# systems

unique_id: 4fe9e96c31d68231c5ba5be9b0eeb9b3
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0425968968669169, "SMILES": "c1(c(c(c(c2c1nc(c(n2)c1ccc(cc1)SC)c1ccc(c(c1)SC)F)c1c(c(co1)SC)F)SC)F)c1c(c(c(n1C)c1cc2c(c3c(c(co3)C)o2)n1C)OC)F\t\n", "E_opt": 2.257432094338583, "E_homo_TB": -4.837803475728156, "DeltaU": 0.12598871729281935, "KS_gap": 2.2745453350048086, "Name": "A7-H_SCH3_H_SCH3_F_H_SCH3_F_SCH3_F_OCH3_F-O_NCH3-D4-H_CH3-O_O_NCH3-p1", "InChI": "InChI=1S/C44H34F4N4O4S4/c1-19-17-54-43-38-25(56-40(19)43)16-24(51(38)2)37-42(53-4)32(48)39(52(37)3)28-31(47)44(60-8)29(41-30(46)27(59-7)18-55-41)36-35(28)50-34(21-11-14-23(45)26(15-21)58-6)33(49-36)20-9-12-22(57-5)13-10-20/h9-18H,1-8H3\n", "D_homo": -0.055919398280074084, "E_homo": -4.949642272288304, "E_lumo_TB": -2.8152355753089857, "E_gap": 2.02256790041917, "Energy": -114559.60441907353, "CAN_SMILES": "CSc1ccc(cc1)c1nc2c(c3occ(c3F)SC)c(SC)c(c(c2nc1c1ccc(c(c1)SC)F)c1n(C)c(c(c1F)OC)c1cc2c(n1C)c1c(o2)c(co1)C)F\t\n", "E_lumo": -2.675096937283495, "V_oc": 1.0378034757281556, "Unit": "Monomer", "fold": 1, "D_lumo": 0.07006931901274527, "dip": 4.697978653643528}

data:
  {"Val10": [-2.675096937283495, -1.7864274924997094, -1.0899520672060299, -0.9669566023758899, -0.6492908819274268, -0.5661600976229849, -0.4685256445675552, -0.3569317504816251, -0.31192411799732167, 0.23864385543370073], "Occ10": [-7.135886659644042, -6.844752040569336, -6.527929873087628, -6.365668378224327, -6.307953028466644, -6.231761147598415, -6.149256225172533, -6.001552821832268, -5.970749532852685, -4.949642272288304], "dipole": [-2.363174363897, -1.6228562736513998, 3.7219279776723995]}


unique_id: 5b0678f31368824b1025415b8aa0a0a1
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03573369925433189, "SMILES": "c1(c(cc(c2nsnc12)c1c(c(co1)SC)F)C)C1=NCC(=C([C@H]1SC)C)c1c(c2c(c(c(s2)c2c(c(c(c3cc(c(c4c3nsn4)C3=C([C@@H]([C@@]4(N3C4)c3c(c4c(c(cs4)C)n3C)OC)C)SC)C)o2)F)SC)C)n1C)OC\t\n", "Energy": -171168.08354729874, "CAN_SMILES": "CS[C@@H]1C(=C(CN=C1c1c(C)cc(c2c1nsn2)c1occ(c1F)SC)c1c(OC)c2c(n1C)c(c(s2)c1oc(c(c1SC)F)c1cc(C)c(c2c1nsn2)C1=C(SC)[C@@H]([C@@]2(N1C2)c1c(OC)c2c(n1C)c(cs2)C)C)C)C\t\n", "Name": "A2-SCH3_F_H_CH3_CH3_SCH3-S_O_NCH3-D5-OCH3_CH3-S_NCH3-p2", "E_lumo": -2.741928101359341, "InChI": "InChI=1S/C56H52F2N8O4S8/c1-21-15-27(44-33(57)30(71-11)18-69-44)35-37(62-77-60-35)31(21)39-49(72-12)24(4)29(17-59-39)42-46(67-9)54-41(64(42)7)25(5)50(76-54)47-52(74-14)34(58)45(70-47)28-16-22(2)32(38-36(28)61-78-63-38)43-51(73-13)26(6)56(20-66(43)56)55-48(68-10)53-40(65(55)8)23(3)19-75-53/h15-16,18-19,26,49H,17,20H2,1-14H3/t26-,49+,56+,66-/m0/s1\n", "E_homo": -5.116448068617675, "KS_gap": 2.374519967258334, "Unit": "Dimer", "dip": 2.405447496117722}

