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The text file is also avilable here
{PCM CAT - 0 Np
NA 20
FL EINT4 UV1
CO FILE fluorine
AT 1,61:1.31451,4.69788,3.68168 B 2,1 C -0.292
AT 2,31:1.83020,3.01335,3.32667 B 1,1 3,2 4,1 5,1 6,1 C 1.229
AT 3,2:3.70584,3.03227,3.37657 B 2,2 7,1 11,1 C -0.101
AT 4,11:1.21364,2.65660,4.98008 B 2,1 C -0.292
AT 5,11:1.22054,3.35190,1.66908 B 2,1 C -0.292
AT 6,61:1.36757,1.31359,2.97118 B 2,1 C -0.292
AT 7,1:4.83434,3.25525,2.39713 B 3,1 8,1 9,1 10,1
AT 8,1:5.70550,1.98704,2.32854 B 7,1 12,1 13,1 14,1
AT 9,1:5.68159,4.45474,2.86134 B 7,1 15,1 16,1 17,1
AT 10,1:4.24450,3.54975,1.00688 B 7,1 18,1 19,1 20,1
AT 11,5:4.07307,2.82358,4.39380 B 3,1 C 0.038
AT 12,5:6.53926,2.11040,1.60006 B 8,1
AT 13,5:5.10669,1.10298,2.00996 B 8,1
AT 14,5:6.16007,1.74776,3.31729 B 8,1
AT 15,5:6.51432,4.65861,2.14997 B 9,1
AT 16,5:6.13611,4.27314,3.86231 B 9,1
AT 17,5:5.06510,5.38011,2.93377 B 9,1
AT 18,5:5.04882,3.72176,0.25556 B 10,1
AT 19,5:3.60410,4.46121,1.02364 B 10,1
AT 20,5:3.62461,2.69920,0.64165 B 10,1
}
{PCM CAT - 1E Np
NA 38
FL EINT4 UV1
CO FILE fluorine
AT 1,61:6.68899,3.49848,6.52937 B 2,1 C -0.292
AT 2,31:6.09723,3.45896,4.83050 B 1,1 3,2 4,1 5,1 6,1 C 1.081
AT 3,2:4.24033,3.23877,4.94701 B 2,2 7,1 16,1 C -0.101
AT 4,35:6.38071,5.25137,4.80475 B 2,1 11,1 17,1 18,1 C -0.050
AT 5,11:6.96582,1.88733,4.78755 B 2,1 C -0.292
AT 6,61:6.47422,3.47784,3.07130 B 2,1 C -0.292
AT 7,1:3.31496,2.04780,5.01907 B 3,1 8,1 9,1 10,1
AT 8,1:3.55485,1.18496,3.76705 B 7,1 19,1 20,1 21,1
AT 9,1:1.83828,2.48127,5.07970 B 7,1 22,1 23,1 24,1
AT 10,1:3.67710,1.24632,6.28254 B 7,1 25,1 26,1 27,1
AT 11,1:7.41016,6.23361,4.74054 B 4,1 12,1 28,1 29,1 C 0.107
AT 12,1:6.82611,7.66403,4.73544 B 11,1 13,1 14,1 15,1
AT 13,1:5.92572,7.87310,3.50158 B 12,1 30,1 31,1 32,1
AT 14,1:7.99361,8.67123,4.68086 B 12,1 33,1 34,1 35,1
AT 15,1:6.00764,7.91468,6.01775 B 12,1 36,1 37,1 38,1
AT 16,5:3.72016,4.20891,4.97302 B 3,1 C 0.038
AT 17,20:6.17980,5.41139,5.35819 B 4,1 C -0.100
AT 18,20:6.12000,5.40495,4.27499 B 4,1 C -0.100
AT 19,5:2.91147,0.27556,3.77474 B 8,1
AT 20,5:3.32589,1.75345,2.83647 B 8,1
AT 21,5:4.61407,0.84602,3.70112 B 8,1
AT 22,5:1.16269,1.59715,5.13363 B 9,1
AT 23,5:1.63425,3.11098,5.97610 B 9,1
AT 24,5:1.54851,3.06797,4.17775 B 9,1
AT 25,5:3.03934,0.33824,6.38093 B 10,1
AT 26,5:4.73929,0.91051,6.26234 B 10,1
AT 27,5:3.53629,1.85927,7.20235 B 10,1
AT 28,5:8.08073,6.07081,5.61814 B 11,1
AT 29,5:8.00293,6.03398,3.81589 B 11,1
AT 30,5:5.53384,8.91498,3.45984 B 13,1
AT 31,5:5.04571,7.19063,3.51333 B 13,1
AT 32,5:6.48515,7.68566,2.55679 B 13,1
AT 33,5:7.62463,9.72231,4.67433 B 14,1
AT 34,5:8.61041,8.52705,3.76449 B 14,1
AT 35,5:8.66736,8.55869,5.56085 B 14,1
AT 36,5:5.62198,8.95911,6.05287 B 15,1
AT 37,5:6.62642,7.75327,6.92978 B 15,1
AT 38,5:5.12673,7.23642,6.08347 B 15,1
}
{PCM CAT - 1A Np
NA 38
FL EINT4 UV1
CO FILE fluorine
AT 1,61:1.61332,-0.66668,-3.65392 B 2,1 C -0.292
AT 2,31:1.11925,-0.61960,-1.92435 B 1,1 3,2 4,1 5,1 6,1 C 1.081
