0.000703, -0.004731, 0.003633], [-0.006899, -0.018326, -0.010792], [-0.033619, -0.151205, -0.086413], [-0.728672, 0.158453, -0.428233], [-0.32608, 0.10381, 0.319517], [-0.000251, 0.00137, -0.000803], [-0.000538, -0.003852, -0.002407], [0.000784, -0.000247, -0.000597], [-1.1e-05, -2.5e-05, -0.000155], [-0.000554, 5.4e-05, -0.000353], [-0.000226, 5.7e-05, 0.000137], [0.00089, -0.000113, 0.000689]]
    74. [[3e-06, -2e-06, 3e-06], [4e-06, 1e-05, 1e-05], [4.9e-05, 7e-06, 2.6e-05], [-4e-06, 0.0, 6e-06], [2e-06, 1e-05, 8.2e-05], [-3.4e-05, -2.8e-05, -0.000267], [-3.6e-05, 2.1e-05, 0.00011], [0.000365, -5.1e-05, 0.000111], [0.005914, -0.001589, -0.00387], [0.001909, 0.004081, 0.032699], [-0.063995, 0.005981, -0.03993], [0.018194, -0.0042, -0.007321], [-0.000352, 2.6e-05, -0.000269], [0.00059, -9.1e-05, 0.000124], [-1.6e-05, -3.5e-05, -2.9e-05], [-2.2e-05, 6e-06, 2.4e-05], [6e-06, 4.7e-05, -3.9e-05], [-3e-05, -0.000129, -6.5e-05], [-8.5e-05, -0.000229, -0.000149], [-0.000433, 0.000131, -0.000244], [-7.4e-05, 3.1e-05, 8.4e-05], [4.3e-05, -2.5e-05, -0.0], [5.2e-05, 1.6e-05, 2e-06], [-0.080097, 0.020149, 0.042456], [0.00155, -0.053283, -0.392073], [0.743193, -0.070338, 0.456953], [-0.212087, 0.053118, 0.116429], [-0.008684, 0.001015, -0.004311]]
    75. [[-2e-05, 1e-06, 1.7e-05], [2e-06, 1.7e-05, 1.9e-05], [-1e-06, 1.8e-05, 5e-05], [-8.2e-05, 6e-06, -5.5e-05], [6.5e-05, 1.4e-05, 0.000187], [0.000237, -5.6e-05, -0.000137], [-1.6e-05, 2e-06, -6e-06], [0.000247, -7e-06, 0.000284], [0.021998, -0.005962, -0.014809], [-0.002318, 0.010245, 0.072752], [0.027244, -0.00308, 0.013035], [-0.020981, 0.005052, 0.009998], [0.000311, 4.3e-05, 0.000755], [-8.4e-05, -4e-06, -0.000152], [-2.1e-05, -1.9e-05, -6e-06], [0.000302, -7.8e-05, -0.00022], [-2e-06, 7.4e-05, -4.4e-05], [-4.4e-05, -0.000204, -0.00011], [-0.000122, -0.000234, -0.000158], [-0.000321, 0.000133, -7.8e-05], [0.000444, -0.000111, -0.000358], [6.6e-05, -0.000445, 0.000434], [0.00022, 0.000517, 0.00039], [-0.283712, 0.071499, 0.15151], [0.009932, -0.113515, -0.826638], [-0.283195, 0.02739, -0.169739], [0.238427, -0.059803, -0.131554], [0.001182, -0.000202, 9.1e-05]]
    76. [[-1.4e-05, 1e-06, 1e-06], [3e-06, 8e-06, 1.6e-05], [-2.9e-05, 5e-06, 1.5e-05], [-6.1e-05, 3e-06, -7e-05], [9.1e-05, 2e-06, 0.000129], [-3.3e-05, -5.2e-05, -0.000447], [-4e-05, 2.6e-05, 0.000151], [-4.5e-05, 0.000125, 0.000887], [0.013596, -0.003471, -0.007596], [-0.002256, 0.001666, 0.009353], [0.024204, -0.001783, 0.018674], [0.068711, -0.017541, -0.040154], [-0.002858, 0.000145, -0.002756], [0.00057, -4.3e-05, 0.000457], [1e-05, 5.5e-05, 4.3e-05], [0.000215, -5.4e-05, -0.000146], [-1.2e-05, -2.3e-05, 2.6e-05], [-2.4e-05, -8.4e-05, -4.8e-05], [-3e-05, -5e-06, -1e-05], [7e-05, 2.2e-05, 9.6e-05], [0.000308, -8.2e-05, -0.000265], [6.1e-05, -0.000435, 0.000397], [0.000198, 0.00046, 0.000327], [-0.161132, 0.040464, 0.085086], [0.003298, -0.014404, -0.102248], [-0.272713, 0.025397, -0.170681], [-0.781602, 0.197063, 0.4389], [-0.004575, 0.000821, -0.000129]]
