Entry: 1fa29c36-cc97-4aad-bfdd-9931cfbbb7f0
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): C14H116O2

  • SMILES : [H]/C(=C(\[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])(OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
  • Reduced SMILES : CCC/C=C\C(OCCCC)OCCCC
  • Kekulized SMILES : [H]/C(=C(\[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])(OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
  • InChI : InChI=1S/C14H28O2/c1-4-7-10-11-14(15-12-8-5-2)16-13-9-6-3/h10-11,14H,4-9,12-13H2,1-3H3/b11-10-

  • Charge : 0
  • Enthalpy ( hartree/particle): -699.38022696
  • Entropy : 0.00023444796243501597
  • Energy
    • Alpha
      • Homo ( eV): -6.7722606657038
      • Gap ( eV): 6.9776522000612
    • Beta
      • Homo ( eV): -6.7722606657038
      • Gap ( eV): 6.9776522000612
    • Total ( eV): -19042.578528593254
    • Free energy ( hartree/particle): -699.45012762
  • Orbitals
    • Homos ( array[1])
      1. 63
    • Energies ( eV, array[1, 364])
      1. [-520.5436461598763, -520.4931962519937, -279.6628873633411, -278.28365110069683, -278.1507779074976, -277.22276083175245, -277.2098354238537, -277.1373442940805, -277.03448525859153, -276.9638445030017, -276.94498701316206, -276.92686423071876, -276.89652353638803, -276.86591072820676, -276.8128213159742, -276.77507912490984, -28.664636279980304, -27.00291862913195, -21.84451078797355, -21.422489417233102, -21.18278432632765, -20.5115066685292, -19.6380212084242, -19.1612233195781, -18.4507884786927, -17.602527972529053, -16.8388404511008, -16.49186808032825, -15.92015688042775, -15.40292287339735, -15.29968287851765, -14.455041486565651, -13.97095094652615, -13.85786043025835, -12.769758776264, -12.692587288262201, -12.43884112267095, -12.1888501282166, -11.98952673272535, -11.90843680527635, -11.565600565031401, -11.50461985113435, -11.3519911923889, -11.1153609879941, -10.7254218402276, -10.5609562289854, -10.37278950136465, -10.126580889432251, -10.07493368060735, -9.84434440369365, -9.56482905646005, -9.3811249959875, -9.23796589923945, -9.085337240494, -9.029608323911601, -8.965117341343099, -8.848081174243049, -8.79022976962675, -8.6373834198009, -8.488945314353149, -8.3420854692383, -7.24734423729175, -7.1049470593251005, -6.7722606657038, 0.2053915343574, 1.47172776042925, 1.63205724114385, 1.76033171026955, 1.8546735822379, 2.3070900700792, 2.4332964739411, 2.5116652628850997, 2.74424097090745, 2.7702822664003, 2.88813477505185, 3.1236493126596003, 3.15622134056445, 3.2568218310943, 3.52537099015275, 3.6516862395548504, 3.80526729677705, 3.9002078192165004, 3.9882094384682, 4.04978880283635, 4.1423891461615, 4.198580656289749, 4.21240403989515, 4.37474716310345, 4.4601637007754, 4.58683269818315, 4.82536769953145, 4.95892117735685, 5.12697869142565, 5.3762077670986, 5.73324835033965, 5.96454512326465, 6.21358371924225, 6.245176137285299, 6.4841465207944005, 6.60014865526255, 6.69974232454555, 6.8556907722671, 7.112484612983949, 7.19732971156985, 7.531784845219399, 8.30652018897795, 8.97700871660995, 10.5887118417364, 11.02629812472545, 11.17296749014495, 11.317459944760449, 11.408237125287249, 11.6296561654391, 11.70446026294155, 11.711888971060201, 11.8661775242937, 12.043214795429, 12.2427830933857, 12.453752961678349, 12.61098034449725, 12.8559100213323, 13.19232437470545, 13.428954579100251, 13.73796706772805, 13.782049511509049, 14.370169176594699, 14.6158879835962, 14.865933400820651, 15.1143461349421, 15.168170254571, 15.6954724740699, 16.16903220809505, 16.4723030944773, 16.51826312382675, 16.6543472604618, 16.7452332865288, 16.8347043205732, 16.9389239253147, 17.0813483146664, 17.1879080985222, 17.39403434027595, 17.536104981622, 17.67257007764775, 17.805388848076802, 17.90299608625115, 17.91627524215555, 18.10582975041385, 18.1226191749897, 18.19323271919445, 18.29364273002895, 18.36907268938755, 18.51492571325555, 18.53696693514605, 18.58545762330515, 18.7079360674152, 18.78295785599805, 18.8370268780924, 18.92434821271785, 18.99542435046845, 19.0999977032156, 19.111508119091752, 19.18590404581845, 19.325416816969803, 19.35630173900155, 19.5850678531169, 19.6206603447623, 19.73258077147295, 19.9081214164305, 20.044967471846952, 20.0671991734328, 20.29253665303185, 20.37232043399845, 20.54576580230715, 20.8727105936829, 21.2135604028192, 22.09246092854915, 22.572388126676003, 22.78488183253145, 23.677496896326602, 24.13418557162075, 25.5459938621699, 25.67032268046335, 26.06450680429765, 26.8976377803735, 27.25554912793615, 27.68467267017465, 28.088326356006352, 28.203675417233303, 28.503381612174, 28.982057086588554, 29.634885425323098, 29.906563893662298, 30.5804810558106, 31.10585126697095, 31.855388868173197, 32.2330284698971, 32.5245168265527, 32.758507526597654, 33.15786181359145, 33.98633964282375, 34.10889972108895, 34.33774746935945, 34.53437693773075, 35.03800525223615, 35.65243832666515, 35.80629149773785, 36.204421272404396, 36.71009044078855, 37.1815821095499, 37.4700227910799, 37.7583002042996, 37.90211237428885, 38.0041822796114, 38.9357912581832, 39.859536146475556, 40.770845431800055, 41.300977635344154, 41.939819322163004, 41.97952073295095, 42.069127823920596, 42.2137835468464, 42.8262029787817, 43.798982782934154, 44.39110252162215, 44.639297564663195, 45.1512525629939, 45.433352991807254, 45.77028436149635, 46.3207434696728, 46.3966088111922, 46.86271262571365, 47.2532232125662, 47.343809913397656, 47.4249270522317, 47.567623555433904, 47.77021231713115, 48.0127473920818, 48.128286933004105, 48.2239621628399, 48.4234760380265, 48.4979263875233, 48.630554678257, 48.766421123811654, 48.814857389200654, 48.9866972857914, 49.05263047176755, 49.1344006838428, 49.21208918816055, 49.39598372832845, 49.470597346135555, 49.52888413291265, 49.6698663188567, 49.95332731692255, 50.0715063621947, 50.29042195492195, 50.39202926669866, 50.487758919304554, 50.5955976382577, 50.735192043564204, 50.9128823879407, 51.06300759926155, 51.3051617148215, 51.442034981623, 51.54388719586515, 51.6398617509365, 51.8451988625238, 52.13208849510595, 52.2519546462512, 52.486135825991504, 52.795828599245546, 53.13580764406025, 53.2154009453315, 53.54376072872985, 53.6273813149885, 53.896529124518054, 54.268644815076804, 54.55975221234171, 54.60764425002971, 54.72038101829185, 55.31086807387685, 55.3656990147526, 56.0288948911912, 56.41020802989684, 56.71639053447945, 57.15049376018211, 57.96245427868905, 58.679283795061195, 59.00777963538481, 59.085767464938094, 59.5058024045699, 60.2048628865044, 