AT 3,2:-0.75495,-0.53944,-1.93938 B 2,2 7,1 16,1 C -0.101
AT 4,11:1.63073,-2.34592,-1.91791 B 2,1 C -0.292
AT 5,11:1.81230,1.04026,-1.94120 B 2,1 C -0.292
AT 6,58:1.22679,-0.62522,-0.10937 B 2,1 11,1 17,1 18,1 C -0.050
AT 7,1:-1.77985,0.56947,-1.94381 B 3,1 8,1 9,1 10,1
AT 8,1:-3.21512,0.01081,-1.96532 B 7,1 19,1 20,1 21,1
AT 9,1:-1.53726,1.43448,-3.19367 B 7,1 22,1 23,1 24,1
AT 10,1:-1.57024,1.41435,-0.67496 B 7,1 25,1 26,1 27,1
AT 11,1:2.14496,-0.74875,0.97320 B 6,1 12,1 28,1 29,1 C 0.107
AT 12,1:1.45187,-0.50596,2.33263 B 11,1 13,1 14,1 15,1
AT 13,1:2.46089,-0.81083,3.45955 B 12,1 30,1 31,1 32,1
AT 14,1:1.00687,0.96507,2.45111 B 12,1 33,1 34,1 35,1
AT 15,1:0.22835,-1.43032,2.49014 B 12,1 36,1 37,1 38,1
AT 16,5:-1.19540,-1.54840,-1.92967 B 3,1 C 0.038
AT 17,20:0.90407,-1.12420,0.02939 B 6,1 C -0.100
AT 18,20:1.06464,-0.05241,0.02401 B 6,1 C -0.100
AT 19,5:-3.96593,0.83376,-1.96889 B 8,1
AT 20,5:-3.39735,-0.61026,-2.87237 B 8,1
AT 21,5:-3.41972,-0.62229,-1.07138 B 8,1
AT 22,5:-2.25550,2.28469,-3.24123 B 9,1
AT 23,5:-0.50900,1.86312,-3.20058 B 9,1
AT 24,5:-1.65825,0.83707,-4.12641 B 9,1
AT 25,5:-2.29050,2.26284,-0.63022 B 10,1
AT 26,5:-1.71539,0.79992,0.24305 B 10,1
AT 27,5:-0.54336,1.84454,-0.63761 B 10,1
AT 28,5:2.58226,-1.77458,0.91829 B 11,1
AT 29,5:2.96949,-0.01681,0.79960 B 11,1
AT 30,5:2.01488,-0.63272,4.46469 B 13,1
AT 31,5:3.36711,-0.16836,3.37574 B 13,1
AT 32,5:2.79737,-1.87229,3.42707 B 13,1
AT 33,5:0.52940,1.16524,3.43733 B 14,1
AT 34,5:0.26640,1.23448,1.66607 B 14,1
AT 35,5:1.87095,1.66032,2.34802 B 14,1
AT 36,5:-0.24172,-1.31059,3.49284 B 15,1
AT 37,5:0.51521,-2.50060,2.37650 B 15,1
AT 38,5:-0.55699,-1.20840,1.73212 B 15,1
}
{PCM CAT - 2EE Np
NA 56
FL EINT4 UV1
CO FILE fluorine
AT 1,61:0.57795,0.18797,1.65615 B 2,1 C -0.292
AT 2,31:0.09872,0.16776,-0.07884 B 1,1 3,2 4,1 5,1 6,1 C 0.932
AT 3,2:-1.76929,0.39637,-0.06015 B 2,2 7,1 21,1 C -0.101
AT 4,35:0.60370,1.92418,-0.10592 B 2,1 11,1 22,1 23,1 C -0.050
AT 5,35:0.51772,-1.60543,-0.05259 B 2,1 16,1 24,1 25,1 C -0.050
AT 6,61:0.53973,0.12816,-1.82309 B 2,1 C -0.292
AT 7,1:-3.03685,-0.42782,-0.00065 B 3,1 8,1 9,1 10,1
AT 8,1:-3.07767,-1.37891,-1.20762 B 7,1 26,1 27,1 28,1
AT 9,1:-4.28796,0.47664,-0.04852 B 7,1 29,1 30,1 31,1
AT 10,1:-3.04870,-1.21145,1.32305 B 7,1 32,1 33,1 34,1
AT 11,1:0.12722,3.26837,-0.11556 B 4,1 12,1 35,1 36,1 C 0.107
AT 12,1:1.29200,4.28378,-0.11261 B 11,1 13,1 14,1 15,1
AT 13,1:2.15515,4.10897,1.15282 B 12,1 37,1 38,1 39,1
AT 14,1:0.70054,5.70894,-0.12219 B 12,1 40,1 41,1 42,1
AT 15,1:2.17087,4.09799,-1.36544 B 12,1 43,1 44,1 45,1
AT 16,1:0.14156,-2.98201,-0.06009 B 5,1 17,1 46,1 47,1 C 0.107
AT 17,1:1.37834,-3.90168,0.07403 B 16,1 18,1 19,1 20,1
AT 18,1:2.33733,-3.68967,-1.11446 B 17,1 48,1 49,1 50,1
AT 19,1:0.90117,-5.36932,0.07636 B 17,1 51,1 52,1 53,1
AT 20,1:2.12308,-3.61731,1.39380 B 17,1 54,1 55,1 56,1
AT 21,5:-2.00401,1.47043,-0.08567 B 3,1 C 0.038
AT 22,20:0.86969,1.96002,-0.65313 B 4,1 C -0.100
AT 23,20:0.88149,1.97299,0.43423 B 4,1 C -0.100
AT 24,20:0.82068,-1.65389,-0.58021 B 5,1 C -0.100
