Entry: 45a3a2c0-85e8-4f26-9a76-d2b4228b7307
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.xyz, orca.out, 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): C7H46O

  • SMILES : [H]c1c([H])c([H])c(OC([H])([H])[H])c([H])c1[H]
  • Reduced SMILES : COc1ccccc1
  • Kekulized SMILES : [H]C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H]
  • InChI : InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3

  • Charge : 0
  • Enthalpy ( hartree/particle): -346.16841231
  • Entropy : 0.00012967992621163845
  • Energy
    • Alpha
      • Homo ( eV): -5.9842189546558
      • Gap ( eV): 5.85428459104205
    • Beta
      • Homo ( eV): -5.9842189546558
      • Gap ( eV): 5.85428459104205
    • Total ( eV): -9423.549452526428
    • Free energy ( hartree/particle): -346.20707638
  • Orbitals
    • Homos ( array[1])
      1. 28
    • Energies ( eV, array[1, 152])
      1. [-521.357620320877, -278.7409384264621, -278.72382246526564, -277.2173729775125, -277.1840390308263, -277.11701738944816, -277.0074099304668, -276.97872913062406, -28.699085893453603, -22.809916306777453, -20.3266869412696, -19.95212222605635, -18.62045146447945, -16.3332529168718, -15.8188488938866, -14.5101445412919, -13.09153340448025, -12.94154425008465, -12.73130908918835, -11.97232913737375, -11.4248632815528, -11.19190661413975, -10.22905896553055, -9.88200496060285, -9.66061313183605, -8.7833452892091, -8.69167013297565, -6.8454592914883, -5.9842189546558, -0.12993436361375, 0.26656272794979996, 1.6765478557006, 2.06928977612725, 2.8475081771722, 3.18778654722245, 3.40237552972675, 3.6267878222341006, 3.6795234864610005, 4.262391354232, 4.3705293984207, 4.4298502178297, 6.80058771754085, 7.733230728744551, 8.0004737413206, 8.3355547368263, 9.07192202766435, 9.975584913789799, 11.1363137544826, 11.38135227685785, 11.4727008964707, 12.0285750702721, 12.11839985232215, 12.91036000281735, 13.07449907743895, 13.47037030714635, 13.5992706381282, 14.2869023383417, 14.7868299044803, 15.155489749137699, 15.64107691535495, 16.348355235574548, 16.8116834888209, 16.93639326650505, 17.36932640265055, 17.470471120881403, 17.53890775428215, 17.8391853883089, 18.2507847985752, 18.4124204257722, 19.203945194106602, 19.73791420294275, 19.909209871832502, 20.03261350303425, 20.40731427517275, 20.889336749948452, 22.24990600244845, 22.567571711522152, 24.1406890926477, 26.0326422724041, 26.668980511798352, 27.560235006341003, 29.396731383365502, 30.537949660977453, 32.13335316645895, 32.16230608015215, 33.38426053720745, 34.05164696694375, 34.3126313609583, 34.34912182831035, 35.239859306537056, 35.752494589494, 35.7707262174775, 39.7151797487853, 40.34754512596225, 41.1097632325978, 41.680358765711254, 44.3343667837929, 45.49632013681295, 45.702364744411554, 45.8055775279062, 46.714165674725706, 47.081818698136246, 47.528493583732, 47.8239003798348, 48.0116045139097, 48.19509088330185, 48.6851951394374, 49.1717347041314, 49.20844286256385, 49.739609098739855, 51.0499189230525, 51.1706830499044, 52.38945377490885, 52.8651359969679, 53.200978911255, 54.0208579428115, 54.16603068205325, 55.9898193422594, 57.44396854794635, 58.14531478622506, 58.606792665288005, 59.46079477369721, 59.57051107821879, 60.604135539343055, 61.8894108894097, 62.171592952378205, 62.97228795747445, 63.0963446619174, 63.73355366563325, 64.007164142311, 65.39720332482015, 68.27665766804105, 70.6116394077965, 70.72290676126596, 71.66752278189165, 71.74191870861836, 72.84555806347625, 74.12873813689406, 74.28618321079334, 75.9205262082814, 77.38662121200531, 77.9463049797137, 78.47265480073585, 78.4992403239297, 81.8898877466999, 82.60195527068831, 83.97827991513226, 84.72697396339795, 86.9401575436696, 93.3716772457773, 95.11083849847795, 101.005940167095]
    • Molecular orbital symmetry ( array[1, 152])
      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']
    • Basis number : 152
    • Mo number : 152
  • Multiplicity : 1
  • Pressure ( atm): 1.0
  • Temperature ( kelvin): 298.15
  • Energies
    • Zero-point correction ( hartree/particle): 0.13287764
  • Partial charges
    • Mulliken
      1. 0.183765
      2. -0.314181
      3. 0.217587
      4. -0.081789
      5. 0.01658
      6. 0.019178
      7. 0.016671
      8. -0.013917
      9. 0.018272
      10. 0.031412
      11. 0.018057
      12. -0.03206
      13. -0.018294
      14. -0.022414
      15. -0.016149
      16. -0.022717
    • Lowdin
      1. 0.078628
      2. -0.102879
      3. 0.053105
      4. -0.080195
      5. -0.016556