60.4083496239083, 60.682803653522605, 61.088607038773254, 61.8158857270046, 62.3816648449642, 62.652826296987456, 63.2622252651822, 63.55112854025805, 63.62089853152625, 64.12885345625459, 64.8745542521648, 65.0828301933375, 65.21788029734066, 65.4617215187737, 65.61720737294941, 65.92910426839249, 66.2325656344701, 66.3874528381747, 67.04730171425216, 67.59536622054421, 67.77153272735791, 68.26005872316055, 68.4704843637522, 68.93522760902115, 69.5885457526866, 69.61725376391436, 69.67837053473666, 69.74612688351115, 70.1501343173485, 70.66023894149579, 71.08356645871865, 71.35584357752894, 71.45886588132825, 72.8672999601312, 73.27250469491075, 73.40271117237499, 74.9348209962302, 75.40538747789985, 75.90621301974511, 76.09285590980305, 76.84979500773889, 77.169855318697, 77.43829563221524, 77.66670799832495, 77.92410048951291, 78.6227255892866, 78.82738241624766, 79.10091125877025, 79.18409646286811, 79.51591209216781, 79.96340331931505, 80.34896143408851, 80.45152114434195, 80.8639641075448, 80.9443465389825, 81.25276037713921, 81.5091460470803, 81.73682370579364, 82.21669648115041, 82.41471373015925, 82.72720927607345, 83.16879563266485, 83.70785317050536, 83.94203435024565, 84.28957816010426, 84.6155433416182, 85.71937317617146, 86.45051588107991, 88.5034516147921, 90.4244665537819, 93.206612984064, 95.5812961346074, 97.635538014802]
    • Molecular orbital symmetry ( array[1, 364])
      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', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', '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 : 364
    • Mo number : 364
  • Multiplicity : 1
  • Pressure ( atm): 1.0
  • Temperature ( kelvin): 298.15
  • Energies
    • Zero-point correction ( hartree/particle): 0.39992328
  • Partial charges
    • Mulliken
      1. -0.006405
      2. -0.009556
      3. 0.090584
      4. -0.072714
      5. -0.032896
      6. 0.367258
      7. -0.389632
      8. 0.227543
      9. 0.008771
      10. -0.028766
      11. 0.019746
      12. -0.363786
      13. 0.220865
      14. 0.015935
      15. -0.017875
      16. -0.0082
      17. 0.005517
      18. 0.012326
      19. 0.016185
      20. 0.000612
      21. 0.006885
      22. -0.000575
      23. -0.009765
      24. -0.001537
      25. -0.000229
      26. -0.04201
      27. -0.015748
      28. -0.018267
      29. -0.000388
      30. -0.008751
      31. 0.016118
      32. -0.007899
      33. 0.005591
      34. 0.001755
      35. 0.00878
      36. -0.023694
      37. -0.00494
      38. -0.000289
      39. 0.007106
      40. 0.001724
      41. -0.000124
      42. 0.008304
      43. 0.009867
      44. 0.012575
    • Lowdin
      1. -0.059413
      2. -0.031149
      3. -0.036941
      4. -0.026825
      5. -0.049765
      6. 0.135324
      7. -0.171659
      8. 0.079392
      9. -0.041263
      10. -0.03796
      11. -0.057057
      12. -0.145624
      13. 0.081497
      14. -0.040664
      15. -0.03651
      16. -0.060092
      17. 0.020002
      18. 0.024772
      19. 0.021608
      20. 0.020183
      21. 0.02161
      22. 0.02655
      23. 0.019351
      24. 0.024547
      25. 0.02995
      26. -0.013572
      27. 0.001747
      28. 0.000849
      29. 0.021154
      30. 0.021818
      31. 0.023228
      32. 0.017193
      33. 0.020386
      34. 0.018325
      35. 0.022727
      36. -0.000262
      37. 0.00561
      38. 0.020274
      39. 0.026003
      40. 0.022697
      41. 0.01872
      42. 0.021278
      43. 0.023692
      44. 0.018266
  • Total dipole moment ( a.u., array[2, 3])
    1. [0.0, 0.0, 0.0]
    2. [0.18371741750440002, 0.5820090517454001, -1.6137292639647]
  • Number of atoms : 44

  • Coords
    • 3d ( angstroms, array[46, 44, 3])
      1. 7.443148
      2. 13.01209
      3. 7.534644
      4. 7.896108
      5. 11.766799
      6. 6.768832
      7. 6.825131
      8. 10.662005
      9. 6.634209
      10. 6.367552
      11. 10.085752
      12. 7.949597
      13. 6.634994
      14. 8.875797
      15. 8.462253
      16. 7.424975
      17. 7.760435
      18. 7.829315
      19. 6.601218
      20. 6.625708
      21. 7.597808
      22. 5.804521
      23. 6.672424
      24. 6.43132
      25. 4.98359
      26. 5.393361
      27. 6.335377
      28. 3.989571
      29. 5.204908
      30. 7.486195
      31. 3.194603
      32. 3.90181
      33. 7.392874
      34. 8.424133
      35. 7.394108
      36. 8.721283
      37. 9.360089
      38. 6.444348
      39. 8.232481
      40. 10.428186
      41. 6.233872
      42. 9.2971
      43. 11.458646
      44. 5.14942
      45. 8.953911
      46. 12.350825
      47. 5.462824
      48. 7.74842
      49. 6.550347
      50. 13.46676
      51. 7.071318
      52. 8.235477
      53. 13.777935
      54. 7.547465
      55. 7.19342
      56. 12.782871
      57. 8.583272
      58. 8.213192
      59. 12.061703
      60. 5.75262
      61. 8.788547
      62. 11.336652
      63. 7.257009
      64. 5.947267
      65. 11.087474
      66. 6.111877
      67. 7.216264
      68. 9.869136
      69. 5.977664
      70. 5.757616
      71. 10.756687
      72. 8.567621
      73. 6.240301
      74. 8.608599
      75. 9.448903
      76. 7.870084
      77. 8.069032
      78. 6.856472
      79. 5.131448
      80. 7.554028
      81. 6.455255
      82. 6.448757
      83. 6.781749
      84. 5.53307
      85. 5.676079
      86. 4.532972
      87. 6.297273
      88. 4.445574
      89. 5.404421
      90. 5.369674
      91. 4.544421
      92. 5.241844
      93. 8.438225
      94. 3.293837
      95. 6.064354
      96. 7.505684
      97. 3.861956
      98. 3.023202
      99. 7.406116
      100. 2.605406
      101. 3.851974
      102. 6.460816
      103. 2.491944
      104. 3.796288
      105. 8.235375
      106. 9.803521
      107. 6.816866
      108. 7.286186
      109. 8.849794
      110. 5.491662
      111. 8.000818
      112. 10.936665
      113. 7.196655
      114. 9.484758
      115. 9.912127
      116. 5.970216
      117. 10.235932
      118. 12.097275
      119. 4.987969
      120. 9.839645
      121. 10.935543
      122. 4.189798
      123. 8.785512
      124. 12.882581
      125. 6.420446
      126. 7.8837
      127. 13.112136
      128. 4.679312
      129. 7.60224
      130. 11.775131
      131. 5.534734
      132. 6.810882
  • Mass ( daltons, array[44])
    1. 12.011
    2. 12.011
    3. 12.011
    4. 12.011
    5. 12.011
    6. 12.011
    7. 15.999
    8. 12.011
    9. 12.011
    10. 12.011
    11. 12.011
    12. 15.999
    13. 12.011
    14. 12.011
    15. 12.011
    16. 12.011
    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