data:
  {"Val10": [-2.741928101359341, -2.6567020403310226, -1.6793234771078, -1.03898514118239, -0.836178681142781, -0.7790619818776342, -0.47116514901191886, -0.3545371485114808, -0.2596238340584878, -0.2069153793292885], "Occ10": [-6.580366213956585, -6.544664875492614, -6.406784782507145, -6.240659270828384, -6.136929467303496, -6.037880022174799, -5.862992444196191, -5.747806647155044, -5.152911325890328, -5.116448068617675], "dipole": [-2.3545098059576, 0.0465223395618, 0.49020087938539997]}


unique_id: 8cdc53f1004a6d8c4b0bba55aab277d2
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.0661046625026596, "SMILES": "c1(c(c(c(c2nn(nc12)C)c1c(c2c(ccs2)n1C)SC)SC)OC)c1c(c2c(c(c(o2)c2c(c3c(c(co3)OC)n2C)OC)C)n1C)F\t\n", "E_opt": 2.3350063136022072, "E_homo_TB": -4.085490286312473, "DeltaU": 0.299107555179845, "KS_gap": 2.852923344952735, "Name": "A3-H_SCH3_SCH3_OCH3_CH3_F-NCH3_NCH3_S_NCH3_O-D5-OCH3_OCH3-O_NCH3-p1", "InChI": "InChI=1S/C34H33FN6O5S3/c1-14-22-29(46-27(14)26-30(44-8)31-23(40(26)4)16(42-6)13-45-31)19(35)24(39(22)3)17-20-21(37-41(5)36-20)18(33(47-9)28(17)43-7)25-34(48-10)32-15(38(25)2)11-12-49-32/h11-13H,1-10H3\n", "D_homo": -0.37448309446734207, "E_homo": -4.8344564752471575, "E_lumo_TB": -1.8307820517194284, "E_gap": 2.254708234593045, "Energy": -90207.95406389085, "CAN_SMILES": "COc1c(SC)c(c2c(c1c1c(F)c3c(n1C)c(c(o3)c1c(OC)c3c(n1C)c(co3)OC)C)nn(n2)C)c1c(SC)c2c(n1C)ccs2\t\n", "E_lumo": -1.9815331302944226, "V_oc": 0.28549028631247336, "Unit": "Monomer", "fold": 1, "D_lumo": -0.07537553928749707, "dip": 6.917260528291298}

data:
  {"Val10": [-1.9815331302944226, -0.7793340957378778, -0.3700748499313945, -0.27464451914393856, -0.027701190972805854, 0.36980273607115083, 0.42569492296520123, 0.5449352165239784, 0.7426259359910065, 0.8119877589671185], "Occ10": [-7.158091150639925, -6.755144946391095, -6.246536930209647, -6.152195054863166, -6.106044544165839, -6.049254381532984, -5.80497776919224, -5.7519155664447235, -5.375908634360017, -4.8344564752471575], "dipole": [-2.1655642877302, -2.309997224958, 6.1500192969332]}


