Entry: 324a34ee-003d-4d57-92cc-15a9bab200b2
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): C4H34O3

  • SMILES : [H]OC(=O)C(=O)C([H])([H])C([H])([H])[H]
  • Reduced SMILES : CCC(=O)C(=O)O
  • Kekulized SMILES : [H]OC(=O)C(=O)C([H])([H])C([H])([H])[H]
  • InChI : InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)

  • Charge : 0
  • Enthalpy ( hartree/particle): -381.12291824
  • Entropy : 0.0001346666443065571
  • Energy
    • Alpha
      • Homo ( eV): -7.0218434893824
      • Gap ( eV): 4.8651235330895
    • Beta
      • Homo ( eV): -7.0218434893824
      • Gap ( eV): 4.8651235330895
    • Total ( eV): -10373.835437616939
    • Free energy ( hartree/particle): -381.1630691
  • Orbitals
    • Homos ( array[1])
      1. 26
    • Energies ( eV, array[1, 128])
      1. [-522.3863467326922, -521.0765811360806, -520.9871373134212, -281.09477765605715, -280.0494522993614, -277.59789698605175, -277.4224107638643, -30.39938928830285, -28.64752031878385, -27.8904179525377, -21.36488291508225, -18.94339618225285, -17.6026096066842, -15.518353568779451, -13.674455695021349, -13.35314366035095, -13.005463793567099, -12.36656768397815, -12.18408813583285, -11.483503816335551, -11.18216493829185, -10.49110460356205, -9.9597478876907, -9.80766345664625, -9.217829474302452, -8.8585031347172, -7.0218434893824, -2.1567199562929, 1.22791375038125, 1.3211127441775001, 2.10531764993345, 2.89608049948645, 3.0295523431567, 3.6445296452867, 3.9667124442787, 5.156802369440451, 5.6438589504504, 6.713075903220051, 7.05822511119425, 8.24469592214435, 9.4865963244413, 11.3204259857309, 11.4873406216276, 11.85395961240625, 12.65968872373675, 13.697367681233448, 14.527668673264099, 14.8600829530349, 15.62937601978345, 16.536603597350453, 16.83429614979745, 17.220208012576553, 17.586745369200052, 17.7431291990824, 17.98571869680315, 18.27600975251655, 18.392909862691347, 18.64668323966765, 19.2568985494139, 20.0128308261029, 22.304818577479352, 23.00268175847165, 24.006781866816652, 24.871287569855152, 25.576797150046502, 26.4700924984679, 27.85969629881625, 28.34541952195875, 29.04105136937695, 31.39652328207505, 32.0328070986992, 32.31624088538, 34.1844113146027, 35.8646599186701, 36.842174503821255, 37.079702683922704, 37.53992883927335, 38.58789370031895, 39.68516559107515, 40.941732929914046, 42.57751813080975, 43.86771874157045, 44.6028887314663, 45.1203404295771, 46.50341349751345, 47.5457456018537, 47.81554648462445, 48.2592825406348, 48.62094905933435, 48.92696829560665, 49.411847965812605, 50.83905790030005, 50.91250142855, 51.8048715898797, 52.634709988364506, 53.84515402954365, 54.3353127084493, 57.620189477530154, 58.536043064158, 59.553204637327006, 61.97150763810555, 62.39241334205895, 62.805427744347845, 64.7940629751869, 67.07698933534171, 67.3261911996296, 69.75303857531385, 70.71360046757884, 71.20019445504295, 72.6894463474444, 72.99394174615391, 73.81123569613065, 75.46892606199161, 77.99871410732, 78.19760212065044, 78.8934788705341, 79.33579993452186, 80.37957424226975, 81.45477769975041, 83.6177018518347, 85.58094886042211, 86.25138296528401, 86.95079719522415, 91.5182553872517, 94.97619656525056, 97.71551227546395, 99.66613320138815, 102.4343201911396]
    • Molecular orbital symmetry ( array[1, 128])
      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']
    • Basis number : 128
    • Mo number : 128
  • Multiplicity : 1
  • Pressure ( atm): 1.0
  • Temperature ( kelvin): 298.15
  • Energies
    • Zero-point correction ( hartree/particle): 0.10002704
  • Partial charges
    • Mulliken
      1. -0.026279
      2. 0.053617
      3. -0.006797
      4. -0.142123
      5. 0.126312
      6. -0.194425
      7. -0.135485
      8. 0.025092
      9. 0.034298
      10. 0.02923
      11. 0.018724
      12. 0.032412
      13. 0.185423
    • Lowdin
      1. -0.043997
      2. -0.054871
      3. 0.05511
      4. -0.09644
      5. 0.046001
      6. -0.163119
      7. -0.007265
      8. 0.026801
      9. 0.028101
      10. 0.031887
      11. 0.035705
      12. 0.040823
      13. 0.101264
  • Total dipole moment ( a.u., array[2, 3])
    1. [0.0, 0.0, 0.0]