    29. 1.008
    30. 1.008
    31. 1.008
    32. 1.008
    33. 1.008
    34. 1.008
    35. 1.008
    36. 1.008
    37. 1.008
    38. 1.008
    39. 1.008
    40. 1.008
    41. 1.008
    42. 1.008
    43. 1.008
    44. 1.008
  • Elements
    • Number ( array[44])
      1. 6
      2. 6
      3. 6
      4. 6
      5. 6
      6. 6
      7. 8
      8. 6
      9. 6
      10. 6
      11. 6
      12. 8
      13. 6
      14. 6
      15. 6
      16. 6
      17. 1
      18. 1
      19. 1
      20. 1
      21. 1
      22. 1
      23. 1
      24. 1
      25. 1
      26. 1
      27. 1
      28. 1
      29. 1
      30. 1
      31. 1
      32. 1
      33. 1
      34. 1
      35. 1
      36. 1
      37. 1
      38. 1
      39. 1
      40. 1
      41. 1
      42. 1
      43. 1
      44. 1
    • Atom count : 44
    • Heavy atom count : 16
  • Core electrons ( array[44])
    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
    29. 0
    30. 0
    31. 0
    32. 0
    33. 0
    34. 0
    35. 0
    36. 0
    37. 0
    38. 0
    39. 0
    40. 0
    41. 0
    42. 0
    43. 0
    44. 0

  • Done : True
  • Scf
    • Targets ( array[46, 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]
      24. [1e-08, 1e-07, 5e-09]
      25. [1e-08, 1e-07, 5e-09]
      26. [1e-08, 1e-07, 5e-09]
      27. [1e-08, 1e-07, 5e-09]
      28. [1e-08, 1e-07, 5e-09]
      29. [1e-08, 1e-07, 5e-09]
      30. [1e-08, 1e-07, 5e-09]
      31. [1e-08, 1e-07, 5e-09]
      32. [1e-08, 1e-07, 5e-09]
      33. [1e-08, 1e-07, 5e-09]
      34. [1e-08, 1e-07, 5e-09]
      35. [1e-08, 1e-07, 5e-09]
      36. [1e-08, 1e-07, 5e-09]
      37. [1e-08, 1e-07, 5e-09]
      38. [1e-08, 1e-07, 5e-09]
      39. [1e-08, 1e-07, 5e-09]
      40. [1e-08, 1e-07, 5e-09]
      41. [1e-08, 1e-07, 5e-09]
      42. [1e-08, 1e-07, 5e-09]
      43. [1e-08, 1e-07, 5e-09]
      44. [1e-08, 1e-07, 5e-09]
      45. [1e-08, 1e-07, 5e-09]
      46. [1e-08, 1e-07, 5e-09]
    • Values ( list(46, [14, 12, 10, 10, 10, 11, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 9, 10, 10, 10, 10, 10, 10, 11, 10, 10, 10, 10, 10, 10, 8, 11, 12, 11, 11, 12, 10, 10, 10, 10, 9, 8, 8, 5], 3))
      1. [[0.0, 0.07857356, 0.00167833], [-0.244692796837, 0.04800705, 0.00118345], [-0.098468837994, 0.06575286, 0.00193429], [-0.139770726765, 0.03361367, 0.00081267], [-0.040524601017, 0.01086133, 0.00023198], [-0.001884403907, 0.00433144, 9.541e-05], [-0.0002094789, 0.000229, 0.001239], [-7.6755e-05, 0.000408, 0.000834], [-1.478e-07, 0.000465, 0.000597], [-1.6248e-06, 0.000169, 0.00026], [2.51e-08, 7.4e-05, 0.000137], [-1.154e-07, 6e-06, 2.3e-05], [-4.9e-09, 5e-06, 1.5e-05], [9.6518e-09, 2.72e-15, 2.9643e-17]]
      2. [[0.0, 0.00646163, 0.00016969], [-0.003947991, 0.001487, 0.018324], [-0.0104354885, 0.001876, 0.005556], [-0.0002167477, 0.000848, 0.002855], [-5.68955e-05, 0.000288, 0.001164], [-1.06194e-05, 0.00033, 0.000657], [-2.895e-07, 0.000229, 0.000418], [-1.3599e-06, 0.000102, 0.000134], [1.06e-08, 6.7e-05, 9.6e-05], [-5.42e-08, 2.5e-05, 3.3e-05], [-6.5e-09, 1.3e-05, 1.8e-05], [7.1572e-09, 3.1086e-15, 1.8e-05]]
      3. [[0.0, 0.00441999, 0.00010252], [-0.0018979732, 0.001394, 0.01337], [-0.0051056589, 0.001145, 0.002886], [-0.0001130687, 0.000615, 0.001862], [-6.9741e-06, 0.000284, 0.001211], [-1.13636e-05, 0.000104, 0.000531], [2.653e-07, 6.4e-05, 0.000242], [-9.606e-07, 8e-06, 3.6e-05], [5.8e-09, 4e-06, 2e-05], [-7.0621e-09, 3.5527e-15, 2e-05]]
      4. [[0.0, 0.00551583, 9.76e-05], [-0.0020540992, 0.001609, 0.016732], [-0.0055848663, 0.001205, 0.002905], [-0.0001324148, 0.000526, 0.002305], [5.1739e-06, 0.000337, 0.001438], [-1.59246e-05, 0.0001, 0.000309], [2.031e-07, 7.6e-05, 0.000187], [-4.607e-07, 4e-05, 5e-05], [-8e-10, 2.7e-05, 3.3e-05], [-2.5005e-09, 5.3291e-15, 3.3e-05]]
      5. [[0.0, 0.00678521, 0.00010757], [-0.0026229498, 0.001734, 0.020579], [-0.0071502983, 0.001467, 0.003573], [-0.0001749127, 0.000433, 0.002247], [6.1263e-06, 0.000288, 0.001438], [-1.30722e-05, 4.6e-05, 0.000218], [8.86e-08, 2.4e-05, 0.000133], [-2.017e-07, 7e-06, 2.1e-05], [-1.35e-08, 7e-06, 1.3e-05], [9.0408e-09, 3.1086e-15, 1.3e-05]]
      6. [[0.0, 0.00735199, 0.00011643], [-0.0030736773, 0.001728, 0.022287], [-0.0083832863, 0.001601, 0.003893], [-0.0002061572, 0.000373, 0.00189], [3.3154e-06, 0.000252, 0.001218], [-8.5951e-06, 0.0001, 0.000162], [5.56e-08, 8.6e-05, 0.000101], [-1.67e-07, 5.8e-05, 6.6e-05], [3e-10, 3.9e-05, 4.4e-05], [-3.6e-09, 6e-06, 9e-06], [7.0875e-09, 2.2204e-15, 9e-06]]
      7. [[0.0, 0.00844045, 0.00013318], [-0.0039830499, 0.001975, 0.025579], [-0.0108592734, 0.001752, 0.004791], [-0.0002635829, 0.000718, 0.001682], [2.2148e-06, 0.000581, 0.001084], [-7.7902e-06, 0.000218, 0.000261], [5.83e-08, 0.000154, 0.000182], [-2.722e-07, 7.4e-05, 8.9e-05], [4e-09, 4.4e-05, 5.4e-05], [-1.7278e-08, 3.1086e-15, 5.4e-05]]
      8. [[0.0, 0.00815277, 0.00014167], [-0.0044342638, 0.001847, 0.024703], [-0.0120872522, 0.001751, 0.004977], [-0.0002923781, 0.001137, 0.00149], [2.5786e-06, 0.000916, 0.000954], [-9.0601e-06, 0.000314, 0.000358], [1.598e-07, 0.000188, 0.000219], [-4.759e-07, 6.1e-05, 7.5e-05], [3.8e-09, 3.8e-05, 4.6e-05], [-1.3906e-08, 5.3291e-15, 4.6e-05]]
      9. [[0.0, 0.00731375, 0.00014314], [-0.0044679624, 0.001672, 0.022319], [-0.0121767013, 0.001693, 0.004931], [-0.0002932049, 0.001318, 0.001626], [4.4373e-06, 0.001044, 0.00104], [-1.17047e-05, 0.000338, 0.000343], [2.125e-07, 0.000209, 0.000221], [-5.313e-07, 6.1e-05, 7e-05], [5.2e-09, 3.7e-05, 4.1e-05], [-9.0869e-09, 3.1086e-15, 4.1e-05]]
      10. [[0.0, 0.00728088, 0.00014061], [-0.0043701052, 0.001725, 0.022042], [-0.0119083461, 0.001625, 0.005358], [-0.0002852617, 0.001269, 0.001863], [5.9572e-06, 0.001003, 0.001187], [-1.34256e-05, 0.00032, 0.000342], [1.922e-07, 0.000211, 0.000232], [-4.436e-07, 6.5e-05, 7e-05], [4.6e-09, 3.8e-05, 3.9e-05], [-1.0708e-08, 4.885e-15, 3.9e-05]]
      11. [[0.0, 0.00568122, 0.00010925], [-0.0026486383, 0.001379, 0.017321], [-0.0072241524, 0.001205, 0.003936], [-0.0001762831, 0.000825, 0.001411], [3.1573e-06, 0.000665, 0.000925], [-7.7176e-06, 0.000242, 0.00026], [1.226e-07, 0.000164, 0.000178], [-2.791e-07, 5.6e-05, 6.3e-05], [4e-09, 3.4e-05, 3.8e-05], [-5.9766e-09, 3.1086e-15, 3.8e-05]]
      12. [[0.0, 0.00515167, 8.052e-05], [-0.0014277171, 0.000952, 0.015727], [-0.0039009132, 0.000843, 0.002728], [-9.85908e-05, 0.000568, 0.000681], [8.344e-07, 0.000473, 0.000504], [-3.1604e-06, 0.000202, 0.00024], [8.22e-08, 0.000127, 0.000154], [-1.912e-07, 3.6e-05, 4.3e-05], [5.1e-09, 2.3e-05, 2.7e-05], [-7.1408e-09, 3.5527e-15, 2.7e-05]]