AT 25,20:0.75418,-1.65083,0.50839 B 5,1 C -0.100
AT 26,5:-3.99640,-2.00876,-1.19778 B 8,1
AT 27,5:-2.20690,-2.06671,-1.21378 B 8,1
AT 28,5:-3.06219,-0.81435,-2.16806 B 8,1
AT 29,5:-5.22335,-0.12676,-0.00204 B 9,1
AT 30,5:-4.32618,1.07389,-0.98865 B 9,1
AT 31,5:-4.31373,1.18965,0.80763 B 9,1
AT 32,5:-3.95217,-1.85805,1.40386 B 10,1
AT 33,5:-3.04473,-0.52316,2.19924 B 10,1
AT 34,5:-2.15785,-1.86785,1.41972 B 10,1
AT 35,5:-0.52114,3.39956,0.78382 B 11,1
AT 36,5:-0.51310,3.39140,-1.02192 B 11,1
AT 37,5:2.96997,4.86740,1.19367 B 13,1
AT 38,5:1.54412,4.22135,2.07734 B 13,1
AT 39,5:2.63748,3.10581,1.18725 B 13,1
AT 40,5:1.50215,6.48248,-0.11914 B 14,1
AT 41,5:0.07267,5.88106,-1.02616 B 14,1
AT 42,5:0.05981,5.88785,0.77137 B 14,1
AT 43,5:2.98753,4.85469,-1.40142 B 15,1
AT 44,5:2.65139,3.09358,-1.38586 B 15,1
AT 45,5:1.57177,4.20429,-2.29846 B 15,1
AT 46,5:-0.56452,-3.15576,0.78436 B 16,1
AT 47,5:-0.38880,-3.19171,-1.01834 B 16,1
AT 48,5:3.21130,-4.37782,-1.05580 B 18,1
AT 49,5:2.73729,-2.65066,-1.14030 B 18,1
AT 50,5:1.82560,-3.87808,-2.08574 B 18,1
AT 51,5:1.75762,-6.07588,0.16685 B 19,1
AT 52,5:0.35804,-5.62072,-0.86322 B 19,1
AT 53,5:0.21071,-5.56988,0.92728 B 19,1
AT 54,5:2.98487,-4.31016,1.52829 B 20,1
AT 55,5:1.44982,-3.74219,2.27238 B 20,1
AT 56,5:2.52802,-2.58036,1.42404 B 20,1
}
{PCM CAT - 2AE Np
NA 56
FL EINT4 UV1
CO FILE fluorine
AT 1,61:4.10553,6.58604,1.87524 B 2,1 C -0.292
AT 2,31:4.56734,6.51086,3.61444 B 1,1 3,2 4,1 5,1 6,1 C 0.932
AT 3,2:6.43683,6.35206,3.61498 B 2,2 7,1 21,1 C -0.101
AT 4,11:4.12672,8.25839,3.59177 B 2,1 C -0.292
AT 5,35:3.69503,4.91715,3.67380 B 2,1 11,1 22,1 23,1 C -0.050
AT 6,58:4.47291,6.57432,5.43096 B 2,1 16,1 24,1 25,1 C -0.050
AT 7,1:7.48790,5.26558,3.61687 B 3,1 8,1 9,1 10,1
AT 8,1:8.90857,5.86751,3.62812 B 7,1 26,1 27,1 28,1
AT 9,1:7.31188,4.41836,2.34513 B 7,1 29,1 30,1 31,1
AT 10,1:7.30457,4.40366,4.87658 B 7,1 32,1 33,1 34,1
AT 11,1:3.74640,3.49568,3.77464 B 5,1 12,1 35,1 36,1 C 0.107
AT 12,1:2.33041,2.87947,3.70180 B 11,1 13,1 14,1 15,1
AT 13,1:1.45299,3.41776,4.85023 B 12,1 37,1 38,1 39,1
AT 14,1:2.45439,1.34790,3.84172 B 12,1 40,1 41,1 42,1
AT 15,1:1.66911,3.20812,2.34885 B 12,1 43,1 44,1 45,1
AT 16,1:3.57442,6.77502,6.51787 B 6,1 17,1 46,1 47,1 C 0.107
AT 17,1:4.23842,6.40932,7.86360 B 16,1 18,1 19,1 20,1
AT 18,1:3.25725,6.74962,9.00433 B 17,1 48,1 49,1 50,1
AT 19,1:4.54876,4.89932,7.90855 B 17,1 51,1 52,1 53,1
AT 20,1:5.53928,7.21219,8.05929 B 17,1 54,1 55,1 56,1
AT 21,5:6.88151,7.35924,3.61115 B 3,1 C 0.038
AT 22,20:3.47352,4.89390,3.10553 B 5,1 C -0.100
AT 23,20:3.36789,4.98202,4.18411 B 5,1 C -0.100
AT 24,20:4.59873,5.99489,5.57537 B 6,1 C -0.100
AT 25,20:4.82971,7.05317,5.55451 B 6,1 C -0.100
AT 26,5:9.68421,5.06781,3.62674 B 8,1
AT 27,5:9.08013,6.49405,4.53367 B 8,1
AT 28,5:9.09075,6.50603,2.73315 B 8,1
AT 29,5:8.04721,3.58234,2.31022 B 9,1
AT 30,5:7.45448,5.03403,1.42751 B 9,1
AT 31,5:6.29507,3.97294,2.28804 B 9,1
AT 32,5:8.05465,3.58137,4.91928 B 10,1
AT 33,5:6.29814,3.93497,4.90376 B 10,1