    2. [0.0117428675826, 0.41491465458520005, -1.2125400390215]
  • Number of atoms : 13

  • Coords
    • 3d ( angstroms, array[23, 13, 3])
      1. 5.854267
      2. 7.813407
      3. 6.990856
      4. 6.734252
      5. 6.650566
      6. 7.484731
      7. 7.901222
      8. 7.133144
      9. 8.31762
      10. 7.96314
      11. 7.060879
      12. 9.519508
      13. 9.067123
      14. 7.770206
      15. 7.515434
      16. 9.098496
      17. 7.807873
      18. 6.309254
      19. 10.021237
      20. 8.259488
      21. 8.309812
      22. 5.45369
      23. 8.396054
      24. 7.835719
      25. 6.420712
      26. 8.491139
      27. 6.334371
      28. 5.000554
      29. 7.423919
      30. 6.41504
      31. 6.150272
      32. 5.966824
      33. 8.118794
      34. 7.122554
      35. 6.09408
      36. 6.616688
      37. 10.711482
      38. 8.630421
      39. 7.732173
  • Mass ( daltons, array[13])
    1. 12.011
    2. 12.011
    3. 12.011
    4. 15.999
    5. 12.011
    6. 15.999
    7. 15.999
    8. 1.008
    9. 1.008
    10. 1.008
    11. 1.008
    12. 1.008
    13. 1.008
  • Elements
    • Number ( array[13])
      1. 6
      2. 6
      3. 6
      4. 8
      5. 6
      6. 8
      7. 8
      8. 1
      9. 1
      10. 1
      11. 1
      12. 1
      13. 1
    • Atom count : 13
    • Heavy atom count : 7
  • Core electrons ( array[13])
    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

  • Done : True
  • Scf
    • Targets ( array[23, 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]
      13. [1e-08, 1e-07, 5e-09]
      14. [1e-08, 1e-07, 5e-09]
      15. [1e-08, 1e-07, 5e-09]
      16. [1e-08, 1e-07, 5e-09]
      17. [1e-08, 1e-07, 5e-09]
      18. [1e-08, 1e-07, 5e-09]
      19. [1e-08, 1e-07, 5e-09]
      20. [1e-08, 1e-07, 5e-09]
      21. [1e-08, 1e-07, 5e-09]
      22. [1e-08, 1e-07, 5e-09]
      23. [1e-08, 1e-07, 5e-09]
    • Values ( list(23, [15, 13, 11, 12, 12, 12, 12, 13, 12, 12, 10, 10, 12, 12, 10, 10, 11, 10, 9, 7, 9, 9, 9], 3))
      1. [[0.0, 0.09959732, 0.00410098], [-0.145803703028, 0.05735622, 0.00242504], [-0.043432136398, 0.06672947, 0.00306432], [-0.086956340704, 0.04228179, 0.00170196], [-0.011915337938, 0.0148403, 0.00050575], [-0.0019170626, 0.000976, 0.003163], [1.95849e-05, 0.002569, 0.004084], [2.59735e-05, 0.001817, 0.002628], [-3.55125e-05, 0.000336, 0.000671], [6.768e-07, 0.000192, 0.000365], [-1.2266e-06, 0.000129, 0.000121], [6.81e-08, 0.000103, 0.000116], [-8.69e-08, 2.5e-05, 5.1e-05], [3.5e-09, 1.5e-05, 2.7e-05], [-6.9651e-09, 2.6645e-15, 5.301e-17]]
      2. [[0.0, 0.01045572, 0.00040054], [-0.0019623695, 0.001643, 0.029303], [-0.004582014, 0.005778, 0.012994], [0.0003201415, 0.006421, 0.010608], [-0.0005622162, 0.001717, 0.003445], [9.1562e-06, 0.001002, 0.00219], [-2.63034e-05, 0.000391, 0.00117], [6.132e-07, 0.000385, 0.000555], [-1.3692e-06, 0.000246, 0.000371], [1.691e-07, 0.000126, 0.000282], [-3.173e-07, 6e-06, 1.5e-05], [-9e-10, 3e-06, 9e-06], [-8.7869e-10, 3.5527e-15, 9e-06]]
      3. [[0.0, 0.0107296, 0.00038502], [-0.0016550827, 0.002742, 0.031705], [-0.0039967457, 0.005971, 0.01234], [0.0003643098, 0.00645, 0.009097], [-0.0005849983, 0.000373, 0.002274], [-8.734e-07, 0.000286, 0.001001], [-4.366e-06, 0.000299, 0.000454], [5.722e-07, 0.000212, 0.000332], [-7.926e-07, 2.1e-05, 5e-05], [3.4e-09, 1.2e-05, 2.6e-05], [-7.6327e-09, 2.6645e-15, 2.6e-05]]
      4. [[0.0, 0.01782529, 0.00030723], [-0.0012460403, 0.003089, 0.052586], [-0.0031995838, 0.004594, 0.005981], [5.38696e-05, 0.004618, 0.005675], [-0.0001606144, 0.00079, 0.001117], [-1.9302e-06, 0.000395, 0.000546], [-1.923e-07, 0.000267, 0.00043], [-5.131e-07, 4.5e-05, 0.000154], [-6.15e-08, 2.7e-05, 8.8e-05], [-2.49e-08, 1.7e-05, 4.9e-05], [-2.6e-09, 9e-06, 2.5e-05], [-3.9616e-09, 4.4409e-15, 2.5e-05]]
      5. [[0.0, 0.0176746, 0.00030378], [-0.0012264922, 0.002724, 0.052007], [-0.0032209791, 0.002935, 0.005614], [-5.82222e-05, 0.00342, 0.004258], [-8.097e-07, 0.001853, 0.002467], [-2.62063e-05, 0.000267, 0.000555], [-8.3e-09, 0.000266, 0.000412], [-6.064e-07, 0.000146, 0.000258], [4.05e-08, 5.5e-05, 0.000121], [-1.501e-07, 2.3e-05, 5e-05], [2.4e-09, 1.4e-05, 3.7e-05], [-5.2303e-09, 2.6645e-15, 3.7e-05]]