      13. [[-699.794047661, 0.002983, 0.014753], [-0.003637553, 0.001642, 0.005036], [-0.0003615246, 0.000516, 0.000715], [-3.0223e-06, 0.000554, 0.000647], [-1.4587e-06, 0.000304, 0.000331], [-3.949e-07, 0.000132, 0.000192], [-1.105e-07, 5.2e-05, 7.3e-05], [-4.75e-08, 3.1e-05, 4e-05], [-8.1e-09, 1.8e-05, 2.4e-05], [-3.07e-09, 2.2204e-15, 2.4e-05]]
      14. [[0.0, 0.00401808, 7.666e-05], [-0.0012239945, 0.000898, 0.012267], [-0.0033502761, 0.000837, 0.002239], [-8.75391e-05, 0.000486, 0.000609], [-1.122e-07, 0.000427, 0.000524], [-1.5581e-06, 0.000202, 0.000244], [3.39e-08, 0.000116, 0.000148], [-1.249e-07, 2.5e-05, 5e-05], [-1.2e-09, 1.3e-05, 2.6e-05], [-1.2076e-08, 3.1086e-15, 2.6e-05]]
      15. [[0.0, 0.00412133, 8.768e-05], [-0.0015991954, 0.001068, 0.012902], [-0.0043748961, 0.000945, 0.002436], [-0.0001131582, 0.000634, 0.000762], [2.459e-07, 0.000529, 0.000628], [-2.4967e-06, 0.000204, 0.00025], [3.57e-08, 0.000122, 0.000151], [-1.398e-07, 3.5e-05, 5.6e-05], [2e-10, 1.9e-05, 3e-05], [-1.2505e-08, 2.6645e-15, 3e-05]]
      16. [[0.0, 0.00511018, 0.00010154], [-0.0021378832, 0.001276, 0.01599], [-0.0058449682, 0.001203, 0.0028], [-0.0001495894, 0.00082, 0.001351], [2.0379e-06, 0.000632, 0.0009], [-5.8832e-06, 0.000209, 0.000247], [7.39e-08, 0.000144, 0.000165], [-1.851e-07, 5e-05, 5.3e-05], [1.4e-09, 2.7e-05, 3e-05], [-1.3001e-08, 3.5527e-15, 3e-05]]
      17. [[0.0, 0.00404728, 7.87e-05], [-0.0013298303, 0.000988, 0.012643], [-0.0036337138, 0.000942, 0.002244], [-9.18141e-05, 0.000523, 0.001032], [9.045e-07, 0.000405, 0.000689], [-3.0835e-06, 0.000144, 0.000162], [3.69e-08, 0.000103, 0.000113], [-9.1e-08, 4e-05, 4.3e-05], [-2.3e-09, 2.2e-05, 2.4e-05], [-1.1144e-08, 5.3291e-15, 2.4e-05]]
      18. [[0.0, 0.00712006, 0.00013249], [-0.0038905049, 0.001621, 0.022065], [-0.0106235437, 0.001654, 0.004088], [-0.0002642319, 0.000694, 0.002648], [7.3449e-06, 0.000488, 0.001687], [-1.63811e-05, 0.000138, 0.000266], [7.78e-08, 0.000115, 0.000168], [-2.149e-07, 6.6e-05, 7e-05], [8.9e-09, 4.2e-05, 4.4e-05], [-8.6769e-09, 4.885e-15, 4.4e-05]]
      19. [[-699.7990149415, 0.000926, 0.003389], [-0.0003504715, 0.001163, 0.001545], [-3.69049e-05, 0.000383, 0.000628], [4.628e-07, 0.000315, 0.00037], [-1.3155e-06, 8.2e-05, 9.1e-05], [8e-09, 5.4e-05, 5.8e-05], [-2.2e-08, 1e-05, 2e-05], [-2e-09, 4e-06, 1e-05], [1.156e-09, 4.4409e-15, 1e-05]]
      20. [[0.0, 0.00784383, 0.00013249], [-0.0042382045, 0.001894, 0.02399], [-0.0116179258, 0.003588, 0.005024], [-0.0003152158, 0.000781, 0.001216], [-7.093e-07, 0.000856, 0.001069], [-6.2177e-06, 0.000494, 0.000561], [1.673e-07, 0.000266, 0.000312], [-5.276e-07, 2.8e-05, 6.6e-05], [-2.8e-09, 1.6e-05, 4.5e-05], [-1.5491e-08, 3.9968e-15, 4.5e-05]]
      21. [[0.0, 0.00313445, 6.333e-05], [-0.0009113012, 0.001003, 0.010106], [-0.0025041025, 0.002178, 0.003023], [-7.10476e-05, 0.00116, 0.001507], [2.1987e-06, 0.000937, 0.001081], [-4.5735e-06, 0.00019, 0.000238], [5.95e-08, 9.5e-05, 0.000118], [-1.657e-07, 7e-06, 3.1e-05], [7.7e-09, 4e-06, 1.9e-05], [-1.3354e-08, 3.1086e-15, 1.9e-05]]
      22. [[0.0, 0.00765332, 0.00015237], [-0.0052559943, 0.002271, 0.023222], [-0.0144188197, 0.004952, 0.007187], [-0.0004005762, 0.002572, 0.003465], [1.23639e-05, 0.002104, 0.002445], [-2.57551e-05, 0.000485, 0.000591], [4.047e-07, 0.000254, 0.000311], [-9.271e-07, 1.5e-05, 9.3e-05], [2.6e-09, 8e-06, 5.6e-05], [-2.1211e-08, 4.4409e-15, 5.6e-05]]
      23. [[0.0, 0.00789477, 0.00015526], [-0.005429169, 0.002263, 0.02394], [-0.0148972906, 0.004947, 0.007613], [-0.0004174701, 0.002677, 0.003763], [1.43067e-05, 0.002174, 0.002564], [-2.92469e-05, 0.000529, 0.000657], [5.084e-07, 0.000279, 0.000354], [-1.1089e-06, 1.6e-05, 9.9e-05], [7e-09, 9e-06, 6e-05], [-2.3625e-08, 3.9968e-15, 6e-05]]
      24. [[0.0, 0.00769592, 0.00013998], [-0.0044387111, 0.0023, 0.024786], [-0.0122218061, 0.005073, 0.0079], [-0.0003673443, 0.001988, 0.003152], [8.6038e-06, 0.001727, 0.002078], [-2.12774e-05, 0.000564, 0.000703], [5e-07, 0.000299, 0.000385], [-1.0772e-06, 1.8e-05, 9.6e-05], [8.9e-09, 1.1e-05, 5.9e-05], [-2.6318e-08, 2.6645e-15, 5.9e-05]]
      25. [[0.0, 0.00693485, 0.0001229], [-0.0033081434, 0.001998, 0.022304], [-0.0091295794, 0.004447, 0.006917], [-0.0002868948, 0.00112, 0.00183], [9.767e-07, 0.000838, 0.0011], [-9.66e-06, 0.000522, 0.000636], [3.336e-07, 0.000302, 0.000377], [-7.211e-07, 3.1e-05, 6.8e-05], [1.27e-08, 1.7e-05, 4.4e-05], [-2.3963e-08, 5.3291e-15, 4.4e-05]]
      26. [[0.0, 0.00657146, 0.00013831], [-0.0041477337, 0.001962, 0.021098], [-0.011403873, 0.004398, 0.006198], [-0.0003343082, 0.001126, 0.001687], [1.6205e-06, 0.000196, 0.001302], [-1.1888e-05, 0.000142, 0.000307], [1.032e-07, 0.000103, 0.000183], [-3.192e-07, 4.7e-05, 5.3e-05], [-2.2e-09, 3.5e-05, 3.7e-05], [-7.6e-09, 8e-06, 9e-06], [-4.6589e-10, 4.4409e-15, 9e-06]]
      27. [[0.0, 0.00644069, 0.00013298], [-0.0036926527, 0.002036, 0.020658], [-0.0101662484, 0.004562, 0.00595], [-0.0003055897, 0.001167, 0.001543], [1.3789e-06, 0.000312, 0.001191], [-1.09394e-05, 0.000289, 0.000339], [2.026e-07, 0.000199, 0.000236], [-4.407e-07, 6e-05, 7.1e-05], [4.3e-09, 3.8e-05, 4.2e-05], [-1.4752e-08, 3.1086e-15, 4.2e-05]]
      28. [[0.0, 0.00421441, 8.626e-05], [-0.001375995, 0.0014, 0.013541], [-0.003802296, 0.003076, 0.003974], [-0.0001219988, 0.000766, 0.001221], [4.899e-07, 0.000519, 0.000637], [-4.2699e-06, 0.000291, 0.000341], [1.577e-07, 0.00017, 0.000202], [-3.21e-07, 2.1e-05, 5.5e-05], [1.7e-09, 1.2e-05, 3.5e-05], [-1.2911e-08, 3.5527e-15, 3.5e-05]]
      29. [[0.0, 0.00597036, 0.00012851], [-0.0031429159, 0.002159, 0.018994], [-0.0086726994, 0.004549, 0.006045], [-0.0002703893, 0.001255, 0.002229], [2.8762e-06, 0.001065, 0.001168], [-1.12732e-05, 0.000429, 0.000507], [3.719e-07, 0.000226, 0.00028], [-7.831e-07, 1.9e-05, 6.2e-05], [1.05e-08, 1e-05, 3.9e-05], [-1.4562e-08, 3.1086e-15, 3.9e-05]]
      30. [[0.0, 0.00628855, 0.00013287], [-0.0030414126, 0.001828, 0.019825], [-0.0083762382, 0.003689, 0.005234], [-0.0002526825, 0.000988, 0.001582], [1.183e-06, 0.000733, 0.000985], [-8.2341e-06, 0.000334, 0.000372], [1.796e-07, 0.000196, 0.000217], [-4.899e-07, 4e-05, 7.9e-05], [6.7e-09, 2.2e-05, 4.9e-05], [-1.9082e-08, 5.3291e-15, 4.9e-05]]
      31. [[0.0, 0.00634371, 0.00014755], [-0.0042908596, 0.002318, 0.020171], [-0.011806682, 0.004497, 0.005865], [-0.0003478757, 0.00114, 0.0018], [1.3724e-06, 0.000566, 0.001128], [-1.1702e-05, 0.000379, 0.000395], [2.917e-07, 0.00024, 0.000254], [-6.073e-07, 5.2e-05, 6.6e-05], [1.04e-08, 2.9e-05, 4.6e-05], [-1.9273e-08, 7.5495e-15, 4.6e-05]]