AT 34,5:7.41638,5.01376,5.80209 B 10,1
AT 35,5:4.22686,3.24379,4.74923 B 11,1
AT 36,5:4.39051,3.10887,2.95099 B 11,1
AT 37,5:0.44814,2.93725,4.84965 B 13,1
AT 38,5:1.92023,3.22243,5.84248 B 13,1
AT 39,5:1.29110,4.51626,4.76568 B 13,1
AT 40,5:1.45780,0.85262,3.79268 B 14,1
AT 41,5:3.08292,0.91647,3.02944 B 14,1
AT 42,5:2.92075,1.06616,4.81342 B 14,1
AT 43,5:0.66605,2.73127,2.26365 B 15,1
AT 44,5:1.52503,4.30443,2.21643 B 15,1
AT 45,5:2.28867,2.84422,1.49769 B 15,1
AT 46,5:3.25130,7.84346,6.49396 B 16,1
AT 47,5:2.67567,6.14167,6.32677 B 16,1
AT 48,5:3.68567,6.49206,9.99984 B 18,1
AT 49,5:2.30046,6.18950,8.89518 B 18,1
AT 50,5:3.01157,7.83608,9.01724 B 18,1
AT 51,5:4.99489,4.60746,8.88646 B 19,1
AT 52,5:5.27119,4.60249,7.11614 B 19,1
AT 53,5:3.62710,4.29091,7.76270 B 19,1
AT 54,5:5.99963,6.99925,9.05095 B 20,1
AT 55,5:5.34804,8.30807,8.00330 B 20,1
AT 56,5:6.29899,6.96191,7.28424 B 20,1
}
{PCM CAT - 2AA Np
NA 56
FL EINT4 UV1
CO FILE fluorine
AT 1,58:1.92337,0.01171,-1.81059 B 2,1 16,1 21,1 22,1 C -0.050
AT 2,31:1.82947,-0.01135,0.00620 B 1,1 3,2 4,1 5,1 6,1 C 0.932
AT 3,2:-0.04655,-0.08275,0.00206 B 2,2 7,1 23,1 C -0.101
AT 4,11:2.52158,-1.67222,-0.00186 B 2,1 C -0.292
AT 5,11:2.34505,1.71413,0.01700 B 2,1 C -0.292
AT 6,58:1.91618,-0.00904,1.82349 B 2,1 11,1 24,1 25,1 C -0.050
AT 7,1:-1.08137,-1.18208,-0.00635 B 3,1 8,1 9,1 10,1
AT 8,1:-0.86917,-2.04488,1.24948 B 7,1 26,1 27,1 28,1
AT 9,1:-0.86118,-2.03332,-1.26869 B 7,1 29,1 30,1 31,1
AT 10,1:-2.51107,-0.60872,-0.00831 B 7,1 32,1 33,1 34,1
AT 11,1:2.81675,0.11441,2.92094 B 6,1 12,1 35,1 36,1 C 0.107
AT 12,1:2.09888,-0.11269,4.27031 B 11,1 13,1 14,1 15,1
AT 13,1:3.08893,0.20013,5.41185 B 12,1 37,1 38,1 39,1
AT 14,1:0.87580,0.81690,4.39726 B 12,1 40,1 41,1 42,1
AT 15,1:1.64802,-1.58123,4.39590 B 12,1 43,1 44,1 45,1
AT 16,1:2.82683,0.14926,-2.90394 B 1,1 17,1 46,1 47,1 C 0.107
AT 17,1:2.11421,-0.07002,-4.25741 B 16,1 18,1 19,1 20,1
AT 18,1:1.67333,-1.54030,-4.39752 B 17,1 48,1 49,1 50,1
AT 19,1:3.10541,0.25955,-5.39322 B 17,1 51,1 52,1 53,1
AT 20,1:0.88559,0.85289,-4.37944 B 17,1 54,1 55,1 56,1
AT 21,20:1.76184,-0.56026,-1.94741 B 1,1 C -0.100
AT 22,20:1.59883,0.51162,-1.94073 B 1,1 C -0.100
AT 23,5:-0.47974,0.92939,0.00724 B 3,1 C 0.038
AT 24,20:1.59244,0.49019,1.95804 B 6,1 C -0.100
AT 25,20:1.75263,-0.58206,1.95334 B 6,1 C -0.100
AT 26,5:-1.59404,-2.88975,1.28736 B 8,1
AT 27,5:-1.00670,-1.44128,2.17566 B 8,1
AT 28,5:0.15562,-2.48097,1.27493 B 8,1
AT 29,5:-1.58579,-2.87778,-1.31890 B 9,1
AT 30,5:0.16373,-2.46925,-1.29163 B 9,1
AT 31,5:-0.99285,-1.42130,-2.19018 B 9,1
AT 32,5:-3.27023,-1.42394,-0.01459 B 10,1
AT 33,5:-2.69506,0.02460,-0.90656 B 10,1
AT 34,5:-2.70096,0.01617,0.89459 B 10,1
AT 35,5:3.26220,1.13673,2.86619 B 11,1
AT 36,5:3.63906,-0.62427,2.76636 B 11,1
AT 37,5:2.62458,0.03347,6.41064 B 13,1
AT 38,5:3.99433,-0.44603,5.35039 B 13,1
AT 39,5:3.42940,1.26017,5.37500 B 13,1
AT 40,5:0.38843,0.70933,5.39304 B 14,1
AT 41,5:1.16805,1.88503,4.27725 B 14,1
AT 42,5:0.10257,0.58930,3.62857 B 14,1