      6. -0.050904
      7. -0.017294
      8. -0.048062
      9. 0.012362
      10. 0.026393
      11. 0.01238
      12. 0.024552
      13. 0.026465
      14. 0.024492
      15. 0.027391
      16. 0.030123
  • Total dipole moment ( a.u., array[2, 3])
    1. [0.0, 0.0, 0.0]
    2. [0.7973966272756, -0.7468158772986001, -0.7929485713731002]
  • Number of atoms : 16

  • Coords
    • 3d ( angstroms, array[12, 16, 3])
      1. 10.12302
      2. 6.847168
      3. 7.529256
      4. 9.191518
      5. 7.595142
      6. 8.276017
      7. 7.897302
      8. 7.648392
      9. 7.865018
      10. 7.400387
      11. 7.006173
      12. 6.719672
      13. 6.043429
      14. 7.128438
      15. 6.391564
      16. 5.177456
      17. 7.880213
      18. 7.186045
      19. 5.680498
      20. 8.519757
      21. 8.32791
      22. 7.026167
      23. 8.407946
      24. 8.667566
      25. 10.230668
      26. 7.231575
      27. 6.498077
      28. 11.088368
      29. 6.942499
      30. 8.045326
      31. 9.84956
      32. 5.776889
      33. 7.480153
      34. 8.054683
      35. 6.412536
      36. 6.080323
      37. 5.666588
      38. 6.623812
      39. 5.497364
      40. 4.120916
      41. 7.969194
      42. 6.921983
      43. 5.014405
      44. 9.112596
      45. 8.961065
      46. 7.435036
      47. 8.898667
      48. 9.553661
  • Mass ( daltons, array[16])
    1. 12.011
    2. 15.999
    3. 12.011
    4. 12.011
    5. 12.011
    6. 12.011
    7. 12.011
    8. 12.011
    9. 1.008
    10. 1.008
    11. 1.008
    12. 1.008
    13. 1.008
    14. 1.008
    15. 1.008
    16. 1.008
  • Elements
    • Number ( array[16])
      1. 6
      2. 8
      3. 6
      4. 6
      5. 6
      6. 6
      7. 6
      8. 6
      9. 1
      10. 1
      11. 1
      12. 1
      13. 1
      14. 1
      15. 1
      16. 1
    • Atom count : 16
    • Heavy atom count : 8
  • Core electrons ( array[16])
    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

  • 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, [14, 12, 10, 13, 10, 10, 10, 10, 10, 9, 7, 6], 3))
      1. [[0.0, 0.05700109, 0.00274881], [-0.079837155171, 0.03718077, 0.0019415], [-0.035266418227, 0.06169546, 0.00348658], [-0.050711409984, 0.02533477, 0.00112506], [-0.012726592341, 0.00773532, 0.00030933], [-0.000564720184, 0.00297727, 0.00012667], [-4.81254e-05, 0.000217, 0.001118], [1.01506e-05, 0.000365, 0.000583], [1.887e-07, 0.000428, 0.000318], [-7.134e-07, 9.8e-05, 0.000115], [4.7e-09, 2.6e-05, 6.3e-05], [-3.97e-08, 9e-06, 1.6e-05], [1.7e-09, 5e-06, 1e-05], [1.2724e-09, 3.1086e-15, 5.3535e-17]]
      2. [[0.0, 0.01291607, 0.00045995], [-0.000670372, 0.000816, 0.036562], [-0.0017152993, 0.002577, 0.003642], [-3.08336e-05, 0.001194, 0.001833], [-2.70145e-05, 0.000882, 0.001016], [2.14e-08, 0.000552, 0.000559], [-2.2432e-06, 0.000151, 0.000268], [-3.62e-08, 0.000103, 0.000148], [-9.66e-08, 3.9e-05, 6.8e-05], [-4.7e-09, 1.9e-05, 2.9e-05], [-6.2e-09, 5e-06, 1.7e-05], [1.3378e-09, 2.6645e-15, 1.7e-05]]
      3. [[0.0, 0.01071189, 0.00023364], [-0.0013695797, 0.001809, 0.032804], [-0.0037765097, 0.002513, 0.006042], [-0.0001149167, 0.001005, 0.001552], [3.0753e-06, 0.000834, 0.000851], [-7.8164e-06, 0.000342, 0.000417], [2.759e-07, 0.000186, 0.000277], [-6.264e-07, 2.5e-05, 4.3e-05], [8.1e-09, 1.6e-05, 2.7e-05], [-1.1666e-08, 2.2204e-15, 2.7e-05]]
      4. [[0.0, 0.01534675, 0.00028098], [-0.00282151008, 0.01405514, 0.00026295], [-0.002235026696, 0.03622989, 0.00069891], [-0.005717944876, 0.00362272, 0.00010145], [-7.68226e-05, 0.000397, 0.001432], [-6.8255e-06, 0.000474, 0.00107], [-7.847e-07, 0.000382, 0.00051], [-8.236e-07, 0.000154, 0.000338], [-1.233e-07, 5.9e-05, 0.000121], [-3.45e-08, 2.7e-05, 9.6e-05], [-1.57e-08, 1.8e-05, 3e-05], [6e-10, 1.1e-05, 1.8e-05], [-3.9357e-09, 1.3323e-15, 1.8e-05]]
      5. [[0.0, 0.01292872, 0.00024493], [-0.0022564403, 0.003165, 0.039578], [-0.0062265019, 0.003379, 0.006837], [-0.0001822392, 0.0012, 0.001719], [4.349e-06, 0.001057, 0.001217], [-9.5779e-06, 0.000319, 0.000313], [1.689e-07, 0.000184, 0.000182], [-3.396e-07, 4.4e-05, 6.1e-05], [3.3e-09, 2.5e-05, 3.9e-05], [-1.184e-08, 5.7732e-15, 3.9e-05]]
      6. [[0.0, 0.00559027, 0.00013143], [-0.0004334136, 0.001087, 0.017067], [-0.0011935056, 0.001442, 0.00287], [-3.51264e-05, 0.000412, 0.000987], [1.3807e-06, 0.000353, 0.00072], [-3.3135e-06, 0.000134, 0.000158], [3.92e-08, 9e-05, 0.000104], [-9.26e-08, 3.9e-05, 3.2e-05], [-1.5e-09, 2.6e-05, 1.8e-05], [-3.3972e-09, 2.2968e-15, 1.8e-05]]