      32. [[0.0, 0.00275361, 5.621e-05], [-0.0006144078, 0.000912, 0.008717], [-0.0016900101, 0.001971, 0.00237], [-5.11726e-05, 0.000464, 0.000823], [-1.009e-07, 0.000291, 0.000373], [-1.2927e-06, 0.000186, 0.000217], [5.7e-08, 0.000103, 0.000119], [-1.225e-07, 1.1e-05, 2.3e-05], [1.28e-08, 5e-06, 1.2e-05], [-8.4418e-09, 3.9968e-15, 1.2e-05]]
      33. [[-699.8010844424, 0.001325, 0.003979], [-0.0003741824, 0.000813, 0.001341], [-3.67664e-05, 0.000285, 0.000199], [-3.379e-07, 0.000223, 0.000204], [-1.088e-07, 0.000114, 8.4e-05], [-6.84e-08, 2.2e-05, 5.5e-05], [-5.8e-09, 1e-05, 2.2e-05], [-9.6704e-09, 3.9968e-15, 2.2e-05]]
      34. [[0.0, 0.00334952, 6.863e-05], [-0.0008319749, 0.000988, 0.01051], [-0.0022957582, 0.001908, 0.002684], [-7.06335e-05, 0.000435, 0.000554], [-5.959e-07, 6.4e-05, 0.000417], [-1.1243e-06, 4.7e-05, 0.000165], [-1.74e-08, 2.5e-05, 8.1e-05], [-4.88e-08, 1.1e-05, 2.8e-05], [-7.9e-09, 8e-06, 1e-05], [6e-09, 6e-06, 8e-06], [9.8129e-09, 2.2204e-15, 8e-06]]
      35. [[0.0, 0.00766582, 0.0001585], [-0.0045705183, 0.002153, 0.023389], [-0.012600992, 0.004606, 0.005981], [-0.0003831314, 0.001044, 0.001249], [-3.2823e-06, 0.000233, 0.000883], [-5.8659e-06, 0.000103, 0.000365], [-9.4e-08, 3.3e-05, 0.000194], [-2.238e-07, 2.8e-05, 6.7e-05], [-1.1e-08, 7e-06, 2.8e-05], [6e-10, 5e-06, 1.6e-05], [1.53e-08, 3e-06, 1e-05], [-1.2312e-08, 4.4409e-15, 1e-05]]
      36. [[0.0, 0.00477742, 0.00010241], [-0.002013989, 0.001317, 0.014557], [-0.0055416732, 0.002906, 0.003748], [-0.0001615538, 0.00063, 0.000763], [-1.7269e-06, 0.000139, 0.000482], [-1.764e-06, 8.4e-05, 0.000147], [-6.35e-08, 5.2e-05, 0.000102], [-4.2e-08, 2.2e-05, 4.5e-05], [-7.1e-09, 1.7e-05, 2.3e-05], [4e-10, 1e-05, 1.1e-05], [3.04e-10, 2.6645e-15, 1.1e-05]]
      37. [[0.0, 0.00838116, 0.00015694], [-0.0051509654, 0.002093, 0.025338], [-0.0141186429, 0.003816, 0.004673], [-0.0003802146, 0.00078, 0.001006], [-3.8248e-06, 0.000124, 0.000614], [-3.1669e-06, 0.000152, 0.000179], [-1.686e-07, 0.000134, 0.000129], [-2.09e-08, 5.9e-05, 7e-05], [-3.99e-08, 1.2e-05, 2.7e-05], [-3e-10, 4e-06, 1.6e-05], [7.9191e-09, 3.9968e-15, 1.6e-05]]
      38. [[0.0, 0.00724107, 0.00015915], [-0.0050411233, 0.001983, 0.022033], [-0.0138558319, 0.004329, 0.00647], [-0.0003970307, 0.000934, 0.001164], [-3.1853e-06, 0.000441, 0.000738], [-4.9986e-06, 0.000292, 0.0003], [-8.57e-08, 0.000143, 0.000215], [-3.262e-07, 6.3e-05, 0.000119], [-1.13e-08, 4.1e-05, 4.9e-05], [-6.7e-09, 1.2e-05, 2.6e-05], [4.7e-09, 4e-06, 2e-05], [-8.564e-10, 3.9968e-15, 2e-05]]
      39. [[0.0, 0.00487022, 0.00010223], [-0.00203727, 0.001136, 0.014799], [-0.0055981522, 0.002237, 0.003622], [-0.0001574881, 0.000479, 0.000735], [-1.5759e-06, 0.000359, 0.000437], [-1.5725e-06, 0.000234, 0.000263], [-2.25e-08, 0.000125, 0.000178], [-1.354e-07, 2e-05, 6.2e-05], [-2.3e-09, 5e-06, 2.5e-05], [-1.4727e-08, 3.9968e-15, 2.5e-05]]
      40. [[-699.8000191693, 0.002881, 0.009702], [-0.0016357698, 0.001378, 0.003475], [-0.000153456, 0.000218, 0.000597], [-7.978e-07, 0.000151, 0.000516], [-1.1257e-06, 8.9e-05, 0.000159], [-4.6e-08, 6.1e-05, 0.000105], [-5.82e-08, 3.1e-05, 3.6e-05], [-1.9e-09, 2e-05, 2.7e-05], [3.3e-09, 9e-06, 1.2e-05], [-2.9664e-09, 3.1086e-15, 1.2e-05]]
      41. [[0.0, 0.00883633, 0.00011967], [-0.0035094941, 0.001949, 0.02696], [-0.0095607518, 0.001934, 0.005901], [-0.0002253596, 0.000536, 0.001362], [3.626e-07, 0.00041, 0.000754], [-4.958e-06, 0.000258, 0.000254], [1.943e-07, 0.000164, 0.000167], [-3.149e-07, 2.3e-05, 3.3e-05], [-6.9e-09, 1.5e-05, 2.2e-05], [4.8501e-09, 3.1086e-15, 2.2e-05]]
      42. [[-699.8006682001, 0.002289, 0.007991], [-0.0011199632, 0.001123, 0.002942], [-0.0001057202, 0.000198, 0.000486], [-6.275e-07, 9.4e-05, 0.000425], [-7.037e-07, 6e-05, 0.000137], [-7.19e-08, 4.3e-05, 0.000107], [-2.06e-08, 2.4e-05, 3.1e-05], [-1.6e-09, 1.6e-05, 2.1e-05], [-4.4e-09, 8e-06, 1.2e-05], [1.2933e-09, 3.5527e-15, 1.2e-05]]
      43. [[-699.8014274225, 0.001167, 0.004313], [-0.0004412529, 0.000518, 0.001442], [-4.17806e-05, 0.0001, 0.000289], [-3.024e-07, 0.000132, 0.000261], [-1.864e-07, 7.1e-05, 7.5e-05], [-5.32e-08, 3.7e-05, 6e-05], [-2.2e-09, 2.3e-05, 2.9e-05], [-8.6e-09, 9e-06, 1.5e-05], [-2.7978e-10, 6.2172e-15, 1.5e-05]]
      44. [[-699.8017268107, 0.000689, 0.002542], [-0.0001764019, 0.000402, 0.000808], [-1.70203e-05, 0.000128, 0.000167], [-1.616e-07, 9.5e-05, 0.00013], [-5.53e-08, 6.1e-05, 6e-05], [-2.17e-08, 2.7e-05, 2.8e-05], [1e-08, 1.2e-05, 1.8e-05], [-1.12e-08, 4.885e-15, 1.8e-05]]
      45. [[-699.8018414299, 0.000484, 0.001938], [-7.63757e-05, 0.000298, 0.000626], [-7.4441e-06, 7.5e-05, 0.000165], [-5.6e-08, 3e-05, 0.000125], [-6.39e-08, 2e-05, 3.1e-05], [-5.1e-09, 1e-05, 1.6e-05], [8.5e-09, 6e-06, 7e-06], [-6.4557e-09, 4.885e-15, 7e-06]]
      46. [[-699.8019189068, 0.000181, 0.000584], [-6.897e-06, 8.5e-05, 0.000201], [-6.87e-07, 2.7e-05, 8e-05], [3.7e-09, 1.2e-05, 5.6e-05], [-1.5217e-08, 3.1086e-15, 2.8864e-17]]
    • Scf energies ( eV, array[46])
      1. -19041.222032612983
      2. -19041.910679842087
      3. -19042.098325471685
      4. -19042.173192427486
      5. -19042.220747588228
      6. -19042.262369034346
      7. -19042.304944783737
      8. -19042.34743998743
      9. -19042.385598784796
      10. -19042.415300555807
      11. -19042.437861243037
      12. -19042.45744827011
      13. -19042.4744325282
      14. -19042.488689661284
      15. -19042.499126315906
      16. -19042.505282891772
      17. -19042.507571097147
      18. -19042.508909625172
      19. -19042.510801632776
      20. -19042.51366671951
      21. -19042.51615438433
      22. -19042.522171365792
      23. -19042.52748330027
      24. -19042.533741646715
      25. -19042.542594054503
      26. -19042.55131394284
      27. -19042.55583946829
      28. -19042.558887959756
      29. -19042.56317212022
      30. -19042.56520535491
      31. -19042.565494067705
      32. -19042.567670706394
      33. -19042.56833602476
      34. -19042.56917141428
      35. -19042.57081307714
      36. -19042.57205500475
      37. -19042.573996537074
      38. -19042.57402565326
      39. -19042.575818339305
      40. -19042.57676937721
      41. -19042.57654161792
      42. -19042.577725041054
      43. -19042.578270629325
      44. -19042.578417298693
      45. -19042.57849376268
      46. -19042.578528593254
  • Geometric targets ( array[5])
    1. 5e-06
    2. 0.0003
    3. 0.0001