AT 43,5:1.14894,-1.76926,5.37378 B 15,1
AT 44,5:0.92454,-1.85809,3.59800 B 15,1
AT 45,5:2.51245,-2.27944,4.31912 B 15,1
AT 46,5:3.26693,1.17331,-2.83900 B 16,1
AT 47,5:3.65236,-0.58659,-2.75310 B 16,1
AT 48,5:1.17771,-1.72257,-5.37825 B 18,1
AT 49,5:0.94988,-1.82930,-3.60388 B 18,1
AT 50,5:2.54215,-2.23351,-4.32518 B 18,1
AT 51,5:2.64500,0.09878,-6.39479 B 19,1
AT 52,5:4.01489,-0.38115,-5.33491 B 19,1
AT 53,5:3.43876,1.32143,-5.34591 B 19,1
AT 54,5:0.40169,0.75122,-5.37754 B 20,1
AT 55,5:1.17069,1.92172,-4.24894 B 20,1
AT 56,5:0.11164,0.61347,-3.61508 B 20,1
}
{PCM CAT - 3A Np
NA 74
FL EINT4 UV1
CO FILE fluorine
AT 1,61:0.41190,-0.17254,-2.70203 B 2,1 C -0.292
AT 2,31:-0.02187,-0.08560,-0.95425 B 1,1 3,2 4,1 5,1 6,1 C 0.783
AT 3,2:-1.90368,-0.02108,-0.95457 B 2,2 7,1 26,1 C -0.101
AT 4,35:0.20540,-1.90073,-0.95521 B 2,1 11,1 27,1 28,1 C -0.050
AT 5,35:0.65179,1.60765,-0.97189 B 2,1 16,1 29,1 30,1 C -0.050
AT 6,58:0.10283,-0.09615,0.86419 B 2,1 21,1 31,1 32,1 C -0.050
AT 7,1:-3.02849,0.98010,-1.10686 B 3,1 8,1 9,1 10,1
AT 8,1:-4.40002,0.26943,-1.11965 B 7,1 33,1 34,1 35,1
AT 9,1:-2.84217,1.70619,-2.45073 B 7,1 36,1 37,1 38,1
AT 10,1:-3.01110,1.97554,0.06332 B 7,1 39,1 40,1 41,1
AT 11,1:-0.47040,-3.15577,-0.93366 B 4,1 12,1 42,1 43,1 C 0.107
AT 12,1:0.52907,-4.33395,-0.93741 B 11,1 13,1 14,1 15,1
AT 13,1:1.39728,-4.29788,-2.21057 B 12,1 44,1 45,1 46,1
AT 14,1:-0.26911,-5.65407,-0.91092 B 12,1 47,1 48,1 49,1
AT 15,1:1.43598,-4.27283,0.30790 B 12,1 50,1 51,1 52,1
AT 16,1:0.48023,3.02272,-0.91971 B 5,1 17,1 53,1 54,1 C 0.107
AT 17,1:1.84394,3.74866,-0.99114 B 16,1 18,1 19,1 20,1
AT 18,1:2.73081,3.33790,0.20244 B 17,1 55,1 56,1 57,1
AT 19,1:1.59476,5.27013,-0.92966 B 17,1 58,1 59,1 60,1
AT 20,1:2.56510,3.41127,-2.31098 B 17,1 61,1 62,1 63,1
AT 21,1:-0.62726,0.04692,2.07964 B 6,1 22,1 64,1 65,1 C 0.107
AT 22,1:0.26932,-0.23999,3.30387 B 21,1 23,1 24,1 25,1
AT 23,1:-0.57282,-0.05599,4.58282 B 22,1 66,1 67,1 68,1
AT 24,1:0.79772,-1.68736,3.25138 B 22,1 69,1 70,1 71,1
AT 25,1:1.45696,0.74330,3.33504 B 22,1 72,1 73,1 74,1
AT 26,5:-2.30105,-1.04233,-0.86104 B 3,1 C 0.038
AT 27,20:0.49546,-1.98653,-0.42728 B 4,1 C -0.100
AT 28,20:0.44140,-1.98415,-1.51088 B 4,1 C -0.100
AT 29,20:0.99481,1.59803,-0.46853 B 5,1 C -0.100
AT 30,20:0.85495,1.63326,-1.54713 B 5,1 C -0.100
AT 31,20:0.46736,0.38016,0.96431 B 6,1 C -0.100
AT 32,20:0.23883,-0.67939,0.97071 B 6,1 C -0.100
AT 33,5:-5.23153,1.00030,-1.24470 B 8,1
AT 34,5:-4.47666,-0.46282,-1.95630 B 8,1
AT 35,5:-4.58479,-0.28195,-0.16888 B 8,1
AT 36,5:-3.63157,2.47580,-2.61018 B 9,1
AT 37,5:-1.85839,2.21889,-2.50726 B 9,1
AT 38,5:-2.88800,0.99226,-3.30498 B 9,1
AT 39,5:-3.80787,2.74595,-0.04748 B 10,1
AT 40,5:-3.17932,1.45833,1.03514 B 10,1
AT 41,5:-2.04147,2.51124,0.12919 B 10,1
AT 42,5:-1.10737,-3.17292,-0.01675 B 11,1
AT 43,5:-1.14428,-3.19192,-1.82314 B 11,1
AT 44,5:2.09010,-5.16915,-2.25150 B 13,1
AT 45,5:2.02250,-3.37744,-2.25638 B 13,1
AT 46,5:0.76801,-4.32444,-3.12929 B 13,1
AT 47,5:0.40750,-6.53901,-0.91356 B 14,1