      7. [[0.0, 0.00362614, 0.00014787], [-0.0006394678, 0.002049, 0.011169], [-0.0017683677, 0.002587, 0.002225], [-5.52099e-05, 0.00069, 0.00094], [1.0905e-06, 0.000517, 0.00061], [-3.0171e-06, 0.000117, 0.000152], [1.97e-08, 7.1e-05, 9.9e-05], [-8.19e-08, 4.4e-05, 3.9e-05], [-6e-10, 2.8e-05, 2.5e-05], [-3.0564e-09, 6.2172e-15, 2.5e-05]]
      8. [[0.0, 0.00277892, 9.533e-05], [-0.0003551812, 0.001611, 0.008635], [-0.0009822322, 0.001748, 0.001783], [-3.00855e-05, 0.00054, 0.000532], [2.262e-07, 0.000439, 0.000309], [-8.891e-07, 7.9e-05, 0.000111], [-7.4e-09, 3.3e-05, 5.4e-05], [-2.78e-08, 8e-06, 3.3e-05], [-1.6e-09, 7e-06, 1.1e-05], [-4.0932e-09, 3.5527e-15, 1.1e-05]]
      9. [[0.0, 0.00316489, 9.979e-05], [-0.0003834797, 0.001772, 0.009853], [-0.0010583867, 0.001614, 0.001938], [-3.16664e-05, 0.000303, 0.000519], [-1.36e-08, 0.000279, 0.000282], [-7.185e-07, 0.000121, 0.000122], [6.7e-09, 6.4e-05, 7.5e-05], [-4.31e-08, 2.2e-05, 3e-05], [4e-09, 1.3e-05, 1.6e-05], [-3.666e-09, 2.6645e-15, 1.6e-05]]
      10. [[-346.3090182171, 0.001107, 0.002312], [-5.10377e-05, 0.000678, 0.000866], [-5.3893e-06, 0.000142, 0.000137], [-1.27e-08, 0.000132, 9.4e-05], [-7.72e-08, 4e-05, 4.7e-05], [-9.5e-09, 2.4e-05, 3.1e-05], [-1e-10, 1e-05, 1.7e-05], [-6e-10, 5e-06, 1e-05], [4.0041e-10, 2.6645e-15, 1e-05]]
      11. [[-346.3090681969, 0.000344, 0.001308], [-7.4684e-06, 0.000209, 0.000458], [-7.522e-07, 0.000236, 0.000203], [8.76e-08, 0.000154, 0.000119], [-1.344e-07, 1.5e-05, 1.9e-05], [-1.1e-09, 9e-06, 1.1e-05], [-3.1737e-09, 5.3291e-15, 1.1e-05]]
      12. [[-346.3090766527, 4.9e-05, 0.000291], [-2.084e-07, 6.1e-05, 6.8e-05], [-1.02e-08, 5.1e-05, 5.9e-05], [-1.07e-08, 1.8e-05, 2.5e-05], [-4.3e-09, 1.1e-05, 1.2e-05], [-1.3383e-09, 3.1086e-15, 5.3627e-17]]
    • Scf energies ( eV, array[12])
      1. -9423.257289327425
      2. -9423.421532077422
      3. -9423.46481994876
      4. -9423.500363732026
      5. -9423.52197419769
      6. -9423.534635110927
      7. -9423.54371228475
      8. -9423.54719833529
      9. -9423.549139867615
      10. -9423.549387763333
      11. -9423.549443818785
      12. -9423.549452526428
  • 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, 0.0301378194, 0.0082938256, 0.0518596937, 0.0192508352]
    2. [-0.0060358105, 0.0070816409, 0.0022941171, 0.1025771106, 0.0246994012]
    3. [-0.0015908038, 0.0049827185, 0.0012812362, 0.1576898002, 0.0358568583]
    4. [-0.0013062098, 0.0072802891, 0.0017013588, 0.1669479547, 0.0358568583]
    5. [-0.0007941668, 0.0055982649, 0.0015377031, 0.0982209, 0.0208061029]
    6. [-0.000465284, 0.0032899891, 0.0008274571, 0.0813257755, 0.0214065968]
    7. [-0.0003335739, 0.0026111999, 0.0006458973, 0.0631714333, 0.0161436544]
    8. [-0.0001281086, 0.0024583183, 0.0005579947, 0.0709352289, 0.0149322511]
    9. [-7.13562e-05, 0.0007785094, 0.0002386422, 0.0145868396, 0.0031166881]
    10. [-9.1114e-06, 0.0003067512, 9.89754e-05, 0.0040369452, 0.0010309196]
    11. [-2.0543e-06, 0.0002039101, 4.90043e-05, 0.0007140575, 0.0002769327]

  • Displacement ( delta angstrom, array[42, 16, 3])
    1. [[-0.05543, -0.212499, 0.144002], [0.041523, 0.16155, -0.109483], [0.026627, 0.104387, -0.070272], [0.032355, 0.127799, -0.085892], [0.00857, 0.03344, -0.022541], [-0.022275, -0.089068, 0.059825], [-0.024035, -0.096297, 0.064623], [0.001805, 0.005747, -0.003958], [0.133899, -0.476702, 0.065214], [-0.081139, -0.308669, 0.209896], [-0.299122, -0.160297, 0.365767], [0.055038, 0.21723, -0.145768], [0.012719, 0.050403, -0.033865], [-0.044281, -0.176312, 0.118478], [-0.047889, -0.191056, 0.128261], [-0.002425, -0.011494, 0.007543]]
    2. [[-1.7e-05, 0.002768, -0.003363], [-0.023944, -0.093706, 0.063522], [0.011823, 0.046743, -0.030683], [0.019132, 0.074046, -0.04916], [-0.005935, -0.025932, 0.01738], [-0.023254, -0.093554, 0.062458], [0.003955, 0.015827, -0.010763], [0.024569, 0.097995, -0.065323], [0.322509, 0.392815, 0.174221], [-0.105989, -0.405745, 0.270416], [-0.202764, 0.078602, -0.49505], [0.03003, 0.116236, -0.077158], [-0.013963, -0.05909, 0.039471], [-0.049773, -0.199153, 0.132998], [0.004154, 0.017585, -0.012196], [0.035125, 0.14129, -0.094172]]
    3. [[-0.21525, -0.07666, -0.195074], [0.037235, 0.016429, 0.044872], [0.016406, 0.078523, 0.120665], [0.097123, 0.049035, 0.105148], [0.132724, -0.030443, 0.003941], [0.058455, -0.05715, -0.058188], [-0.035473, -0.017129, -0.038989], [-0.045829, 0.061486, 0.069011], [-0.409873, -0.045243, -0.201721], [-0.082616, -0.233621, -0.418636], [-0.380483, -0.033407, -0.180396], [0.145983, 0.066654, 0.149663], [0.221804, -0.065347, -0.013358], [0.069727, -0.104923, -0.118606], [-0.110823, -0.038424, -0.098018], [-0.14189, 0.102257, 0.09124]]