      6. [[0.0, 0.00575304, 0.00017522], [-0.0003562462, 0.001279, 0.017252], [-0.0009774953, 0.006357, 0.002502], [-4.28055e-05, 0.003573, 0.002703], [7.1881e-06, 0.001132, 0.00138], [-1.19823e-05, 9.6e-05, 0.00023], [1.92e-08, 7e-05, 0.000174], [-1.292e-07, 5e-05, 9.6e-05], [9.7e-09, 3.9e-05, 5.4e-05], [-1.75e-08, 1.3e-05, 3.1e-05], [9e-10, 6e-06, 2.2e-05], [-1.7159e-09, 3.1086e-15, 2.2e-05]]
      7. [[0.0, 0.00460678, 0.00014913], [-0.0004848576, 0.001617, 0.014176], [-0.001335076, 0.002991, 0.003024], [-4.49725e-05, 0.001792, 0.002538], [1.11547e-05, 0.000902, 0.001477], [-1.67366e-05, 0.000118, 0.000189], [1.65e-08, 5.5e-05, 0.00012], [-5.28e-08, 3e-05, 5.2e-05], [1.8e-09, 2.1e-05, 3.6e-05], [-5.9e-09, 6e-06, 1.7e-05], [-1e-10, 2e-06, 1e-05], [1.0276e-09, 3.9968e-15, 1e-05]]
      8. [[0.0, 0.00897177, 0.0003084], [-0.002530579911, 0.00832866, 0.00028824], [-0.002004248571, 0.02236587, 0.00075667], [-0.005132285779, 0.00293993, 9.633e-05], [-8.27975e-05, 0.000578, 0.001036], [-1.29879e-05, 0.000714, 0.000792], [-1.1713e-06, 0.000529, 0.000958], [-2.2597e-06, 0.000288, 0.000236], [-3.943e-07, 4e-05, 0.000119], [-1.5e-09, 3.7e-05, 6.9e-05], [-2.01e-08, 7e-06, 1.1e-05], [-1.4e-09, 6e-06, 8e-06], [1.6735e-10, 3.5527e-15, 8e-06]]
      9. [[0.0, 0.00840848, 0.00028548], [-0.0022644492, 0.002819, 0.026211], [-0.0062523101, 0.004174, 0.006163], [-0.0002140995, 0.001817, 0.003107], [1.4272e-05, 0.001351, 0.002296], [-2.29491e-05, 0.000159, 0.000297], [9.75e-08, 9.4e-05, 0.000188], [-2.355e-07, 7.3e-05, 0.0001], [1.44e-08, 5.1e-05, 5.8e-05], [-2.23e-08, 5e-06, 1.8e-05], [9e-10, 2e-06, 1e-05], [-2.0476e-09, 2.6645e-15, 1e-05]]
      10. [[0.0, 0.00827699, 0.00024931], [-0.0017814511, 0.002254, 0.025761], [-0.0049200349, 0.003676, 0.006053], [-0.0001697955, 0.002209, 0.002635], [1.17279e-05, 0.001582, 0.002019], [-1.85891e-05, 0.000119, 0.000338], [1.6e-09, 9.7e-05, 0.000158], [-1.457e-07, 5.3e-05, 8.6e-05], [1.19e-08, 3.2e-05, 6.5e-05], [-2.59e-08, 7e-06, 2.2e-05], [6e-10, 4e-06, 1.4e-05], [-1.2438e-09, 1.7764e-15, 1.4e-05]]
      11. [[0.0, 0.00672692, 0.000201], [-0.0011713014, 0.001847, 0.02094], [-0.0032458896, 0.003003, 0.004879], [-0.0001122199, 0.002011, 0.002703], [1.37007e-05, 0.001455, 0.001985], [-1.94805e-05, 7.7e-05, 0.000177], [4.24e-08, 5.7e-05, 0.000139], [-9.38e-08, 4.3e-05, 7e-05], [6.5e-09, 2.5e-05, 5.2e-05], [-1.469e-08, 1.3245e-15, 5.2e-05]]
      12. [[0.0, 0.00648968, 0.00018158], [-0.0007859547, 0.001575, 0.019811], [-0.002164731, 0.002844, 0.003447], [-6.9684e-05, 0.001606, 0.002231], [1.20666e-05, 0.000949, 0.001383], [-1.76685e-05, 0.000126, 0.000367], [8.78e-08, 8.7e-05, 0.000202], [-2.625e-07, 4.4e-05, 6.6e-05], [1.53e-08, 2.9e-05, 5.2e-05], [-2.0898e-08, 2.6645e-15, 5.2e-05]]
      13. [[0.0, 0.00649151, 0.00016763], [-0.0007912732, 0.001996, 0.019816], [-0.0021854733, 0.002133, 0.003425], [-7.03165e-05, 0.000924, 0.001416], [2.9315e-06, 0.00059, 0.001118], [-5.4036e-06, 0.000159, 0.00037], [1.572e-07, 7.7e-05, 0.000218], [-3.865e-07, 3.2e-05, 5.7e-05], [4.8e-09, 2.5e-05, 3.4e-05], [-6.9e-09, 7e-06, 1.7e-05], [-8e-10, 3e-06, 1e-05], [3.2446e-10, 3.5527e-15, 1e-05]]
      14. [[0.0, 0.00608771, 0.00015323], [-0.0006263339, 0.001815, 0.018594], [-0.0017135919, 0.001999, 0.003391], [-4.55565e-05, 0.001371, 0.002392], [9.8852e-06, 0.000866, 0.001418], [-1.54395e-05, 0.00011, 0.000345], [8.04e-08, 6.1e-05, 0.000195], [-2.539e-07, 3e-05, 5.3e-05], [5.8e-09, 2.3e-05, 3.8e-05], [-8.9e-09, 5e-06, 1.5e-05], [2e-10, 3e-06, 1e-05], [-1.8673e-10, 3.1086e-15, 1e-05]]
      15. [[0.0, 0.00574228, 0.00013645], [-0.0005523582, 0.001642, 0.017539], [-0.0015223511, 0.00202, 0.003113], [-4.39495e-05, 0.000906, 0.00171], [6.6967e-06, 0.000615, 0.001142], [-9.2406e-06, 5.7e-05, 0.000144], [1.34e-08, 2.8e-05, 8.1e-05], [-5.01e-08, 1.2e-05, 2.7e-05], [1.2e-09, 1.1e-05, 1.7e-05], [-3.0847e-09, 2.8449e-15, 1.7e-05]]
      16. [[0.0, 0.0050289, 0.00013125], [-0.0005166671, 0.001471, 0.015402], [-0.0014229676, 0.001805, 0.002727], [-3.99657e-05, 0.001235, 0.001622], [8.6838e-06, 0.000846, 0.001054], [-1.19601e-05, 5e-05, 9.9e-05], [4e-09, 3.8e-05, 5.4e-05], [-1.39e-08, 1.1e-05, 5.1e-05], [1e-09, 6e-06, 3.4e-05], [-1.5036e-09, 3.1086e-15, 3.4e-05]]