    4. 0.004
    5. 0.002
  • Geometric values ( array[45, 5])
    1. [nan, 0.0680996259, 0.0096341773, 0.0681774109, 0.0200894859]
    2. [-0.0253073183, 0.0152594458, 0.0030002607, 0.0843070901, 0.0200894859]
    3. [-0.0068958488, 0.0059168703, 0.0011615358, 0.1046996748, 0.0200894859]
    4. [-0.0027513057, 0.0053251831, 0.0008082063, 0.115204761, 0.0200894859]
    5. [-0.0017476263, 0.0031731926, 0.0005849186, 0.1171120159, 0.0200894859]
    6. [-0.0015295564, 0.0027600577, 0.0005179087, 0.1204796229, 0.0200894859]
    7. [-0.0015646293, 0.0031803597, 0.0006038431, 0.1232268687, 0.0200894859]
    8. [-0.0015616724, 0.0043515811, 0.0006358733, 0.1159281575, 0.0200894859]
    9. [-0.0014023143, 0.0027722287, 0.0004972183, 0.1007523306, 0.0200894859]
    10. [-0.0010915124, 0.0011115749, 0.0003027116, 0.0674111696, 0.0200894859]
    11. [-0.0008290951, 0.0007255946, 0.0002340263, 0.0743033773, 0.0200894859]
    12. [-0.0007198115, 0.0008747446, 0.0002282399, 0.0747553651, 0.0200894859]
    13. [-0.0006241555, 0.0009667392, 0.0002068631, 0.0728015609, 0.0200894859]
    14. [-0.0005239379, 0.0008740347, 0.0001739825, 0.0851252074, 0.0200894859]
    15. [-0.0003835476, 0.0007361558, 0.0001352335, 0.1018359122, 0.0200894859]
    16. [-0.0002262476, 0.0007796557, 0.0001263526, 0.0757742342, 0.012185938]
    17. [-8.40893e-05, 0.0007306299, 0.000111052, 0.1181747677, 0.0166936581]
    18. [-4.91898e-05, 0.0009343821, 0.0001745656, 0.0204566715, 0.0059880129]
    19. [-6.95265e-05, 0.0009549741, 0.0001416289, 0.071047127, 0.0190311399]
    20. [-0.0001052915, 0.0013323234, 0.0002130064, 0.0467302466, 0.010381247]
    21. [-9.14199e-05, 0.0011621027, 0.0002025835, 0.1162759034, 0.0200894859]
    22. [-0.0002211209, 0.0012564993, 0.0002128517, 0.124064242, 0.0200894859]
    23. [-0.0001952116, 0.0017322852, 0.0002548708, 0.1226802281, 0.0200894859]
    24. [-0.0002299865, 0.002340232, 0.000361042, 0.1075416908, 0.0200894859]
    25. [-0.0003253258, 0.0024103753, 0.0003670211, 0.1026374629, 0.0200894859]
    26. [-0.0003204452, 0.0014509449, 0.0002619117, 0.1156657117, 0.0200894859]
    27. [-0.0001663142, 0.0014310725, 0.0002083291, 0.0836257141, 0.0147666557]
    28. [-0.0001120302, 0.0007367878, 0.0001461196, 0.1166468433, 0.0200894859]
    29. [-0.0001574349, 0.0014412123, 0.0002053535, 0.1096572598, 0.0200894859]
    30. [-7.47242e-05, 0.0010174078, 0.0001907252, 0.1277812485, 0.0200894859]
    31. [-1.06028e-05, 0.0025422392, 0.0003533492, 0.0596914707, 0.0092215311]
    32. [-7.9996e-05, 0.0011153756, 0.0001653497, 0.010188498, 0.0033465967]
    33. [-2.44501e-05, 0.0005293966, 6.56203e-05, 0.0567614051, 0.0089236818]
    34. [-3.06935e-05, 0.0003221988, 6.03599e-05, 0.1276498084, 0.0200894859]
    35. [-6.03323e-05, 0.0005714446, 0.0001300881, 0.0756973123, 0.0127040419]
    36. [-4.56401e-05, 0.0009896538, 0.000135979, 0.0875221303, 0.0191138696]
    37. [-7.13544e-05, 0.0019429087, 0.0002082888, 0.1145429635, 0.0200894859]
    38. [-1.0655e-06, 0.0015175613, 0.0002064117, 0.0682386966, 0.0129403371]
    39. [-6.58836e-05, 0.0009672471, 0.0001505988, 0.0446563545, 0.007370173]
    40. [-3.49453e-05, 0.0006333186, 0.0001245534, 0.1232728258, 0.0200894859]
    41. [8.3666e-06, 0.0008824177, 0.0001731256, 0.0366032885, 0.006345318]
    42. [-4.34855e-05, 0.0003623332, 8.46258e-05, 0.0246330741, 0.0037174949]
    43. [-2.00519e-05, 0.0001185912, 3.13617e-05, 0.0143318684, 0.0029192495]
    44. [-5.395e-06, 0.0001540769, 2.7343e-05, 0.0114610989, 0.002141118]
    45. [-2.8038e-06, 9.06504e-05, 1.81223e-05, 0.0034677779, 0.0008105553]

  • Displacement ( delta angstrom, array[126, 44, 3])
    1. [[0.263775, -0.079685, 0.121776], [0.1581, -0.082235, 0.063743], [0.053969, 0.027708, -0.013699], [-0.0355, 0.015921, -0.049407], [-0.088655, 0.00117, -0.056676], [-0.070708, 0.00096, -0.03412], [-0.051422, -0.016503, -0.012193], [-0.05758, -0.049073, -0.009574], [-0.029057, -0.068908, 0.010262], [-0.018895, -0.078185, 0.017539], [0.011981, -0.098516, 0.037905], [-0.063248, 0.035018, -0.028076], [-0.045569, 0.044425, -0.012595], [-0.026594, 0.102542, -0.020208], [0.002093, 0.125314, -0.005997], [-0.020286, 0.124322, -0.022854], [0.317162, 0.032347, 0.128751], [0.337956, -0.157405, 0.179406], [0.220476, -0.113654, 0.104069], [0.20639, -0.059695, 0.085284], [0.106283, -0.19487, 0.059134], [0.109454, 0.133468, -0.019776], [-0.002725, 0.017961, -0.035971], [-0.05063, 0.020291, -0.069133], [-0.142949, -0.007386, -0.080664], [-0.07599, -0.009981, -0.040051], [-0.076615, -0.063348, -0.018414], [-0.063781, -0.046498, -0.013673], [-0.009396, -0.053397, 0.017205], [-0.034178, -0.093017, 0.012849], [-0.015099, -0.053041, 0.014357], [-0.039452, -0.094651, 0.010105], [0.03325, -0.082244, 0.045629], [0.008501, -0.124451, 0.041492], [0.018747, -0.104847, 0.042752], [-0.066893, 0.028664, -0.028777], [-0.024164, 0.024824, 0.020563], [-0.053347, 0.122608, -0.050707], [-0.006968, 0.11061, -0.007146], [0.016527, 0.165158, -0.009149], [0.0292, 0.105633, 0.02198], [-0.047623, 0.14341, -0.050538], [0.001699, 0.143858, -0.013012], [-0.032474, 0.08548, -0.018343]]
    2. [[0.008526, 0.067591, -0.011263], [0.011611, 0.062955, -0.001996], [0.012803, 0.061365, 0.000937], [0.011485, 0.066032, 0.002393], [0.001305, 0.063951, 0.002833], [-0.01105, 0.055009, 0.00293], [-0.017352, 0.057116, 0.018179], [-0.038392, 0.052472, 0.03285], [0.043044, 0.002802, -0.003751], [0.087748, -0.119342, 0.014745], [0.183766, -0.175551, -0.019786], [-0.004614, 0.054777, -0.00403], [-0.041334, 0.012205, 0.007637], [-0.016068, 0.027791, -0.014594], [-0.0913, -0.056194, 0.025356], [-0.137898, -0.209341, -0.048795], [0.009546, 0.063996, -0.016756], [0.007993, 0.068192, -0.01407], [0.005785, 0.074514, -0.0104], [0.014545, 0.057008, -0.002794], [0.010413, 0.066461, 0.003256], [0.013059, 0.058724, -0.001789], [0.014353, 0.059163, 0.004601], [0.01894, 0.071887, 0.003425], [0.000992, 0.069091, 0.004126], [-0.019095, 0.045313, -0.004154], [-0.091963, 0.010539, 0.076206], [-0.059421, 0.126279, 0.026784], [0.099536, 0.050865, -0.062916], [0.015772, 0.011738, 0.011544], [0.110207, -0.118428, 0.001583], [0.023872, -0.17232, 0.069734], [0.250916, -0.125401, -0.074943], [0.162949, -0.180567, -0.006355], [0.214059, -0.264908, -0.005726], [-0.059685, -0.038102, -0.020799], [-0.071749, 0.015678, 0.061295], [0.045459, 0.0114, -0.097029], [0.000406, 0.120924, 0.020632], [-0.054099, -0.01445, 0.006188], [-0.152264, -0.04216, 0.134929], [-0.081363, -0.224641, -0.162308], [-0.185932, -0.261628, -0.018692], [-0.183475, -0.263495, -0.024991]]