    4. [[-0.001875, 0.007137, -0.009339], [0.03087, 0.11784, -0.078772], [-0.008567, -0.033219, 0.025818], [-0.021001, -0.089004, 0.062584], [-0.004339, -0.027687, 0.018275], [0.022211, 0.082697, -0.057348], [-0.000274, 0.001767, -0.002126], [-0.023636, -0.088435, 0.061705], [0.41814, 0.253807, 0.123749], [-0.12126, -0.460913, 0.300505], [-0.33658, 0.112388, -0.378784], [-0.02211, -0.097501, 0.069536], [-0.001351, -0.023642, 0.014749], [0.050963, 0.195015, -0.134545], [0.003677, 0.023166, -0.018], [-0.034825, -0.124126, 0.086641]]
    5. [[0.000725, -0.003356, 0.00175], [0.000291, -0.001867, 0.000338], [-0.000489, -0.002147, 0.002034], [0.044033, 0.175881, -0.11708], [-0.041282, -0.162642, 0.109421], [-0.001854, -0.004585, 0.002853], [0.042556, 0.171843, -0.11555], [-0.044172, -0.172101, 0.115818], [-0.03705, -0.048472, -0.018199], [0.015684, 0.056118, -0.037186], [0.025494, -0.013064, 0.058594], [0.092224, 0.366214, -0.244586], [-0.093513, -0.371952, 0.249548], [-0.006615, -0.023806, 0.015388], [0.094154, 0.37693, -0.253309], [-0.089233, -0.34681, 0.233385]]
    6. [[-0.284094, 0.120341, 0.069867], [-0.168929, 0.103904, 0.092224], [-0.049069, -0.071187, -0.127526], [0.064386, -0.122032, -0.159237], [0.04489, -0.036834, -0.033786], [0.1806, 0.008412, 0.078174], [0.167432, 0.013521, 0.082131], [0.128724, -0.060089, -0.036923], [-0.372219, 0.134051, 0.064082], [-0.222806, 0.034282, -0.034048], [-0.369671, 0.14108, 0.058304], [0.041341, -0.125926, -0.172428], [-0.118066, 0.023316, 0.001312], [0.171358, 0.047286, 0.131284], [0.185758, 0.016646, 0.094465], [0.352456, -0.157964, -0.089875]]
    7. [[0.001005, 0.008403, -0.004991], [0.015728, 0.068007, -0.047152], [-0.059402, -0.228682, 0.153405], [-0.003705, -0.016586, 0.010524], [0.028148, 0.10716, -0.072866], [-0.035838, -0.150327, 0.101146], [0.025322, 0.097967, -0.064803], [-0.002931, -0.012446, 0.009707], [0.050214, -0.027504, -0.014722], [-0.007615, -0.021478, 0.016707], [-0.051941, 0.022251, 0.019261], [0.076286, 0.294839, -0.196796], [0.106081, 0.42021, -0.282375], [-0.040004, -0.166838, 0.112286], [0.103657, 0.412442, -0.276906], [0.0785, 0.304394, -0.203384]]
    8. [[-0.052244, 0.01368, 0.00033], [0.209049, 0.118122, 0.252726], [0.200617, -0.067044, -0.019566], [-0.03523, -0.002897, -0.01684], [-0.120618, 0.0731, 0.061101], [-0.224377, 0.038905, -0.022723], [-9.7e-05, -0.058956, -0.090622], [0.031986, -0.142465, -0.198751], [-0.331563, 0.074606, -0.002798], [0.136685, -0.247894, -0.310891], [-0.331613, 0.088798, -0.010287], [-0.265961, -0.063393, -0.201849], [-0.058517, 0.051677, 0.04444], [-0.231384, 0.063176, 0.010648], [0.196862, -0.000813, 0.061391], [-0.049826, -0.105153, -0.181281]]
    9. [[-0.025333, 0.02916, 0.033442], [0.013755, 0.022456, 0.039111], [-0.009064, 0.071437, 0.103433], [-0.263123, 0.130437, 0.094689], [-0.225401, -0.116165, -0.257329], [0.006665, -0.073118, -0.107068], [0.296193, -0.167534, -0.137976], [0.212419, 0.079621, 0.198578], [-0.04624, 0.032557, 0.032074], [-0.008145, 0.007051, 0.007092], [-0.045555, 0.034006, 0.030931], [-0.136643, 0.162906, 0.189629], [-0.089092, -0.170326, -0.285946], [-0.06123, 0.183933, 0.250827], [0.197319, -0.196343, -0.217024], [0.062333, 0.139849, 0.232337]]
    10. [[0.000143, 0.000358, -0.000287], [0.000101, 0.000377, -0.000404], [0.021307, 0.084217, -0.05641], [-0.015342, -0.060208, 0.040529], [0.030993, 0.122898, -0.082586], [-0.020409, -0.081003, 0.054284], [0.030113, 0.119163, -0.080056], [-0.015824, -0.062589, 0.042311], [0.00096, 0.017774, 0.006559], [-0.005101, -0.019035, 0.013099], [0.004273, -0.000142, -0.018535], [-0.11474, -0.453766, 0.304334], [-0.017262, -0.069055, 0.046082], [-0.119531, -0.47435, 0.318386], [-0.014928, -0.058909, 0.03932], [-0.104433, -0.412174, 0.276815]]
    11. [[0.000513, 0.003477, -0.002097], [0.006831, 0.027184, -0.018404], [-0.040805, -0.161167, 0.108118], [0.017194, 0.067565, -0.045037], [0.004003, 0.015145, -0.00966], [0.024781, 0.099213, -0.066563], [0.000691, 0.001988, -0.001597], [0.014838, 0.057787, -0.039343], [0.01515, -0.006314, -0.00523], [-0.003558, -0.012932, 0.008551], [-0.015751, 0.008336, 0.004416], [-0.018874, -0.074861, 0.050341], [-0.114446, -0.456187, 0.30626], [-0.125228, -0.496398, 0.333017], [-0.098653, -0.39391, 0.264628], [0.000136, -0.000203, -0.000455]]