AT 48,5:-0.93759,-5.74125,-1.79777 B 14,1
AT 49,5:-0.90749,-5.72322,-0.00059 B 14,1
AT 50,5:2.12953,-5.14358,0.34552 B 15,1
AT 51,5:0.83504,-4.28055,1.24572 B 15,1
AT 52,5:2.06328,-3.35279,0.31596 B 15,1
AT 53,5:-0.02890,3.26616,0.04206 B 16,1
AT 54,5:-0.17885,3.33453,-1.76270 B 16,1
AT 55,5:3.69731,3.89149,0.19609 B 18,1
AT 56,5:2.22727,3.54999,1.17327 B 18,1
AT 57,5:2.97451,2.25137,0.18243 B 18,1
AT 58,5:2.55007,5.84120,-0.97627 B 19,1
AT 59,5:0.95925,5.61127,-1.77862 B 19,1
AT 60,5:1.07814,5.55839,0.01428 B 19,1
AT 61,5:3.52688,3.96630,-2.39859 B 20,1
AT 62,5:2.80360,2.32593,-2.38414 B 20,1
AT 63,5:1.93933,3.67945,-3.19260 B 20,1
AT 64,5:-1.02357,1.08938,2.11183 B 21,1
AT 65,5:-1.49423,-0.65509,2.03440 B 21,1
AT 66,5:0.02955,-0.25430,5.49862 B 23,1
AT 67,5:-1.44346,-0.75080,4.59725 B 23,1
AT 68,5:-0.96960,0.98203,4.66075 B 23,1
AT 69,5:1.39621,-1.93237,4.15818 B 24,1
AT 70,5:1.45671,-1.85197,2.36918 B 24,1
AT 71,5:-0.03776,-2.42151,3.18935 B 24,1
AT 72,5:2.08895,0.58344,4.23816 B 25,1
AT 73,5:1.10652,1.80062,3.35021 B 25,1
AT 74,5:2.11644,0.62279,2.44561 B 25,1
}
{PCM CAT - 3E Np
NA 74
FL EINT4 UV1
CO FILE fluorine
AT 1,58:1.80634,0.04774,-1.79351 B 2,1 21,1 26,1 27,1 C -0.050
AT 2,31:1.71851,0.04087,0.02557 B 1,1 3,2 4,1 5,1 6,1 C 0.783
AT 3,2:-0.15388,-0.07354,0.02319 B 2,2 7,1 28,1 C -0.101
AT 4,35:2.44150,-1.62870,0.03997 B 2,1 11,1 29,1 30,1 C -0.050
AT 5,11:2.24421,1.76104,0.01341 B 2,1 C -0.292
AT 6,58:1.80691,0.07759,1.84441 B 2,1 16,1 31,1 32,1 C -0.050
AT 7,1:-1.18409,-1.17726,0.04035 B 3,1 8,1 9,1 10,1
AT 8,1:-0.99466,-1.98418,1.33572 B 7,1 33,1 34,1 35,1
AT 9,1:-0.93977,-2.07934,-1.18070 B 7,1 36,1 37,1 38,1
AT 10,1:-2.61604,-0.61159,-0.01308 B 7,1 39,1 40,1 41,1
AT 11,1:3.70839,-2.28115,0.07838 B 4,1 12,1 42,1 43,1 C 0.107
AT 12,1:3.57580,-3.81409,-0.04128 B 11,1 13,1 14,1 15,1
AT 13,1:2.68749,-4.36627,1.09019 B 12,1 44,1 45,1 46,1
AT 14,1:4.98240,-4.43733,0.07565 B 12,1 47,1 48,1 49,1
AT 15,1:2.97564,-4.19328,-1.40952 B 12,1 50,1 51,1 52,1
AT 16,1:2.70058,0.25624,2.94000 B 6,1 17,1 53,1 54,1 C 0.107
AT 17,1:2.01813,-0.07932,4.28436 B 16,1 18,1 19,1 20,1
AT 18,1:2.99695,0.25586,5.42902 B 17,1 55,1 56,1 57,1
AT 19,1:0.73304,0.75294,4.46020 B 17,1 58,1 59,1 60,1
AT 20,1:1.67890,-1.58203,4.34802 B 17,1 61,1 62,1 63,1
AT 21,1:2.69655,0.19472,-2.89635 B 1,1 22,1 64,1 65,1 C 0.107
AT 22,1:1.99830,-0.14896,-4.23077 B 21,1 23,1 24,1 25,1
AT 23,1:1.65675,-1.65178,-4.27894 B 22,1 66,1 67,1 68,1
AT 24,1:2.96410,0.17653,-5.38910 B 22,1 69,1 70,1 71,1
AT 25,1:0.71142,0.68226,-4.39849 B 22,1 72,1 73,1 74,1
AT 26,20:1.66588,-0.53153,-1.92122 B 1,1 C -0.100
AT 27,20:1.46324,0.53346,-1.92767 B 1,1 C -0.100
AT 28,5:-0.59954,0.93316,0.01475 B 3,1 C 0.038
AT 29,20:2.23821,-1.84781,0.56995 B 4,1 C -0.100
AT 30,20:2.28668,-1.83516,-0.51098 B 4,1 C -0.100
AT 31,20:1.67699,-0.50193,1.98139 B 6,1 C -0.100
AT 32,20:1.45570,0.55920,1.97188 B 6,1 C -0.100
AT 33,5:-1.71314,-2.83323,1.39444 B 8,1
AT 34,5:0.03187,-2.40873,1.39750 B 8,1
AT 35,5:-1.15137,-1.34493,2.23453 B 8,1