    77. [[-5e-06, 1.2e-05, 1e-06], [-1.4e-05, -3.1e-05, -2.2e-05], [-9.4e-05, -1.5e-05, -6.5e-05], [6.8e-05, -3e-06, 1.2e-05], [2.9e-05, -6.9e-05, -0.000485], [-0.000929, 0.000227, 0.00054], [0.000191, -2.2e-05, 8.9e-05], [-0.000233, -0.000352, -0.00294], [-0.070987, 0.017563, 0.035563], [0.002628, 0.004047, 0.033419], [0.008619, -0.001002, 0.003888], [0.008422, -0.002199, -0.005279], [0.000196, -0.000121, -0.000696], [-6.5e-05, 2.5e-05, 0.000109], [1.9e-05, -0.0, 2e-05], [7.9e-05, -1.7e-05, -6.2e-05], [-2e-05, -7.2e-05, 6.3e-05], [5e-05, 0.000433, 0.000168], [0.000291, 0.000536, 0.0004], [0.000836, -0.000514, 0.000508], [4.8e-05, -2.6e-05, -8.3e-05], [-3.6e-05, 0.000456, -0.000381], [-0.000222, -0.000598, -0.000383], [0.79483, -0.198864, -0.414335], [0.001168, -0.048074, -0.353856], [-0.082041, 0.008014, -0.048686], [-0.094539, 0.023889, 0.053522], [0.0006, -9.6e-05, 4.2e-05]]
    78. [[-6.2e-05, 1.7e-05, 2.6e-05], [-8.4e-05, 4.7e-05, 1.9e-05], [-5.4e-05, -1.6e-05, 3.9e-05], [-0.000545, 0.000121, -1.4e-05], [0.000806, -0.000361, -0.001837], [0.003057, 0.000873, 0.011119], [0.000415, -0.000902, -0.006439], [-0.002496, 0.000345, -0.000731], [0.00012, 7.7e-05, 0.000784], [-0.001222, 0.00029, 0.000558], [0.000134, -0.000262, -0.001777], [0.002161, 4e-06, 0.002948], [-0.001988, -0.000656, -0.007721], [-0.056448, 0.007133, -0.023675], [-0.000122, -4.6e-05, 8.8e-05], [0.001209, -0.000296, -0.00081], [-0.000127, 0.000241, -5e-05], [0.000159, -0.000563, -0.00063], [-7.6e-05, 0.000114, 0.000105], [0.000141, -0.000115, 0.000488], [0.00125, -0.000137, -0.001144], [-0.000327, 0.001192, 0.000396], [-0.000804, -0.001125, 0.000489], [-0.001055, 0.000604, 0.002946], [-0.000518, -0.000267, -0.002736], [0.005841, -0.000467, 0.004105], [-0.006904, 0.001382, 0.001188], [0.889562, -0.103706, 0.440143]]
  • Frequencies ( 1/cm, array[78])
    1. 24.86
    2. 45.38
    3. 77.51
    4. 90.88
    5. 140.83
    6. 187.09
    7. 209.87
    8. 226.09
    9. 237.73
    10. 259.57
    11. 267.84
    12. 343.59
    13. 378.89
    14. 430.98
    15. 438.32
    16. 447.82
    17. 479.91
    18. 547.14
    19. 549.21
    20. 574.28
    21. 683.44
    22. 715.52
    23. 778.45
    24. 790.59
    25. 812.57
    26. 848.79
    27. 850.95
    28. 892.54
    29. 896.42
    30. 912.82
    31. 928.3
    32. 957.93
    33. 975.79
    34. 987.86
    35. 1014.25
    36. 1019.43
    37. 1051.95
    38. 1117.26
    39. 1150.03
    40. 1159.31
    41. 1172.83