    3. [[0.073145, -0.011152, -0.047336], [-0.010775, -0.02689, -0.071117], [-0.05123, 0.003951, -0.001185], [0.005793, 0.024535, 0.028243], [0.023223, 0.029391, 0.030788], [-0.004334, 0.022397, 0.008827], [-0.021197, 0.035023, 0.006649], [-0.055554, 0.065148, 0.031749], [-0.021386, 0.045538, -0.001566], [0.030064, -0.044866, 0.02803], [0.072911, -0.068713, -0.004863], [-0.000648, -0.003302, -0.0056], [0.00608, 0.022492, -0.042892], [-0.081428, -0.132613, 0.013907], [-0.052367, -0.081935, -0.059593], [0.077348, 0.116579, 0.087958], [0.058378, 0.014118, 0.005906], [0.096738, -0.03472, -0.097869], [0.130252, -0.001178, -0.031532], [-0.06453, -0.039963, -0.091713], [0.006665, -0.051217, -0.124351], [-0.068821, 0.02572, 0.046436], [-0.112423, -0.011611, -0.018884], [0.036349, 0.035126, 0.046879], [0.064523, 0.040969, 0.050437], [-0.011987, 0.027072, 0.006954], [-0.078677, 0.045942, 0.089737], [-0.084626, 0.122206, 0.017711], [0.002955, 0.068274, -0.072937], [-0.05967, 0.078824, 0.020134], [0.066019, -0.071973, 0.008069], [0.000592, -0.070305, 0.097304], [0.105078, -0.04535, -0.074568], [0.037903, -0.043993, 0.015943], [0.109994, -0.135582, 0.01769], [0.088231, 0.116619, 0.032585], [-0.006332, 0.064295, -0.186571], [-0.09663, -0.159717, 0.194035], [-0.158319, -0.26779, -0.066395], [-0.14637, -0.234298, -0.019624], [-0.039903, -0.050912, -0.275407], [0.072837, 0.087669, 0.309739], [0.084628, 0.133961, 0.032582], [0.176953, 0.284948, 0.039749]]
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    122. [[1.8e-05, -2.7e-05, 4.8e-05], [2.4e-05, -9e-06, 5e-06], [0.000121, -0.000173, -0.000111], [-7e-05, 8e-05, 6.8e-05], [-2.3e-05, -2.5e-05, 7.8e-05], [-6e-06, -3.7e-05, -4e-05], [3.3e-05, 3.6e-05, 8.6e-05], [3.9e-05, -0.000248, -0.000195], [-0.000555, -0.000138, -0.000521], [-0.002511, -0.00312, -0.00877], [0.051168, -0.019943, -0.074206], [1.2e-05, 5e-06, 1.5e-05], [-4.7e-05, -7.1e-05, 5e-06], [-1.9e-05, -2.6e-05, -1.7e-05], [3.1e-05, -7.2e-05, 7.1e-05], [0.000929, -0.001101, 0.000359], [-0.000379, 0.00019, -0.000194], [8.2e-05, 7.7e-05, 9e-06], [9.7e-05, 8.6e-05, -0.000378], [-3.6e-05, -3.4e-05, 0.000101], [-0.000248, 0.000123, -0.000141], [-0.000459, 0.000192, -0.000291], [-0.000982, 0.001905, 0.001566], [0.000751, -0.000832, -0.000787], [0.000393, 0.000268, -0.000911], [-0.000248, -0.000137, 0.000407], [-0.001033, 0.002405, 0.000132], [-0.00048, 0.000168, 0.000831], [-0.003465, 0.002069, 0.000809], [0.004839, -0.000969, 0.011151], [0.056831, 0.0039, 0.0973], [-0.023241, 0.029558, 0.000236], [-0.239138, 0.313615, -0.01913], [0.173437, 0.006106, 0.249346], [-0.541748, -0.077643, 0.655055], [0.000105, 9e-05, -0.000258], [0.000382, 0.000717, 0.000135], [0.000238, 0.000447, 0.000103], [-5.9e-05, -4.5e-05, 0.000132], [-0.00063, 0.00017, -0.000912], [0.000313, 0.000596, 8.5e-05], [0.002141, 0.003386, 0.000631], [-0.009087, 0.009472, 0.001719], [-0.004118, 0.000295, -0.006645]]
    123. [[0.000479, 0.000356, -0.000341], [9.6e-05, -3.4e-05, 1.5e-05], [0.000185, -0.000233, -0.000112], [-0.000167, 0.000183, 0.000167], [-3e-06, -1.5e-05, 6e-06], [0.000132, -1.7e-05, 1e-05], [-3.5e-05, -8e-06, -1.4e-05], [0.000121, -7.1e-05, -4.3e-05], [0.000111, -8.4e-05, 8.2e-05], [9.5e-05, -0.000115, -8e-06], [0.000877, -0.000349, -0.000987], [-9.5e-05, 3.7e-05, 6e-05], [0.001752, 0.001903, -0.002414], [0.000588, -0.000438, -0.001434], [-0.010452, -0.001206, -0.012074], [-0.070654, 0.039867, -0.042216], [-0.000815, 0.000526, -0.000518], [-0.003859, -0.003654, -9.6e-05], [-0.001051, -0.00106, 0.004688], [-9.7e-05, -8.6e-05, 0.000356], [-0.000984, 0.000442, -0.000557], [-0.001095, 0.000531, -0.000664], [-0.001118, 0.002321, 0.00192], [0.00188, -0.00205, -0.001916], [-6.2e-05, 5.7e-05, 9.5e-05], [-3.4e-05, -0.000366, 0.00062], [-0.000723, 0.000926, 2e-05], [-0.000502, -9.8e-05, 0.000661], [-0.000819, 0.001028, 7.6e-05], [-0.000591, -1.5e-05, -0.000969], [-1.2e-05, 1.8e-05, -7.6e-05], [-0.001046, 0.00128, 3.8e-05], [-0.004095, 0.005394, -0.000288], [0.001703, 8e-06, 0.002301], [-0.008063, -0.001178, 0.00977], [-0.014878, -0.012685, 0.031469], [-0.005289, -0.009929, -0.002667], [0.003227, 0.006735, 0.001003], [-0.007468, -0.00383, 0.01402], [0.096416, -0.024359, 0.136114], [0.024034, 0.042593, 0.007057], [0.010283, 0.049339, -0.001702], [0.460153, -0.487471, -0.092328], [0.372576, -0.038482, 0.59803]]
    124. [[-0.043693, -0.051732, 0.061103], [0.000751, -0.005512, 0.013367], [0.002601, -0.002202, -0.000151], [0.005704, -0.006595, -0.005636], [-0.000823, -0.000117, 0.001661], [-5.1e-05, 0.000102, 0.000123], [-2.4e-05, -4.8e-05, -3.3e-05], [-2.4e-05, 9e-06, 8.7e-05], [5.2e-05, 0.0, 8.3e-05], [9.8e-05, -2.8e-05, 0.000123], [9.5e-05, -3.4e-05, 8.7e-05], [5.3e-05, -5.2e-05, -5e-06], [-2e-06, 0.000104, 6.7e-05], [-1e-05, -2.4e-05, -0.0], [-9.6e-05, 5e-06, -0.00011], [-0.000511, 0.000278, -0.000283], [-0.092356, 0.033327, -0.033976], [0.451412, 0.425163, 0.014332], [0.162815, 0.159135, -0.709611], [0.040088, 0.035799, -0.129187], [-0.051938, 0.026339, -0.028704], [-0.019597, 0.009432, -0.011907], [-0.010011, 0.019448, 0.015959], [-0.06727, 0.073634, 0.067732], [0.009401, 0.00608, -0.023854], [0.000138, 6.7e-05, -0.000248], [0.000132, -0.000117, -1.4e-05], [0.000403, 6.4e-05, -0.000647], [-1.4e-05, -1.8e-05, 3.2e-05], [-0.00061, -6e-06, -0.001033], [-0.00086, -6e-06, -0.001513], [-0.00026, 0.000348, 3.1e-05], [-0.000372, 0.000489, 3e-06], [-0.000724, -7.5e-05, -0.001155], [-6.3e-05, -2.5e-05, 0.000103], [0.000235, 0.000112, -0.000393], [-0.000511, -0.001075, -0.000262], [6.5e-05, 0.000172, 4.5e-05], [6.9e-05, 5.9e-05, -0.000137], [0.000985, -0.000257, 0.00132], [0.00015, 0.000254, 1.9e-05], [0.00016, 0.000528, 2.1e-05], [0.003453, -0.003638, -0.000691], [0.002503, -0.000248, 0.004061]]
    125. [[0.003218, 0.005553, -0.01003], [7.2e-05, 0.000217, -0.001279], [0.00685, -0.009215, -0.00291], [0.043675, -0.049065, -0.042822], [-0.010515, -0.004036, 0.023876], [-0.000165, -0.000262, 0.000591], [-3.1e-05, -1.4e-05, -4.3e-05], [-1.2e-05, 7.6e-05, -2.3e-05], [2.6e-05, 1.5e-05, 5.6e-05], [0.000106, -6e-05, 0.000103], [0.000101, -2.8e-05, -1.4e-05], [7.2e-05, -3e-05, 4e-06], [-4e-06, 0.000139, -2.1e-05], [-1e-05, -1.2e-05, -3e-06], [-3.8e-05, 1.2e-05, -4.8e-05], [-0.000128, 5.8e-05, -7.3e-05], [0.02207, -0.009384, 0.00966], [-0.035751, -0.032438, -0.000795], [-0.026418, -0.025509, 0.112239], [-0.002831, -0.001735, 0.01135], [0.002004, -0.001421, 0.001479], [-0.041969, 0.023121, -0.028594], [-0.041896, 0.081988, 0.067624], [-0.511444, 0.563046, 0.519485], [0.120845, 0.078047, -0.300728], [0.000958, 0.001339, -0.002434], [0.000625, -0.000869, -0.000189], [-0.000493, -8e-06, 0.000305], [8.1e-05, -0.000144, 3.6e-05], [-0.000366, -2e-06, -0.000651], [-0.000689, 5.4e-05, -0.001268], [-0.000482, 0.000618, 2.8e-05], [-0.000367, 0.000493, -1.3e-05], [-0.000327, -6.2e-05, -0.000542], [-0.000566, -0.000103, 0.000695], [0.000221, -0.000256, 1.8e-05], [-0.000391, -0.000877, -0.000199], [7.2e-05, 0.000154, 3e-05], [-1.4e-05, 1.1e-05, 1e-05], [0.000456, -0.000119, 0.000596], [-1e-06, 1e-06, -1.5e-05], [7.7e-05, 0.000214, 9e-06], [0.000845, -0.000882, -0.000164], [0.000621, -4.7e-05, 0.00103]]