AT 36,5:-1.65842,-2.92983,-1.20792 B 9,1
AT 37,5:-1.05525,-1.50839,-2.13017 B 9,1
AT 38,5:0.08633,-2.50923,-1.16431 B 9,1
AT 39,5:-3.37143,-1.43027,-0.00235 B 10,1
AT 40,5:-2.82764,0.04733,0.86033 B 10,1
AT 41,5:-2.78421,-0.01530,-0.93935 B 10,1
AT 42,5:4.32139,-1.86296,-0.75493 B 11,1
AT 43,5:4.20096,-1.99235,1.03701 B 11,1
AT 44,5:2.64451,-5.47892,1.06422 B 13,1
AT 45,5:1.64120,-3.99748,1.00531 B 13,1
AT 46,5:3.07182,-4.06441,2.09125 B 13,1
AT 47,5:4.94455,-5.54722,-0.01167 B 14,1
AT 48,5:5.45301,-4.19513,1.05590 B 14,1
AT 49,5:5.65991,-4.06112,-0.72465 B 14,1
AT 50,5:2.90901,-5.29861,-1.52909 B 15,1
AT 51,5:3.59606,-3.79956,-2.24660 B 15,1
AT 52,5:1.94815,-3.78618,-1.53666 B 15,1
AT 53,5:3.05259,1.31541,2.91261 B 16,1
AT 54,5:3.58513,-0.39981,2.76239 B 16,1
AT 55,5:2.55543,0.01980,6.42415 B 18,1
AT 56,5:3.94314,-0.32463,5.33511 B 18,1
AT 57,5:3.26435,1.33726,5.43068 B 18,1
AT 58,5:0.26101,0.56223,5.45089 B 19,1
AT 59,5:0.94765,1.84380,4.39206 B 19,1
AT 60,5:-0.02605,0.50897,3.68269 B 19,1
AT 61,5:1.21747,-1.85141,5.32528 B 20,1
AT 62,5:0.95915,-1.87592,3.55286 B 20,1
AT 63,5:2.58986,-2.21019,4.21974 B 20,1
AT 64,5:3.06602,1.24826,-2.88667 B 21,1
AT 65,5:3.57031,-0.47477,-2.71358 B 21,1
AT 66,5:1.16990,-1.92541,-5.24258 B 23,1
AT 67,5:0.95943,-1.94264,-3.46276 B 23,1
AT 68,5:2.57093,-2.27923,-4.17370 B 23,1
AT 69,5:2.51273,-0.07127,-6.37692 B 24,1
AT 70,5:3.91277,-0.40049,-5.29890 B 24,1
AT 71,5:3.22874,1.25850,-5.40492 B 24,1
AT 72,5:0.23122,0.48836,-5.38462 B 25,1
AT 73,5:0.92643,1.77335,-4.33547 B 25,1
AT 74,5:-0.04151,0.44016,-3.61433 B 25,1
}
{PCM CAT - 4 Np
NA 92
FL EINT4 UV1
CO FILE fluorine
AT 1,58:0.09039,-0.12735,1.81676 B 2,1 26,1 31,1 32,1 C -0.050
AT 2,31:-0.00528,-0.12168,-0.00154 B 1,1 3,2 4,1 5,1 6,1 C 0.635
AT 3,2:-1.88746,-0.06243,0.02101 B 2,2 7,1 33,1 C -0.101
AT 4,35:0.68655,1.56491,-0.02991 B 2,1 11,1 34,1 35,1 C -0.050
AT 5,35:0.23768,-1.93330,0.00627 B 2,1 16,1 36,1 37,1 C -0.050
AT 6,58:0.04184,-0.14343,-1.82176 B 2,1 21,1 38,1 39,1 C -0.050
AT 7,1:-3.01531,0.94444,0.04289 B 3,1 8,1 9,1 10,1
AT 8,1:-2.92301,1.82313,-1.21443 B 7,1 40,1 41,1 42,1
AT 9,1:-2.89649,1.78845,1.32210 B 7,1 43,1 44,1 45,1
AT 10,1:-4.38746,0.23595,0.04652 B 7,1 46,1 47,1 48,1
AT 11,1:0.52011,2.98014,-0.07595 B 4,1 12,1 49,1 50,1 C 0.107
AT 12,1:1.88819,3.69837,-0.02553 B 11,1 13,1 14,1 15,1
AT 13,1:2.62959,3.34761,1.28018 B 12,1 51,1 52,1 53,1
AT 14,1:1.64522,5.22111,-0.07245 B 12,1 54,1 55,1 56,1
AT 15,1:2.75080,3.28883,-1.23642 B 12,1 57,1 58,1 59,1
AT 16,1:-0.43191,-3.19061,0.02348 B 5,1 17,1 60,1 61,1 C 0.107
AT 17,1:0.57871,-4.35829,0.01318 B 16,1 18,1 19,1 20,1
AT 18,1:1.44453,-4.30386,-1.26149 B 17,1 62,1 63,1 64,1
AT 19,1:-0.20584,-5.68625,0.03308 B 17,1 65,1 66,1 67,1
AT 20,1:1.48558,-4.29042,1.25832 B 17,1 68,1 69,1 70,1
AT 21,1:0.91712,-0.29756,-2.93426 B 6,1 22,1 71,1 72,1 C 0.107
AT 22,1:0.16784,-0.06552,-4.26414 B 21,1 23,1 24,1 25,1
AT 23,1:1.13274,-0.36396,-5.43004 B 22,1 73,1 74,1 75,1
AT 24,1:-1.05118,-1.00367,-4.36458 B 22,1 76,1 77,1 78,1