    42. 1181.25
    43. 1195.85
    44. 1246.08
    45. 1271.45
    46. 1296.94
    47. 1319.6
    48. 1350.87
    49. 1362.6
    50. 1382.51
    51. 1391.58
    52. 1404.39
    53. 1421.64
    54. 1440.11
    55. 1460.9
    56. 1463.35
    57. 1475.42
    58. 1483.42
    59. 1489.91
    60. 1503.45
    61. 1525.24
    62. 1634.44
    63. 1668.73
    64. 1746.56
    65. 3019.9
    66. 3020.31
    67. 3024.37
    68. 3040.32
    69. 3092.03
    70. 3096.91
    71. 3101.89
    72. 3111.32
    73. 3122.67
    74. 3174.92
    75. 3193.21
    76. 3203.62
    77. 3213.91
    78. 3357.86
  • Intensities
    • Ir ( km/mol, array[78])
      1. 0.19
      2. 0.22
      3. 0.24
      4. 0.19
      5. 0.28
      6. 1.32
      7. 0.23
      8. 0.27
      9. 1.63
      10. 0.72
      11. 0.51
      12. 13.8
      13. 0.28
      14. 0.88
      15. 12.31
      16. 0.06
      17. 7.36
      18. 6.74
      19. 5.5
      20. 1.37
      21. 15.25
      22. 12.62
      23. 33.85
      24. 22.01
      25. 2.82
      26. 71.22
      27. 4.66
      28. 5.2
      29. 6.23
      30. 4.74
      31. 1.97
      32. 2.66
      33. 6.11
      34. 0.57
      35. 39.23
      36. 0.35
      37. 7.8
      38. 45.91
      39. 1.22
      40. 9.2
      41. 93.71
      42. 30.85
      43. 1.25
      44. 159.37
      45. 8.96
      46. 470.17
      47. 13.33
      48. 125.53
      49. 17.09
      50. 84.86
      51. 9.88
      52. 43.93
      53. 27.53
      54. 214.51
      55. 1.17
      56. 1.31
      57. 6.05
      58. 3.59
      59. 19.18
      60. 20.62
      61. 122.01
      62. 77.78
      63. 60.23
      64. 290.34
      65. 10.0
      66. 13.56
      67. 22.54
      68. 26.12
      69. 3.93
      70. 11.32
      71. 52.99
      72. 24.31
      73. 22.76
      74. 5.46
      75. 8.59
      76. 4.62
      77. 3.32
      78. 439.47

  • Package : ORCA
  • Methods
    1. DFT
    2. DFT
    3. DFT
    4. DFT
    5. DFT
    6. DFT
    7. DFT
    8. DFT
    9. DFT
    10. DFT
    11. DFT
    12. DFT
  • Success : True
  • Num cpu : 32
  • Legacy package version : 5.0.3
  • Package version : 5.0.3
  • Basis set : def2-SVP
  • Warnings
    1. Geometry OptimizationSwitching off AutoStartFor restart on a previous wavefunction, please use MOREAD
  • Info
    1. the flag for use of the SHARK integral package has been found!
  • Input file name : orca.in
  • Input file contents : ! B3LYP DEF2-SVP OPT FREQ RIJCOSX TightSCF %pal nprocs 32 # Number of cores to use end * xyzfile 0 1 int.xyz
  • Coord type : xyzfile
  • Keywords
    1. B3LYP
    2. DEF2-SVP
    3. OPT
    4. FREQ
    5. RIJCOSX
    6. TightSCF
  • Coords
    1. Memory used : 9593600000
    2. Wall time
      1. 0:51:32.838000
    3. Cpu time
      1. 1 day, 3:29:30.816000