    126. [[0.000334, 0.000615, -0.001535], [5.9e-05, 2.3e-05, -0.000193], [0.00146, -0.002406, 0.000405], [0.016909, -0.022834, -0.013255], [0.027874, 0.023672, -0.074064], [3e-06, 0.002455, -0.001438], [-0.000174, -0.000303, 2.3e-05], [0.000224, -0.000119, -8.7e-05], [2.9e-05, -2.2e-05, -1e-06], [7e-06, -9.2e-05, -0.000146], [3.5e-05, -2.6e-05, -7.3e-05], [0.000127, -0.000228, 8.4e-05], [8.6e-05, -8e-06, 0.000137], [3.6e-05, -4e-05, -0.000129], [-1.9e-05, 1.6e-05, -1.9e-05], [-4.8e-05, 2.6e-05, -3.3e-05], [0.002809, -0.001195, 0.001267], [-0.003002, -0.002438, 0.000104], [-0.00423, -0.003993, 0.017337], [9e-05, 0.000318, 0.001113], [-0.000372, -3.3e-05, -7.3e-05], [-0.013304, 0.008581, -0.009788], [-0.007701, 0.014633, 0.013479], [-0.182857, 0.203131, 0.183922], [-0.33993, -0.223851, 0.846457], [-0.007512, -0.004403, 0.015529], [-0.000667, 0.001454, -0.000142], [-0.001073, -7e-06, 0.001771], [-0.000308, 0.0003, 5.9e-05], [-0.000112, -4.3e-05, -9e-06], [0.000935, -0.000173, 0.001545], [-0.000992, 0.001046, -7.5e-05], [-0.000296, 0.000454, -2.8e-05], [0.000358, 6.3e-05, 0.000494], [-0.00055, -0.000128, 0.000615], [-0.000795, 0.000391, 0.000347], [-0.000246, -0.000293, -8.9e-05], [0.000294, 0.000495, 4.8e-05], [-0.000583, -0.000397, 0.001162], [0.000372, -0.000127, 0.000417], [-3.9e-05, -2.3e-05, -1.8e-05], [-1.5e-05, 9e-06, -1.2e-05], [0.000284, -0.000301, -4.8e-05], [0.00028, -1.2e-05, 0.000474]]
  • Frequencies ( 1/cm, array[126])
    1. 13.23
    2. 20.41
    3. 26.68
    4. 30.13
    5. 38.28
    6. 54.81
    7. 75.46
    8. 83.77
    9. 92.53
    10. 108.95
    11. 120.52
    12. 143.93
    13. 175.53
    14. 200.01
    15. 228.07
    16. 230.32
    17. 254.74
    18. 262.98
    19. 274.48
    20. 285.68
    21. 300.66
    22. 337.24
    23. 347.3
    24. 402.03
    25. 441.73
    26. 496.0
    27. 521.9
    28. 524.9
    29. 603.29
    30. 643.35
    31. 750.71
    32. 755.8
    33. 760.63
    34. 781.24
    35. 809.61
    36. 842.43
    37. 861.31
    38. 872.98
    39. 884.64
    40. 889.11
    41. 949.52
    42. 959.98
    43. 974.84
    44. 988.1
    45. 992.66
    46. 1020.24
    47. 1031.12
    48. 1047.29
    49. 1055.85
    50. 1066.14
    51. 1068.88
    52. 1090.43
    53. 1106.85
    54. 1118.64
    55. 1132.63
    56. 1147.38
    57. 1162.6
    58. 1168.19
    59. 1171.94
    60. 1189.11
    61. 1235.58
    62. 1240.15
    63. 1250.25
    64. 1264.99
    65. 1274.54
    66. 1282.46
    67. 1286.43
    68. 1301.35
    69. 1317.39
    70. 1322.41
    71. 1330.33
    72. 1338.79
    73. 1353.6
    74. 1362.39
    75. 1365.62
    76. 1369.79
    77. 1396.7
    78. 1402.66
    79. 1403.42
    80. 1404.21
    81. 1418.29
    82. 1432.82
    83. 1448.55
    84. 1451.55
    85. 1460.05
    86. 1460.97
    87. 1463.88
    88. 1467.64
    89. 1467.87
    90. 1470.1
    91. 1473.16
    92. 1476.31
    93. 1480.43
    94. 1480.93
    95. 1483.44
    96. 1500.83
    97. 1506.56
    98. 1738.09
    99. 2924.97
    100. 2953.7
    101. 2973.17
    102. 2992.95
    103. 3009.36
    104. 3014.43
    105. 3016.65
    106. 3017.12
    107. 3020.7
    108. 3020.99
    109. 3021.17
    110. 3021.84
    111. 3026.3
    112. 3039.36
    113. 3057.7
    114. 3058.32
    115. 3062.44
    116. 3076.08
    117. 3079.0
    118. 3082.96
    119. 3096.67
    120. 3098.0
    121. 3098.76
    122. 3101.66
    123. 3103.37
    124. 3107.99
    125. 3132.46
    126. 3163.59
  • Intensities
    • Ir ( km/mol, array[126])
      1. 0.02
      2. 0.06
      3. 0.01
      4. 0.03
      5. 0.17
      6. 0.7
      7. 0.24
      8. 0.06
      9. 0.12
      10. 0.21
      11. 0.55
      12. 2.36
      13. 1.09
      14. 4.3
      15. 0.35
      16. 0.83
      17. 0.02
      18. 1.33
      19. 0.07
      20. 1.7
      21. 1.58
      22. 6.48
      23. 1.12
      24. 0.53
      25. 3.38
      26. 3.1
      27. 4.01
      28. 1.81
      29. 3.54
      30. 1.31
      31. 0.72
      32. 3.63
      33. 7.1
      34. 16.99
      35. 1.68
      36. 2.29
      37. 4.24
      38. 5.58
      39. 1.46
      40. 3.84
      41. 4.63
      42. 0.66
      43. 5.78
      44. 6.13
      45. 5.34
      46. 30.0
      47. 66.94
      48. 18.79
      49. 9.93
      50. 14.78
      51. 80.2
      52. 3.75
      53. 3.0
      54. 254.87
      55. 14.73
      56. 32.81
      57. 24.06
      58. 12.9
      59. 1.64
      60. 288.79
      61. 2.14
      62. 8.97
      63. 4.7
      64. 0.94
      65. 4.03
      66. 3.03
      67. 0.73
      68. 1.91
      69. 4.32
      70. 4.16
      71. 32.57
      72. 8.29
      73. 27.09
      74. 23.76
      75. 17.45
      76. 14.28
      77. 0.7
      78. 2.2
      79. 3.97
      80. 0.49
      81. 18.27
      82. 2.71
      83. 11.95
      84. 4.77
      85. 2.39
      86. 0.79
      87. 2.14
      88. 2.93
      89. 0.18
      90. 5.8
      91. 6.49
      92. 6.87
      93. 4.64
      94. 2.92
      95. 0.0
      96. 0.0
      97. 0.0
      98. 0.0
      99. 0.0
      100. 0.0
      101. 0.0
      102. 0.0
      103. 0.0
      104. 0.0
      105. 0.0
      106. 0.0
      107. 0.0
      108. 0.0
      109. 0.0
      110. 0.0
      111. 0.0
      112. 0.0
      113. 0.0
      114. 0.0
      115. 0.0
      116. 0.0
      117. 0.0
      118. 0.0
      119. 0.0
      120. 0.0
      121. 0.0
      122. 0.0
      123. 0.0
      124. 0.0
      125. 0.0
      126. 0.0

  • 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
    24. DFT
    25. DFT
    26. DFT
    27. DFT
    28. DFT
    29. DFT
    30. DFT
    31. DFT
    32. DFT
    33. DFT
    34. DFT
    35. DFT
    36. DFT
    37. DFT
    38. DFT
    39. DFT
    40. DFT
    41. DFT
    42. DFT
    43. DFT
    44. DFT
    45. DFT
    46. 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 : 23993600000
    2. Wall time
      1. 4:31:42.996000
    3. Cpu time
      1. 6 days, 0:54:55.872000