      17. [[0.0, 0.00520735, 0.00012395], [-0.0004643293, 0.001492, 0.015938], [-0.0012798302, 0.001797, 0.002828], [-3.75652e-05, 0.000517, 0.000617], [3.36e-07, 0.000408, 0.000555], [-1.0848e-06, 7.3e-05, 0.000138], [-4.68e-08, 4.3e-05, 8.1e-05], [-6e-09, 2.9e-05, 5.9e-05], [-4.4e-09, 7e-06, 2.6e-05], [-2e-09, 4e-06, 1e-05], [5.8429e-10, 1.7764e-15, 1e-05]]
      18. [[0.0, 0.00549603, 0.00018823], [-0.000994417, 0.001631, 0.017239], [-0.00275122, 0.003929, 0.004235], [-9.34629e-05, 0.002013, 0.002529], [1.99829e-05, 0.001386, 0.001675], [-2.82848e-05, 9.1e-05, 0.000297], [5.44e-08, 7.6e-05, 0.000142], [-1.287e-07, 6.2e-05, 8e-05], [1.59e-08, 4e-05, 6e-05], [-2.2793e-08, 3.1086e-15, 6e-05]]
      19. [[-381.2308799419, 0.002255, 0.006784], [-0.0004695324, 0.00261, 0.003034], [-5.05616e-05, 0.001743, 0.0022], [1.24528e-05, 0.001151, 0.001377], [-1.87323e-05, 0.000122, 0.000104], [7.7e-09, 6.3e-05, 0.000121], [-4.42e-08, 2.5e-05, 6e-05], [-4.3e-09, 1.4e-05, 2.7e-05], [-3.9657e-09, 2.09e-15, 2.7e-05]]
      20. [[-381.2312884652, 0.00138, 0.004562], [-0.0001170891, 0.001384, 0.00203], [-1.41082e-05, 0.000212, 0.000326], [-1.857e-07, 0.000154, 0.000287], [-8.85e-08, 8.5e-05, 0.000122], [-7.87e-08, 2.3e-05, 6.1e-05], [-4.4892e-09, 2.2204e-15, 6.1e-05]]
      21. [[-381.2311338949, 0.002077, 0.006869], [-0.0002640836, 0.002287, 0.003092], [-3.28354e-05, 0.000365, 0.000513], [-2.895e-07, 0.000256, 0.000441], [-4.314e-07, 0.00014, 0.000155], [-1.683e-07, 2.8e-05, 8e-05], [-1.27e-08, 1.7e-05, 4e-05], [-3.1e-09, 8e-06, 1.2e-05], [-1.7657e-09, 3.5527e-15, 1.2e-05]]
      22. [[-381.231306178, 0.001311, 0.004298], [-0.0001149987, 0.001581, 0.001943], [-1.41414e-05, 0.000272, 0.00035], [9.55e-08, 0.000176, 0.000299], [-4.802e-07, 7.3e-05, 7.9e-05], [-3.5e-08, 1.6e-05, 4e-05], [-6.3e-09, 1.4e-05, 2.6e-05], [1.4e-09, 1.1e-05, 1.2e-05], [-2.3742e-09, 3.5527e-15, 1.2e-05]]
      23. [[-381.2313922611, 0.000837, 0.00221], [-3.96816e-05, 0.000689, 0.001001], [-4.4599e-06, 0.000156, 0.000181], [-4.37e-08, 0.000115, 0.000168], [-3.73e-08, 4e-05, 7.1e-05], [-2.74e-08, 1.1e-05, 3.2e-05], [-6e-10, 6e-06, 1.6e-05], [-6e-10, 3e-06, 5e-06], [-5.499e-10, 4.4409e-15, 6.2724e-17]]
    • Scf energies ( eV, array[23])
      1. -10372.64222981128
      2. -10373.306841223968
      3. -10373.549313168507
      4. -10373.643972325224
      5. -10373.67866384791
      6. -10373.680989060762
      7. -10373.688971520567
      8. -10373.701898289035
      9. -10373.714611992358
      10. -10373.728183398538
      11. -10373.742493049594
      12. -10373.75855103214
      13. -10373.775173106696
      14. -10373.793352760937
      15. -10373.809267339482
      16. -10373.82266540914
      17. -10373.831156721844
      18. -10373.83417119908
      19. -10373.834743726622
      20. -10373.83504114706
      21. -10373.835309451317
      22. -10373.835404146936
      23. -10373.835437616939
  • Geometric targets ( array[5])
    1. 5e-06
    2. 0.0003
    3. 0.0001
    4. 0.004
    5. 0.002
  • Geometric values ( array[22, 5])
    1. [nan, 0.0605871815, 0.0187915004, 0.1225993666, 0.0416025147]
    2. [-0.0244240253, 0.0241508657, 0.0081495913, 0.1625639368, 0.0416025147]
    3. [-0.0089106797, 0.010674052, 0.0036095327, 0.2023859848, 0.0416025147]
    4. [-0.0034786582, 0.0052742322, 0.0019138903, 0.2167569082, 0.0416025147]
    5. [-0.0012748888, 0.0029351436, 0.0008340329, 0.0928338994, 0.0226731862]
    6. [-8.54479e-05, 0.0021333659, 0.0007080545, 0.0426645213, 0.0163486996]
    7. [-0.0002933559, 0.0011552618, 0.0004484999, 0.1125235715, 0.0416025147]
    8. [-0.0004750477, 0.0019729977, 0.0006276574, 0.1040093147, 0.0416025147]
    9. [-0.0004672207, 0.0031489879, 0.0008297205, 0.0954350934, 0.0416025147]
    10. [-0.0004987431, 0.0040347488, 0.0009601295, 0.0879438583, 0.0416025147]
    11. [-0.0005258653, 0.0029755546, 0.0009849736, 0.0991056024, 0.0416025147]
    12. [-0.000590122, 0.002137547, 0.000856498, 0.0960839709, 0.0416025147]
    13. [-0.0006108515, 0.0024138839, 0.0007314369, 0.1039292006, 0.0416025147]