AT 25,1:-0.29419,1.40215,-4.36157 B 22,1 79,1 80,1 81,1
AT 26,1:0.99429,-0.28167,2.90626 B 1,1 27,1 82,1 83,1 C 0.107
AT 27,1:0.27925,-0.06146,4.25679 B 26,1 28,1 29,1 30,1
AT 28,1:-0.18680,1.40310,4.37640 B 27,1 84,1 85,1 86,1
AT 29,1:1.27630,-0.36245,5.39475 B 27,1 87,1 88,1 89,1
AT 30,1:-0.93192,-1.00655,4.38391 B 27,1 90,1 91,1 92,1
AT 31,20:-0.05657,0.44997,1.94512 B 1,1 C -0.100
AT 32,20:-0.24693,-0.61697,1.95100 B 1,1 C -0.100
AT 33,5:-2.28158,-1.08920,0.02726 B 3,1 C 0.038
AT 34,20:0.94106,1.58683,0.52407 B 4,1 C -0.100
AT 35,20:0.98840,1.55038,-0.55976 B 4,1 C -0.100
AT 36,20:0.51277,-2.01141,0.54394 B 5,1 C -0.100
AT 37,20:0.49635,-2.01797,-0.53855 B 5,1 C -0.100
AT 38,20:-0.29427,-0.63739,-1.94256 B 6,1 C -0.100
AT 39,20:-0.11422,0.43129,-1.95100 B 6,1 C -0.100
AT 40,5:-3.72899,2.59161,-1.23406 B 8,1
AT 41,5:-3.01520,1.21051,-2.14038 B 8,1
AT 42,5:-1.95268,2.35950,-1.26495 B 8,1
AT 43,5:-3.69459,2.56364,1.37372 B 9,1
AT 44,5:-1.91909,2.31249,1.37530 B 9,1
AT 45,5:-2.98216,1.15208,2.23255 B 9,1
AT 46,5:-5.22167,0.97416,0.06356 B 10,1
AT 47,5:-4.50895,-0.41976,0.93948 B 10,1
AT 48,5:-4.52461,-0.39690,-0.86057 B 10,1
AT 49,5:-0.11296,3.28566,0.78879 B 11,1
AT 50,5:-0.01367,3.23413,-1.02127 B 11,1
AT 51,5:3.58856,3.90809,1.36270 B 13,1
AT 52,5:2.01407,3.59629,2.17479 B 13,1
AT 53,5:2.87822,2.26359,1.33415 B 13,1
AT 54,5:2.60397,5.78740,-0.04092 B 14,1
AT 55,5:1.11184,5.51765,-1.00442 B 14,1
AT 56,5:1.02798,5.55947,0.79099 B 14,1
AT 57,5:3.71886,3.83962,-1.24660 B 15,1
AT 58,5:2.99143,2.20159,-1.22247 B 15,1
AT 59,5:2.22899,3.50445,-2.19679 B 15,1
AT 60,5:-1.07216,-3.21557,0.93788 B 16,1
AT 61,5:-1.10088,-3.22509,-0.86979 B 16,1
AT 62,5:2.14079,-5.17171,-1.31345 B 18,1
AT 63,5:2.06656,-3.38086,-1.29832 B 18,1
AT 64,5:0.81403,-4.32064,-2.17974 B 18,1
AT 65,5:0.47979,-6.56417,0.02649 B 19,1
AT 66,5:-0.87299,-5.77557,-0.85458 B 19,1
AT 67,5:-0.84351,-5.76603,0.94302 B 19,1
AT 68,5:2.18279,-5.15819,1.29725 B 20,1
AT 69,5:0.88530,-4.29645,2.19675 B 20,1
AT 70,5:2.10891,-3.36760,1.26456 B 20,1
AT 71,5:1.34362,-1.32790,-2.87956 B 21,1
AT 72,5:1.75541,0.42772,-2.80429 B 21,1
AT 73,5:0.64261,-0.19740,-6.41640 B 23,1
AT 74,5:2.03310,0.29068,-5.38732 B 23,1
AT 75,5:1.48377,-1.42093,-5.40520 B 23,1
AT 76,5:-1.56496,-0.89372,-5.34668 B 24,1
AT 77,5:-0.74795,-2.07030,-4.25783 B 24,1
AT 78,5:-1.80559,-0.78730,-3.57421 B 24,1
AT 79,5:-0.81080,1.59977,-5.32831 B 25,1
AT 80,5:-1.00571,1.66500,-3.54761 B 25,1
AT 81,5:0.56752,2.10437,-4.28867 B 25,1
AT 82,5:1.42323,-1.30997,2.83549 B 26,1
AT 83,5:1.82663,0.44681,2.75912 B 26,1
AT 84,5:-0.67859,1.59184,5.35775 B 28,1
AT 85,5:-0.92088,1.66736,3.58338 B 28,1
AT 86,5:0.66936,2.10997,4.28545 B 28,1
AT 87,5:0.81180,-0.20460,6.39486 B 29,1
AT 88,5:2.17202,0.29697,5.33239 B 29,1
AT 89,5:1.63168,-1.41747,5.35387 B 29,1
AT 90,5:-1.41961,-0.90553,5.38016 B 30,1
AT 91,5:-0.62634,-2.07089,4.26209 B 30,1
AT 92,5:-1.70847,-0.78924,3.61559 B 30,1
}
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