    12. [[-0.119681, 0.063194, 0.047666], [-0.168412, -0.067499, -0.162967], [0.050081, -0.003879, 0.012194], [0.054771, 0.111079, 0.18679], [0.111428, 0.127192, 0.231833], [-0.175129, 0.011145, -0.04833], [0.153994, -0.142106, -0.153837], [0.105527, -0.097829, -0.105718], [0.06625, 0.026619, 0.050354], [-0.251866, 0.241372, 0.259259], [0.064345, 0.012721, 0.057669], [-0.008232, 0.102477, 0.148909], [0.430571, 0.009065, 0.170918], [-0.165274, -0.00323, -0.072031], [0.387498, -0.079076, 0.025294], [-0.006888, -0.058345, -0.086543]]
    13. [[-0.000208, -0.000281, 0.000242], [0.000273, 0.001153, -0.000838], [0.000556, 0.001939, -0.001411], [0.018707, 0.074171, -0.049568], [0.01097, 0.043543, -0.029138], [-0.002092, -0.008472, 0.005598], [-0.013763, -0.054979, 0.036863], [-0.015973, -0.063166, 0.042373], [0.000979, 0.004091, 0.002023], [-0.005061, -0.01878, 0.012728], [7.5e-05, -0.000182, -0.004475], [-0.124078, -0.4908, 0.32901], [-0.072991, -0.289945, 0.194477], [0.018216, 0.072117, -0.048489], [0.091161, 0.361187, -0.24248], [0.108854, 0.43035, -0.288575]]
    14. [[0.00044, 0.001803, -0.001204], [0.004689, 0.017896, -0.01191], [-0.021391, -0.083854, 0.056319], [0.023835, 0.094634, -0.063502], [-0.00621, -0.024783, 0.016601], [-0.018516, -0.073879, 0.049613], [0.001755, 0.0072, -0.004845], [0.022832, 0.090259, -0.060619], [0.00251, 0.000456, -0.001628], [-0.003756, -0.015691, 0.009879], [-0.002284, 0.002617, -0.000224], [-0.112563, -0.444764, 0.297868], [0.028505, 0.113555, -0.076098], [0.113579, 0.450295, -0.302306], [-0.016706, -0.065492, 0.043797], [-0.116412, -0.460621, 0.308754]]
    15. [[0.000216, 0.000501, -0.000359], [0.000239, 0.001002, -0.000627], [-0.001777, -0.006715, 0.004531], [-0.01362, -0.055186, 0.036507], [0.022556, 0.089487, -0.059867], [-0.005541, -0.020405, 0.013616], [-0.01779, -0.070779, 0.047368], [0.016657, 0.065578, -0.043471], [0.005481, -0.004576, -0.00192], [0.001804, 0.006358, -0.004408], [-0.006285, 0.002214, 0.003397], [0.074878, 0.295544, -0.19868], [-0.128503, -0.508698, 0.341389], [0.029238, 0.117655, -0.07905], [0.09975, 0.39601, -0.266069], [-0.088494, -0.349972, 0.235238]]
    16. [[0.005733, -0.010529, -0.013343], [-0.003684, 0.00886, 0.011796], [-0.001227, 0.002519, 0.00282], [-0.192467, 0.207868, 0.238369], [-0.009737, -0.055818, -0.088065], [0.278194, -0.020374, 0.074782], [-0.045341, 0.05749, 0.069051], [-0.083962, -0.187479, -0.31143], [0.039286, -0.01278, -0.009772], [-0.01256, 0.014012, 0.015594], [0.03829, -0.018297, -0.006531], [-0.006009, 0.269479, 0.395312], [0.10153, -0.095729, -0.097635], [0.286023, -0.015928, 0.08045], [0.061858, 0.079655, 0.139978], [0.131616, -0.285688, -0.373179]]
    17. [[3e-05, 0.000111, -4.7e-05], [-0.000745, -0.002869, 0.001906], [0.000616, 0.002274, -0.001569], [-0.005017, -0.020476, 0.013554], [0.01504, 0.059802, -0.040037], [-0.019651, -0.077385, 0.051866], [0.020262, 0.079981, -0.05371], [-0.009919, -0.039136, 0.026469], [0.002301, -0.002239, -0.000744], [0.000849, 0.003302, -0.00217], [-0.002773, 0.000801, 0.001708], [0.035717, 0.140907, -0.094647], [-0.092772, -0.367011, 0.246292], [0.110849, 0.440581, -0.295771], [-0.121306, -0.481568, 0.323213], [0.06274, 0.24913, -0.166724]]
    18. [[-0.036048, 0.021845, 0.018392], [0.015467, -0.019034, -0.022116], [0.022529, -0.007031, -0.001953], [0.057382, 0.010573, 0.037299], [0.001641, -0.08875, -0.131578], [-0.173485, 0.002704, -0.061084], [-0.060932, 0.107217, 0.136752], [0.076986, -0.00955, 0.014719], [-0.010969, 0.015066, 0.015863], [-0.03789, 0.024748, 0.02186], [-0.011647, 0.013151, 0.01723], [0.291546, 0.071513, 0.217125], [0.357469, -0.23431, -0.215103], [-0.18123, -0.036282, -0.12269], [0.179553, 0.185157, 0.343233], [0.501356, -0.177898, -0.075993]]
    19. [[0.158149, -0.143288, -0.150924], [-0.139783, 0.128406, 0.135955], [-0.157952, 0.038764, -0.001905], [0.089475, -0.025375, -0.004207], [0.012363, -0.013087, -0.01483], [-0.07413, 0.039503, 0.031018], [0.104602, -0.045411, -0.028365], [-0.043955, -0.021736, -0.048671], [0.187713, -0.104396, -0.119192], [0.096874, -0.066251, -0.061183], [0.179491, -0.137648, -0.096964], [0.450319, 0.072217, 0.278582], [0.035738, -0.025276, -0.024727], [-0.132673, 0.255698, 0.331271], [0.389931, 0.029567, 0.19061], [-0.043899, -0.028803, -0.060052]]
    20. [[0.077347, -0.046591, -0.039008], [-0.047904, 0.052488, 0.059146], [-0.067551, -0.010668, -0.041481], [-0.091794, 0.028778, 0.008424], [0.047328, 0.042533, 0.081208], [0.006444, -0.042767, -0.061321], [-0.018178, 0.005095, 0.000632], [0.071323, 0.013734, 0.047438], [-0.00283, -0.031014, -0.035647], [0.104162, -0.084219, -0.084243], [0.000268, -0.02106, -0.042576], [-0.340598, -0.032657, -0.177437], [0.231337, -0.023581, 0.051728], [0.070737, -0.277969, -0.387404], [-0.204163, -0.044144, -0.14212], [0.604495, -0.200642, -0.072116]]