    14. [-0.0006680909, 0.0033395849, 0.00083554, 0.1015496967, 0.0416025147]
    15. [-0.0005848456, 0.0023645391, 0.0006775214, 0.100884506, 0.0416025147]
    16. [-0.0004923674, 0.001458779, 0.0004565474, 0.1009794559, 0.0416025147]
    17. [-0.0003120509, 0.0012212771, 0.0003153931, 0.0874154982, 0.0416025147]
    18. [-0.0001107816, 0.0019763132, 0.000400442, 0.0238773442, 0.010726243]
    19. [-2.10426e-05, 0.0003110078, 0.0001124549, 0.0139262065, 0.0070554223]
    20. [-1.09232e-05, 0.0002026797, 7.05851e-05, 0.0233963573, 0.0087164737]
    21. [-9.864e-06, 0.0001555787, 5.41538e-05, 0.0167298933, 0.0054361486]
    22. [-3.4844e-06, 0.0001574646, 4.87201e-05, 0.0089105477, 0.0025061176]

  • Displacement ( delta angstrom, array[33, 13, 3])
    1. [[-0.077886, -0.212301, -0.048693], [0.068563, -0.086623, -0.011998], [-0.009632, 0.078815, 0.004621], [-0.114926, 0.272899, 0.021834], [0.023811, 0.024875, 0.01008], [-0.134978, 0.338809, 0.015426], [0.235276, -0.382892, 0.006758], [-0.157826, -0.246566, -0.063183], [-0.154471, -0.157442, -0.056539], [-0.023506, -0.338391, -0.044407], [0.141677, -0.140825, -0.00211], [0.143993, -0.062305, 0.006734], [0.224441, -0.359887, 0.00886]]
    2. [[0.138593, 0.01383, -0.216144], [-0.051909, 0.013019, 0.117354], [-0.001832, -0.012331, 0.063832], [0.097466, -0.098873, 0.053546], [-0.055952, 0.026172, 0.016001], [-0.135337, 0.082189, 0.015435], [9.4e-05, -0.015389, -0.026159], [0.194711, 0.300509, -0.386412], [0.259364, -0.251385, -0.381734], [0.095146, -0.016704, -0.131266], [-0.173385, 0.228246, 0.237087], [-0.082453, -0.245503, 0.264843], [-0.038165, 0.009069, -0.056317]]
    3. [[0.233215, 0.070471, 0.063056], [0.097336, -0.088335, -0.063094], [0.008506, -0.084343, 0.036246], [-0.108151, 0.060799, 0.049848], [-0.041376, -0.036712, 0.004209], [-0.155592, -0.004067, 0.001226], [-0.016546, 0.026153, -0.072406], [0.05952, -0.173661, 0.148359], [0.414114, 0.247549, 0.40383], [0.35984, 0.279949, -0.265386], [0.021274, -0.140537, -0.191009], [0.144255, 0.030541, -0.113721], [-0.097329, 0.095922, -0.125077]]
    4. [[-0.07185, -0.016781, -0.063559], [-0.004428, 0.067363, 0.011494], [-0.009125, 0.052196, 0.038438], [0.049791, -0.049482, 0.02923], [-0.001047, 0.017846, 0.016265], [-0.017189, -0.037911, 0.014121], [0.040799, 0.001298, -0.023775], [-0.558393, -0.313113, -0.091389], [0.028828, 0.275531, 0.32349], [0.265515, -0.085467, -0.51748], [0.006068, 0.01951, -0.029968], [0.074994, 0.094136, 0.02899], [0.048057, -0.061426, -0.055772]]
    5. [[-0.061588, -0.00697, -0.044772], [0.109897, 0.087806, -0.11914], [0.009032, 0.050435, 0.067983], [-0.111151, -0.111557, 0.065189], [0.028676, 0.033787, 0.089534], [-0.122663, -0.090645, 0.081546], [0.161203, 0.075884, -0.096182], [0.208467, 0.156658, -0.027899], [-0.304643, -0.129047, -0.379611], [-0.259283, -0.151224, 0.344614], [0.151746, -0.073765, -0.254188], [0.241529, 0.254715, -0.163346], [0.089719, -0.019187, -0.245751]]
    6. [[0.015404, 0.013802, -0.032955], [0.150048, 0.067375, -0.125505], [0.010547, 0.089212, 0.015334], [0.249245, 0.088349, 0.006677], [-0.127457, 0.006677, 0.002732], [-0.130541, -0.097947, 0.000864], [-0.185323, -0.119502, 0.119202], [0.125096, 0.036751, 0.003779], [-0.13875, 0.009566, -0.169388], [-0.066605, -0.07043, 0.145764], [0.172385, -0.198191, -0.392595], [0.400063, 0.365994, -0.202029], [-0.013202, -0.204487, 0.275694]]
    7. [[-0.110957, 0.048356, -0.071391], [-0.018001, 0.080998, -0.038736], [0.133489, -0.195618, -0.005815], [0.047237, 0.102518, 0.019931], [0.14302, -0.269996, 0.03028], [-0.088034, 0.054794, 0.037673], [-0.007417, 0.039826, 0.02996], [-0.195488, 0.036246, -0.103947], [-0.199014, 0.0793, -0.114733], [-0.05792, -0.107156, -0.047905], [-0.071277, 0.096835, -0.066866], [-0.110067, 0.068459, -0.072556], [-0.359161, 0.704096, 0.036911]]
    8. [[0.001696, 0.004454, -0.013263], [0.108285, 0.114267, 0.068516], [-0.046326, -0.024088, 0.230997], [-0.096545, -0.074248, 0.249393], [-0.016215, -0.092409, -0.174985], [0.201625, 0.130937, -0.186688], [-0.150563, -0.073687, -0.116379], [-0.052256, 0.090023, -0.098481], [-0.113441, -0.040628, -0.158935], [0.035419, -0.219407, 0.08853], [0.053201, -0.16676, -0.287], [0.432977, 0.425343, 0.010312], [-0.199257, 0.154735, -0.028311]]