    21. [[0.011364, -0.005363, -0.003998], [-0.011685, 0.006377, 0.005157], [0.000512, -0.000847, -0.001047], [-0.019971, 0.00426, -0.001176], [-0.018553, 0.007606, 0.00438], [0.012076, -0.032551, -0.043974], [0.037654, 0.015192, 0.036836], [-0.006974, 0.005765, 0.005942], [-0.010683, -0.002671, -0.00419], [0.014929, -0.011624, -0.010495], [-0.011307, 0.001534, -0.004759], [0.002947, 0.010958, 0.017478], [-0.265184, 0.10403, 0.055189], [0.105048, -0.385904, -0.535381], [0.45147, 0.131313, 0.365054], [-0.293685, 0.121899, 0.071424]]
    22. [[0.029728, 0.114586, -0.077414], [-0.01326, -0.05184, 0.035007], [-0.000146, 0.00059, -0.000585], [9.6e-05, -0.000172, 0.000281], [-0.000263, -0.00034, 0.000497], [1.8e-05, 0.000157, -8.7e-05], [0.000135, 0.00055, -0.000661], [0.000301, 0.000995, -0.000683], [0.334231, -0.502283, -0.279373], [-0.065578, -0.246876, 0.167683], [-0.409916, 0.204948, 0.479749], [-0.001187, -0.010922, 0.008985], [-0.000479, 0.003352, -0.001482], [-0.000916, -0.002811, 0.002703], [-0.002206, -0.002969, 0.000149], [0.000629, -0.006211, 0.003162]]
    23. [[0.023671, -0.004809, 0.001192], [-0.02211, 0.005699, 0.00035], [0.012279, -0.006137, -0.004476], [-0.047402, -0.00294, -0.0222], [0.051538, -0.02448, -0.017102], [0.006332, 0.00615, 0.011559], [0.015345, 0.017974, 0.032606], [-0.02967, 0.010114, 0.003879], [-0.043003, -0.002715, -0.002611], [0.036749, -0.025063, -0.02073], [-0.041279, 0.014609, -0.010272], [-0.420711, -0.103468, -0.3131], [0.603823, -0.238676, -0.128574], [-0.01999, 0.103283, 0.146243], [0.202762, 0.070831, 0.181633], [-0.349816, 0.139931, 0.07683]]
    24. [[-0.092253, -0.047157, -0.105252], [0.017232, 0.032855, 0.055248], [0.059387, 0.011459, 0.039956], [-0.004187, -0.01035, -0.017057], [-0.005051, -0.010275, -0.017258], [0.003501, -0.000593, 0.000444], [-0.020007, 0.010051, 0.007448], [0.021492, -0.006876, -0.002229], [0.43153, -0.010188, -0.034023], [-0.425465, 0.398701, 0.425317], [0.388715, -0.175677, 0.076138], [-0.181905, -0.062701, -0.162182], [-0.036623, 0.000715, -0.012467], [0.012161, -0.037974, -0.052113], [-0.032973, 0.007746, -0.000747], [0.013332, -0.001737, 0.002629]]
    25. [[-0.13785, 0.072305, 0.05395], [0.259798, -0.059646, 0.0105], [-0.321291, 0.082201, 0.000708], [-0.125761, -0.042211, -0.11019], [0.111535, 0.014885, 0.064157], [0.002621, 0.036022, 0.054651], [0.013318, -0.068308, -0.09674], [-0.040263, 0.005766, -0.006405], [0.307618, -0.051997, 0.027859], [-0.032138, -0.046839, -0.082238], [0.305797, -0.065325, 0.034909], [0.19459, 0.050189, 0.147745], [0.300223, -0.051839, 0.035885], [0.02739, -0.022943, -0.024042], [0.469129, 0.049748, 0.250338], [0.234178, -0.113731, -0.08205]]
    26. [[0.02824, 0.002941, 0.015009], [-0.021215, -0.016096, -0.03183], [0.004924, 0.083361, 0.125957], [0.042608, -0.005003, 0.00858], [0.04696, -0.034653, -0.034044], [0.005254, -0.011735, -0.01552], [-0.040006, -0.021917, -0.047675], [-0.039195, 0.00198, -0.01174], [-0.101402, -0.009394, -0.00086], [0.036769, -0.00991, 0.000442], [-0.089503, 0.037315, -0.031407], [-0.396387, -0.127028, -0.338706], [-0.406606, 0.138903, 0.054302], [-0.03674, 0.146968, 0.205189], [0.338034, 0.081953, 0.249062], [0.411248, -0.181753, -0.116199]]
    27. [[-0.05838, 0.014255, -0.000944], [0.096868, -0.013544, 0.016513], [-0.051032, -0.129868, -0.21251], [0.16657, 0.058608, 0.150168], [-0.173193, 0.093986, 0.074994], [0.067376, -0.172299, -0.23138], [0.158423, 0.025202, 0.097066], [-0.279058, 0.114765, 0.065609], [0.134561, -0.009877, 0.002767], [-0.08588, 0.057166, 0.049258], [0.126344, -0.041079, 0.021817], [-0.244756, -0.045375, -0.160809], [0.050256, 0.012727, 0.036998], [-0.049082, 0.291283, 0.416128], [0.203242, 0.034873, 0.128431], [0.345092, -0.140153, -0.077542]]
    28. [[0.008152, -0.052823, 0.019049], [0.007349, -0.012479, 0.0047], [-0.002135, 0.001328, 0.002069], [-0.005132, -0.00373, -0.00922], [-0.006326, 0.004993, 0.004091], [0.004062, 0.002196, 0.005166], [0.003148, -0.004536, -0.005869], [-0.011707, 0.004462, 0.001723], [0.360725, 0.045778, 0.070607], [0.080877, 0.653997, -0.25449], [-0.57031, 0.126471, -0.110651], [0.031205, -0.014453, 0.036533], [0.040738, -0.01231, -0.005379], [0.008605, -0.012606, -0.012198], [0.019269, -0.001561, 0.005903], [0.030678, -0.01401, -0.007605]]