    9. [[-0.055758, 0.0377, -0.045802], [-0.168686, -0.149647, -0.121627], [-0.130597, -0.106068, 0.080907], [0.156802, 0.079943, 0.081068], [-0.073496, 0.007843, 0.078391], [0.117774, 0.050413, 0.090328], [0.061302, 0.036278, -0.094419], [0.099964, 0.088593, -0.007005], [0.098397, -0.052148, -0.005627], [-0.15451, 0.275726, -0.061557], [-0.253374, -0.377388, -0.441137], [0.034067, 0.138971, -0.21719], [-0.049309, -0.214224, -0.392374]]
    10. [[-0.018686, 0.019219, -0.012308], [0.01139, 0.015161, -0.000572], [0.063976, -0.093638, 0.007879], [-0.015253, 0.017105, 0.022691], [0.035763, -0.042414, -0.015242], [-0.02575, 0.033167, -0.016475], [-0.044177, 0.07809, 0.0106], [-0.062529, 0.006572, -0.024872], [-0.071971, 0.03989, -0.036193], [0.006926, -0.062864, 0.003519], [-0.029289, 0.055456, 0.006556], [-0.069875, -0.01887, -0.015233], [0.477196, -0.846067, 0.040534]]
    11. [[-0.052877, 0.019974, -0.025924], [-0.10939, -0.102451, -0.036898], [-0.001472, -0.024559, 0.088479], [-0.000195, -0.004864, 0.099329], [0.1293, 0.128135, -0.137424], [-0.09311, -0.063743, -0.171753], [0.103041, 0.028954, 0.144858], [0.040018, 0.103819, -0.038478], [0.127537, -0.077034, 0.027633], [-0.104685, 0.236046, -0.098496], [-0.11681, -0.256166, -0.204595], [-0.028171, 0.069949, -0.111998], [0.337948, 0.301354, 0.60804]]
    12. [[-0.012779, 0.048482, -0.050446], [0.053417, -0.015576, -0.088201], [0.079366, -0.107338, 0.039235], [-0.000612, 0.021458, 0.069762], [-0.085314, 0.148629, -0.006068], [0.033566, -0.03257, -0.010631], [-0.000874, -0.04969, -0.012669], [0.010626, -0.273264, 0.185403], [-0.372707, 0.361821, -0.035495], [-0.091806, -0.059885, 0.135995], [-0.210154, 0.412303, 0.133679], [-0.18348, -0.470336, 0.097871], [-0.075017, 0.110311, 0.00197]]
    13. [[-0.015712, 0.041542, 0.042355], [0.011949, 0.026948, 0.097161], [0.099944, -0.175331, -0.045935], [-0.035798, 0.033976, -0.034068], [-0.095283, 0.165994, 0.015891], [0.020848, -0.043194, 0.014787], [0.017367, -0.039254, -0.004982], [-0.30588, 0.364756, -0.323537], [0.109986, -0.24024, -0.141691], [0.225799, -0.282392, -0.099147], [0.126701, -0.252647, -0.101522], [-0.141302, 0.41302, -0.215146], [-0.064374, 0.061983, -0.038279]]
    14. [[-0.160038, 0.07013, -0.057883], [0.08224, -0.105181, 0.009783], [0.139401, 0.05927, 0.006031], [-0.025612, -0.01637, 0.029324], [-0.000364, 0.005441, 0.017532], [0.010496, 0.003018, 0.025184], [-0.059748, -0.031928, -0.039795], [0.078553, 0.235417, -0.055423], [0.232769, -0.07525, 0.11964], [-0.253469, 0.564496, -0.25688], [0.439286, -0.169506, 0.274796], [0.018801, -0.158554, 0.012838], [-0.057412, -0.031335, -0.036118]]
    15. [[0.034491, -0.161564, 0.078788], [-0.101912, 0.125561, -0.172802], [0.120532, 0.060702, 0.036125], [0.000789, -0.005113, 0.077818], [0.018731, 0.022471, 0.012198], [0.008787, 0.001339, 0.018813], [-0.056658, -0.030533, -0.043533], [0.101081, 0.050438, -0.041472], [0.341114, -0.374681, 0.119883], [0.077657, 0.053357, -0.128875], [0.001707, 0.234566, 0.04355], [-0.628262, 0.019285, -0.335257], [-0.002057, -0.000506, 0.04384]]
    16. [[0.016813, 0.123177, 0.067209], [0.049987, -0.156872, -0.069318], [-0.038529, 0.118151, 0.021608], [0.01593, -0.01991, 0.029357], [0.029934, -0.049525, -0.001267], [-0.003075, 0.011694, 7.4e-05], [-0.011444, 0.002734, -0.006084], [-0.419169, 0.261314, -0.239633], [-0.177872, -0.012116, -0.243063], [0.283139, -0.424077, 0.033801], [0.007827, 0.021328, 0.08792], [-0.410117, -0.191715, -0.244588], [0.000242, 0.016044, 0.017751]]
    17. [[0.070386, 0.018411, -0.06728], [-0.120632, -0.078447, 0.100261], [0.160352, 0.098831, -0.012877], [-0.029506, -0.015103, -0.018174], [0.109946, 0.048819, 0.032429], [-0.003138, -0.001633, 0.091104], [-0.100454, -0.050153, -0.122128], [-0.001081, -0.26403, 0.101452], [-0.271118, 0.297235, -0.070128], [-0.068779, -0.078507, 0.195679], [-0.346466, -0.300684, -0.346315], [-0.016061, 0.263036, -0.074846], [0.193975, 0.100628, 0.349064]]