    29. [[0.073505, -0.029699, -0.044329], [0.036252, -0.010177, -0.007466], [-0.006781, 0.005966, 0.006085], [-0.020137, -0.016746, -0.032083], [-0.023572, 0.016839, 0.016533], [0.015423, 0.008402, 0.018218], [0.01103, -0.01732, -0.021569], [-0.043791, 0.015984, 0.007477], [-0.559808, 0.220061, -0.000321], [-0.281229, 0.188565, 0.554524], [-0.30997, 0.061545, 0.145566], [0.137661, 0.029359, 0.081796], [0.148764, -0.0491, -0.016597], [0.033124, -0.039258, -0.047063], [0.073406, -0.003391, 0.022224], [0.11501, -0.048755, -0.029804]]
    30. [[-0.008758, -0.031259, -0.048677], [-0.012209, -0.00057, -0.005236], [0.020625, -0.024773, -0.029153], [-0.042908, 0.008434, -0.00356], [0.045872, -0.001006, 0.015737], [0.008079, -0.022422, -0.030379], [-0.046217, 0.003499, -0.012164], [0.022523, 0.00921, 0.022183], [0.150036, 0.600765, 0.222929], [0.07795, -0.122407, -0.165028], [-0.028171, -0.03925, 0.653864], [0.041884, 0.034774, 0.067874], [-0.083858, 0.052697, 0.04706], [-0.025379, 0.106891, 0.149739], [0.082483, 0.043328, 0.095554], [-0.011811, 0.027137, 0.036]]
    31. [[0.014876, 0.003651, 0.010868], [0.011048, 0.017297, 0.029784], [0.01049, -0.070621, -0.101185], [-0.107235, 0.029772, 0.004007], [0.134647, -0.007274, 0.039807], [0.005907, -0.065326, -0.095139], [-0.117306, 0.023136, -0.009639], [0.09831, 0.007295, 0.047874], [-0.162259, -0.306108, -0.132369], [-0.122665, 0.170396, 0.210298], [-0.069201, 0.033005, -0.361121], [0.091473, 0.094433, 0.175287], [-0.273445, 0.160715, 0.136806], [-0.090751, 0.294743, 0.404994], [0.13135, 0.105075, 0.205865], [-0.152779, 0.118913, 0.119677]]
    32. [[-0.024604, 0.015797, 0.013873], [-0.069634, 0.01606, -0.002704], [0.190489, -0.028261, 0.030033], [-0.051128, -0.04327, -0.08385], [-0.1206, 0.064774, 0.05118], [0.106942, -0.006735, 0.030186], [-0.116569, -0.051242, -0.120183], [-0.05963, 0.062979, 0.071282], [0.14434, -0.183904, -0.043231], [0.075077, -0.124149, -0.154448], [0.184869, -0.030677, -0.146674], [0.354101, 0.056086, 0.217296], [0.386134, -0.12603, -0.042723], [0.128361, -0.002638, 0.044203], [0.375276, 0.081061, 0.261803], [0.351917, -0.091972, -0.00422]]
    33. [[-0.007802, -0.004602, -0.009672], [0.020637, 0.015071, 0.030174], [-0.014317, -0.193698, -0.293929], [0.122938, 0.116866, 0.220626], [0.064323, -0.119671, -0.154144], [-0.033535, 0.209579, 0.299652], [-0.11302, -0.115472, -0.214549], [-0.036156, 0.102922, 0.139596], [-0.014234, 0.013745, -0.004342], [-0.047259, 0.046764, 0.050698], [-0.018755, -0.003345, 0.006776], [-0.361988, -6.1e-05, -0.137023], [-0.206525, -0.029086, -0.120761], [0.086399, -0.239983, -0.325258], [0.289583, -0.0157, 0.085503], [0.154576, 0.037027, 0.113487]]
    34. [[-0.021653, 0.010676, 0.007483], [-0.028067, 0.006924, -0.000395], [0.230705, -0.063185, -0.006798], [-0.251334, 0.003243, -0.089869], [0.298353, -0.098473, -0.034539], [-0.148581, 0.063195, 0.038295], [0.260566, -0.004979, 0.090556], [-0.338381, 0.100484, 0.022145], [0.072684, -0.092915, -0.014598], [0.010385, -0.041551, -0.057521], [0.094744, -0.009028, -0.071339], [0.162909, 0.118968, 0.238942], [-0.30604, 0.136879, 0.089136], [-0.139119, -0.050437, -0.127371], [-0.135634, -0.127405, -0.240698], [0.331959, -0.175029, -0.13525]]
    35. [[0.011316, -0.029408, -0.038991], [0.003066, -0.001619, -0.001206], [-0.002881, 0.000228, -0.000765], [-0.000649, 0.000905, 0.001106], [-9.8e-05, 0.000183, 0.000235], [6e-05, -3.6e-05, -3.1e-05], [-1.6e-05, -9.3e-05, -0.000145], [0.000687, -0.000128, 7e-05], [-0.06124, -0.246557, 0.620185], [-0.271945, -0.029056, -0.148782], [0.173215, 0.648609, 0.016782], [0.012172, -0.010194, -0.010612], [0.000154, -0.000441, -0.000603], [0.001432, 2.4e-05, 0.000581], [-0.001314, 0.001393, 0.001578], [-0.001454, -0.000281, -0.000982]]
    36. [[-0.020001, -0.076698, 0.051929], [6.2e-05, 0.000286, -0.000189], [9.5e-05, 0.000341, -0.00023], [1.3e-05, 9.6e-05, -5.1e-05], [-1.8e-05, -6.6e-05, 4.5e-05], [-6e-06, -2.6e-05, 1.6e-05], [0.0, -5e-06, 4e-06], [-2.2e-05, -7.7e-05, 4.9e-05], [0.050222, 0.246054, -0.658512], [-0.005077, -0.01596, 0.01026], [0.191121, 0.675406, 0.035078], [0.000267, 0.000547, -0.000519], [1.9e-05, 8e-05, -5.2e-05], [4.7e-05, 0.000179, -0.000121], [1.4e-05, 5.4e-05, -3.5e-05], [-2.2e-05, -0.000129, 0.000121]]