    18. [[-0.038041, 0.007414, 0.051086], [0.045445, 0.029965, -0.0461], [-0.117784, -0.077885, 0.001952], [0.020292, 0.014402, -0.020273], [0.053365, 0.03231, 0.01927], [0.005733, 0.000887, 0.075236], [-0.039561, -0.019337, -0.124955], [-0.046774, 0.159557, -0.061341], [0.127214, -0.172152, 0.009452], [0.072301, -0.026882, -0.08527], [0.035731, 0.168159, 0.093407], [0.260396, -0.190187, 0.190483], [0.445365, 0.223426, 0.651896]]
    19. [[-0.041856, -0.00512, 0.07699], [0.006268, -0.015631, -0.025731], [0.078015, 0.033893, -0.002411], [-0.015474, -0.005997, -0.017353], [0.025602, 0.016132, 0.002459], [-0.006426, -0.003381, -0.007414], [-0.013727, -0.007789, 0.019147], [-0.096392, 0.231879, -0.110429], [0.078349, -0.19482, -0.017174], [0.07686, 0.024468, -0.123369], [-0.565701, 0.170446, -0.359344], [0.405614, -0.232198, 0.282304], [-0.143864, -0.076122, -0.194153]]
    20. [[0.0583, 0.042285, 0.032948], [-0.167729, 0.027817, -0.095185], [0.052578, -0.009093, -0.000906], [-0.005284, 0.002216, 0.019819], [0.02696, 0.023471, 0.004753], [-0.004342, -0.003756, -0.007049], [-0.015573, -0.00923, 0.007706], [-0.183482, -0.078356, -0.002177], [-0.084243, -0.037246, -0.166996], [0.113056, -0.158396, 0.082916], [0.542789, -0.282887, 0.241709], [0.457791, -0.228505, 0.332564], [-0.089772, -0.050288, -0.117249]]
    21. [[0.080116, -0.097001, 0.048115], [-0.010184, 0.006655, -0.00636], [0.017369, 0.002976, 0.004528], [-0.002324, 0.000912, -0.005055], [-0.070067, -0.03586, -0.011377], [0.009696, 0.005654, 0.004741], [0.025323, 0.013108, -0.001958], [-0.25911, 0.315256, -0.380351], [-0.496103, 0.285376, -0.075892], [-0.132425, 0.521498, -0.08325], [0.031905, -0.011359, 0.010623], [0.026686, -0.006313, 0.018307], [0.104774, 0.05166, 0.130716]]
    22. [[-0.032631, 0.05425, -0.005612], [-0.037072, 0.009433, -0.009246], [0.140326, 0.071871, -0.00675], [-0.018878, -0.009489, -0.001298], [-0.308002, -0.158684, -0.035038], [0.04184, 0.021017, 0.006423], [0.104752, 0.054601, 0.000353], [0.095163, -0.163699, 0.196227], [0.21176, -0.185992, -0.034646], [0.109566, -0.254882, 0.003467], [-0.050118, -0.179077, -0.220476], [0.031873, -0.194267, 0.139374], [0.403203, 0.203917, 0.504083]]
    23. [[-0.004769, -0.01224, -0.007289], [0.034087, 0.078207, 0.025397], [-0.030637, -0.004481, 0.005652], [0.002736, 0.001454, -0.007256], [0.029681, 0.012519, -0.001588], [-0.004184, -0.002027, 0.003712], [-0.008882, -0.00427, -0.001541], [0.092827, 0.136682, -0.059151], [-0.013507, 0.134794, 0.132118], [0.008591, -0.062668, 0.020289], [0.143518, -0.478684, -0.454938], [-0.374897, -0.522543, 0.214268], [-0.030524, -0.012533, -0.036081]]
    24. [[-0.034147, -0.009903, 0.030147], [-0.021069, -0.008679, 0.007771], [0.001929, 0.001623, -0.002785], [4.2e-05, -0.000583, 0.003468], [0.00493, 0.001737, -0.002195], [-0.001143, 7.9e-05, 0.002899], [-0.001603, -0.000879, -0.000503], [0.549842, 0.151497, 0.179438], [-0.370668, 0.113926, -0.158276], [0.395901, -0.096586, -0.538325], [0.036272, -0.02137, 0.053123], [0.012249, 0.057838, -0.016691], [-0.00446, -0.001963, -0.00484]]
    25. [[0.018323, 0.030302, 0.030883], [0.033177, 0.025174, 0.027711], [-0.019338, -0.006929, 0.002628], [0.001843, 0.001102, -0.005086], [0.013036, 0.005706, 0.000947], [-0.00154, -0.000721, 0.000523], [-0.003128, -0.001443, -0.000676], [-0.22369, -0.437421, 0.222432], [-0.114414, -0.406574, -0.531702], [0.01155, 0.376205, -0.223269], [-0.004919, -0.083427, -0.123116], [-0.152687, -0.072901, 0.010321], [-0.009571, -0.005474, -0.012305]]
    26. [[0.000447, -0.001361, -0.002336], [-0.01255, -0.006418, -0.005682], [0.033125, -0.001156, 0.201948], [-0.002078, 0.013471, -0.168628], [-0.020364, -0.024764, 0.746238], [0.02149, 0.019455, -0.483235], [-0.027782, -0.013201, -0.069952], [0.029684, 0.010862, 0.009573], [-0.045322, 0.032919, -0.001138], [0.013116, -0.001735, -0.024322], [-0.000229, -0.033169, -0.004943], [-0.061333, -0.015434, -0.001403], [0.189085, 0.094998, 0.276157]]
    27. [[-0.00788, 0.008687, -0.009298], [-0.019308, -0.010041, -0.053653], [0.070011, -0.029069, 0.749892], [-0.028777, 0.027618, -0.493289], [0.000837, 0.00763, -0.235091], [0.000527, -0.002472, 0.129034], [-0.004149, -0.002874, 0.026614], [0.03553, -0.024193, 0.041894], [0.030082, -0.005282, -0.003147], [0.012211, -0.059921, -0.001232], [0.12625, 0.038085, 0.175443], [-0.111357, 0.021583, -0.101922], [-0.098696, -0.05217, -0.136106]]