    37. [[-0.072592, -0.017478, -0.053824], [-2.2e-05, 0.000288, 0.00043], [0.000925, -0.000441, -0.000312], [-0.001301, 0.001172, 0.001257], [-0.000126, -0.000263, -0.000441], [-0.00013, 2.1e-05, -1.8e-05], [-5.1e-05, 3.9e-05, 4e-05], [-1.8e-05, -6e-06, -1.6e-05], [-0.026165, -0.082452, 0.18477], [0.831387, 0.089648, 0.45555], [0.047975, 0.200285, -0.004681], [0.016353, -0.013482, -0.013928], [0.002306, 0.003198, 0.005635], [0.001166, -3.4e-05, 0.000388], [0.000318, -0.000295, -0.000317], [0.000356, 0.000604, 0.001035]]
    38. [[-0.000606, -6.2e-05, -0.000321], [0.000196, -2.1e-05, 4.3e-05], [0.000531, -0.000187, -7.9e-05], [0.004989, -0.00603, -0.007117], [0.01949, 0.025044, 0.04467], [-0.040279, 0.003192, -0.010362], [0.027971, -0.024388, -0.025825], [0.003903, 0.006735, 0.011518], [0.000123, -0.000878, 0.001239], [0.006182, 0.000921, 0.003756], [0.000708, 0.001382, -0.000251], [-0.080068, 0.073808, 0.079948], [-0.221168, -0.295132, -0.523228], [0.486518, -0.040762, 0.121874], [-0.323941, 0.287801, 0.307097], [-0.06211, -0.078091, -0.139887]]
    39. [[-0.000334, -0.000258, -0.000506], [1.7e-05, 4e-06, 1.3e-05], [-0.000373, 0.000168, 0.000107], [0.004703, -0.006056, -0.00726], [0.019364, 0.026095, 0.046187], [0.002921, -0.002446, -0.002548], [-0.037329, 0.033356, 0.035674], [-0.005495, -0.009963, -0.016929], [-0.000377, -0.001648, 0.00398], [0.004642, 0.000737, 0.002888], [0.001151, 0.00421, 5.2e-05], [-0.078132, 0.072136, 0.078187], [-0.222135, -0.297389, -0.52695], [-0.027296, 0.004574, -0.003442], [0.429699, -0.382406, -0.408326], [0.089308, 0.112425, 0.201331]]
    40. [[-0.000553, -0.000229, -0.000542], [-0.000136, 4.7e-05, 1.9e-05], [0.001779, -0.000706, -0.000378], [0.007069, -0.008041, -0.009333], [0.006642, 0.014022, 0.023401], [0.067212, -0.00612, 0.016116], [0.006072, -0.009271, -0.01153], [0.014699, 0.019609, 0.03478], [2e-05, -0.001639, 0.003283], [0.005458, 0.001033, 0.003641], [0.001358, 0.003492, -0.000125], [-0.100442, 0.092617, 0.100334], [-0.101207, -0.14075, -0.247916], [-0.751359, 0.063667, -0.187197], [-0.099088, 0.092231, 0.100191], [-0.178931, -0.221794, -0.398241]]
    41. [[-1.1e-05, -0.000102, -0.000156], [0.000346, -0.000194, -0.000156], [-0.002776, 0.001861, 0.001721], [0.005172, -0.004865, -0.005309], [0.00229, 0.00571, 0.00937], [0.03085, -0.001745, 0.008985], [0.025518, -0.021118, -0.021878], [-0.028293, -0.032203, -0.058682], [-0.000304, -0.000914, 0.002368], [0.002205, 0.000152, 0.001075], [0.000578, 0.00249, 7e-05], [-0.063114, 0.056834, 0.06101], [-0.038797, -0.055097, -0.096741], [-0.338652, 0.027513, -0.086139], [-0.259153, 0.229472, 0.244542], [0.301522, 0.367744, 0.66212]]
    42. [[-0.000886, -0.001027, -0.001824], [-0.00016, -0.000176, -0.000323], [0.002084, 0.001522, 0.00306], [0.050534, -0.045748, -0.049222], [-0.010108, -0.009983, -0.018684], [-0.01011, 0.001572, -0.001455], [-0.002816, 0.002856, 0.003196], [0.00014, 0.000645, 0.001012], [-0.000185, -0.006815, 0.016368], [0.012667, 0.002951, 0.009258], [0.006012, 0.01698, 0.000499], [-0.577925, 0.520765, 0.55919], [0.085401, 0.111161, 0.197862], [0.104484, -0.009633, 0.024881], [0.032155, -0.029157, -0.03137], [-0.003703, -0.005726, -0.009946]]
  • Frequencies ( 1/cm, array[42])
    1. 97.36
    2. 211.19
    3. 256.35
    4. 276.19
    5. 430.45
    6. 449.11
    7. 527.9
    8. 561.13
    9. 627.45
    10. 713.53
    11. 777.62
    12. 804.31
    13. 837.45
    14. 913.71
    15. 990.02
    16. 1006.29
    17. 1014.79
    18. 1043.41
    19. 1089.81
    20. 1098.69
    21. 1163.98
    22. 1170.44
    23. 1181.57
    24. 1202.27
    25. 1303.39
    26. 1328.58
    27. 1374.64
    28. 1465.03
    29. 1465.67
    30. 1477.74
    31. 1489.77
    32. 1534.59
    33. 1639.14
    34. 1663.95
    35. 2991.74
    36. 3061.73
    37. 3135.59
    38. 3169.52
    39. 3176.91
    40. 3192.81
    41. 3200.19
    42. 3210.53
  • Intensities
    • Ir ( km/mol, array[42])
      1. 4.05
      2. 0.16
      3. 2.28
      4. 0.67
      5. 0.0
      6. 0.85
      7. 5.65
      8. 5.63
      9. 0.41
      10. 22.06
      11. 43.88
      12. 13.95
      13. 0.02
      14. 7.25
      15. 0.01
      16. 0.56
      17. 0.27
      18. 1.37
      19. 34.27
      20. 25.64
      21. 2.16
      22. 0.8
      23. 11.48
      24. 3.04
      25. 235.71
      26. 6.77
      27. 31.74
      28. 6.31
      29. 9.55
      30. 37.21
      31. 6.21
      32. 104.58
      33. 18.43
      34. 83.36
      35. 56.85
      36. 39.36
      37. 20.06
      38. 1.73
      39. 10.82
      40. 18.56
      41. 5.82
      42. 5.22

  • 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 : 3372800000
    2. Wall time
      1. 0:08:57.666000
    3. Cpu time
      1. 4:46:45.312000