    28. [[-0.031838, 0.037636, -0.009408], [0.000439, -0.003483, -0.001618], [0.000917, 0.000412, 0.000874], [-0.000162, -8.4e-05, -0.000452], [5e-05, 4.5e-05, -0.000151], [7.9e-05, -6.2e-05, 8.5e-05], [-7.9e-05, -4.6e-05, 2e-06], [0.225688, -0.33098, -0.496654], [-0.281337, -0.318802, 0.314445], [0.425192, 0.208667, 0.290415], [0.009663, 0.01198, -0.011804], [-0.013753, 0.019796, 0.032037], [-0.000283, -2.5e-05, 0.000102]]
    29. [[0.005367, 0.003939, 0.004855], [-0.006299, -0.063834, -0.022084], [0.000986, 7.5e-05, 0.00054], [9.6e-05, -0.000124, 4.5e-05], [0.000107, -0.000116, -0.000714], [0.000233, 0.000267, 0.000246], [-7.9e-05, -1.7e-05, 9.8e-05], [0.007715, -0.007146, -0.012183], [0.001785, 0.002673, 0.000989], [-0.075355, -0.037596, -0.050362], [0.332382, 0.372819, -0.359149], [-0.272272, 0.381515, 0.622321], [-0.000154, -9.1e-05, -0.00043]]
    30. [[0.011082, -0.015054, -0.065314], [-0.036547, -0.013251, 0.052295], [-8.9e-05, -0.000141, 0.001483], [4.7e-05, 0.000224, -0.000491], [0.000355, 0.000101, 0.000251], [-3.3e-05, -0.000135, -0.000101], [-1.2e-05, -4e-06, -7.8e-05], [-0.197267, 0.287757, 0.42362], [-0.18642, -0.21839, 0.199395], [0.249436, 0.113232, 0.153536], [0.304322, 0.348955, -0.322825], [0.130517, -0.194974, -0.309028], [-0.000353, -0.000198, 0.000404]]
    31. [[-0.047459, -0.053282, -0.039855], [0.024921, 0.00192, -0.039363], [0.000486, -7.4e-05, -0.000971], [1.1e-05, -8.6e-05, 0.000613], [-0.0002, -3.9e-05, -0.00034], [3.8e-05, 0.000134, 0.000153], [1.6e-05, 6e-06, 6.6e-05], [-0.147599, 0.193932, 0.292531], [0.157593, 0.181774, -0.192851], [0.554309, 0.258684, 0.374212], [-0.177403, -0.203059, 0.188979], [-0.122968, 0.181311, 0.283696], [0.000198, -0.000114, -0.000212]]
    32. [[-0.056985, -0.027107, 0.047096], [-0.028869, -0.009536, 0.041695], [-3.5e-05, -0.000233, 0.001188], [1.8e-05, 0.000174, -0.000556], [0.000379, 0.000183, 0.000823], [-0.000304, -1.5e-05, -0.000382], [-2.2e-05, -3.2e-05, -0.000185], [0.126122, -0.199351, -0.282583], [0.366546, 0.434662, -0.421273], [0.189166, 0.089279, 0.140968], [0.232015, 0.271185, -0.251261], [0.110183, -0.160342, -0.250787], [-0.000229, -0.000223, 0.000797]]
    33. [[-2.5e-05, -1e-06, 7e-06], [3.4e-05, -6e-06, 0.000163], [0.000254, 0.0002, -0.000525], [0.000218, 0.000115, 3.3e-05], [-0.002468, -0.001297, 0.000565], [0.000409, 0.000191, 0.000818], [-0.044446, -0.023886, 0.035033], [6.1e-05, -6.3e-05, -0.000146], [-0.000246, 0.00028, -0.000188], [0.000281, 0.000153, 0.000109], [0.000204, 0.000168, -0.000638], [5.6e-05, -0.000491, -0.000482], [0.7214, 0.387376, -0.570734]]
  • Frequencies ( 1/cm, array[33])
    1. 47.02
    2. 69.78
    3. 197.26
    4. 212.47
    5. 274.12
    6. 395.28
    7. 451.65
    8. 529.25
    9. 584.45
    10. 670.72
    11. 736.81
    12. 792.58
    13. 826.06
    14. 952.08
    15. 1038.42
    16. 1070.85
    17. 1163.61
    18. 1215.74
    19. 1275.69
    20. 1327.41
    21. 1387.45
    22. 1404.82
    23. 1443.22
    24. 1470.31
    25. 1481.87
    26. 1840.93
    27. 1843.49
    28. 3036.73
    29. 3057.14
    30. 3114.42
    31. 3122.6
    32. 3134.84
    33. 3737.74
  • Intensities
    • Ir ( km/mol, array[33])
      1. 4.63
      2. 0.11
      3. 2.72
      4. 0.5
      5. 6.21
      6. 0.75
      7. 2.1
      8. 2.44
      9. 58.17
      10. 118.21
      11. 37.12
      12. 9.31
      13. 5.49
      14. 38.89
      15. 46.08
      16. 2.4
      17. 160.2
      18. 65.02
      19. 7.71
      20. 8.22
      21. 3.63
      22. 24.98
      23. 4.04
      24. 8.93
      25. 6.85
      26. 332.64
      27. 45.36
      28. 18.18
      29. 7.51
      30. 4.38
      31. 10.58
      32. 16.41
      33. 80.69

  • 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
    13. DFT
    14. DFT
    15. DFT
    16. DFT
    17. DFT
    18. DFT
    19. DFT
    20. DFT
    21. DFT
    22. DFT
    23. 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 : 2758400000
    2. Wall time
      1. 1:21:41.272000
    3. Cpu time
      1. 1 day, 19:34:00.704000