unique_id: 1a1e19e151b8cb0538fd749045b30ae1
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.023662834942405783, "SMILES": "c1(c2c(c([se]1)c1cc(c[se]1)F)C(=O)c1c(C2=O)cc(c(c1)OC)SC)c1cc(c(o1)c1c(c2c(c3c(c(c2n1C)c1cc(c(cc1)C)C)c(c(s3)c1c(cc(c2c3c(c([se]2)c2cc(c(o2)c2c(c4c(c5c(c(c4n2C)c2cc(c(cc2)C)C)c(cs5)SC)c2cc(c(c(c2)F)SC)OC)OC)F)C(=O)c2c(C3=O)cc(c(c2)SC)OC)[se]1)F)SC)c1cc(c(c(c1)F)SC)OC)OC)F\t\n", "Energy": -498957.53398979193, "CAN_SMILES": "CSc1c(F)cc(cc1OC)c1c2sc(c(c2c(c2c1c(OC)c(n2C)c1oc(cc1F)c1[se]c(c2c1C(=O)c1c(C2=O)cc(c(c1)SC)OC)c1[se]cc(c1)F)c1ccc(c(c1)C)C)SC)c1[se]c(cc1F)c1[se]c(c2c1C(=O)c1c(C2=O)cc(c(c1)OC)SC)c1cc(c(o1)c1n(C)c2c(c1OC)c(c1cc(F)c(c(c1)OC)SC)c1c(c2c2ccc(c(c2)C)C)c(SC)cs1)F\t\n", "Name": "A13-F_OCH3_SCH3_F-Se_Se_O-D10-H_CH3_CH3_OCH3_F_SCH3_OCH3_SCH3-NCH3_S-p2", "E_lumo": -2.8823660646311002, "InChI": "InChI=1S/C102H74F6N2O12S8Se4/c1-39-19-21-43(23-41(39)3)68-72-65(125-15)37-129-94(72)70(45-25-54(106)92(126-16)59(27-45)117-9)73-80(68)109(5)82(90(73)119-11)88-53(105)35-62(122-88)100-76-78(85(112)49-31-58(116-8)64(124-14)33-51(49)87(76)114)102(134-100)67-36-56(108)98(132-67)97-96(128-18)79-69(44-22-20-40(2)42(4)24-44)81-74(71(95(79)130-97)46-26-55(107)93(127-17)60(28-46)118-10)91(120-12)83(110(81)6)89-52(104)34-61(121-89)99-75-77(101(133-99)66-29-47(103)38-131-66)84(111)48-30-57(115-7)63(123-13)32-50(48)86(75)113/h19-38H,1-18H3\n", "E_homo": -5.133210282408686, "KS_gap": 2.2508442177775856, "Unit": "Dimer", "dip": 5.396241707361493}

data:
  {"Val10": [-2.8823660646311002, -2.8677263389499905, -2.7828812373260137, -2.755561005757549, -1.6000294982327938, -1.514095941167842, -1.2958062024803683, -1.2850577050007432, -0.9469018108759314, -0.9019486011636767], "Occ10": [-6.1428343380707835, -6.100275730328673, -6.078098450718814, -6.042642014729063, -5.98449128279499, -5.870312307036746, -5.775290147039655, -5.641464550571817, -5.273484977364299, -5.133210282408686], "dipole": [4.663761790988399, -2.3293571958908, 1.3938599553527997]}


unique_id: f6427de64eef45b1145e82327164ad67
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.03675688931242808, "SMILES": "C(=C(\\c1c(nc(c(n1)c1cc(c(c(c1)SC)SC)C)c1cc(c(c(c1)F)OC)C)c1c(c2c(s1)c(c(o2)c1ccc(c2cc(cn2C)SC)s1)SC)C)/c1cc2c(s1)ccs2)\\OC\t\n", "E_opt": 2.1075572224217467, "E_homo_TB": -4.778128906176718, "DeltaU": 0.6397941082049217, "KS_gap": 3.0442738114760846, "Name": "A8-SCH3_SCH3_CH3_F_OCH3_CH3_H_H_H_OCH3_SCH3_CH3-S_S_S_O-D1-H_SCH3-NCH3_S-p1", "InChI": "InChI=1S/C48H42FN3O3S8/c1-23-15-26(17-30(49)42(23)54-6)38-39(27-16-24(2)45(58-9)37(18-27)57-8)50-40(29(22-53-5)35-20-36-33(62-35)13-14-60-36)41(51-38)46-25(3)43-48(63-46)47(59-10)44(55-43)34-12-11-32(61-34)31-19-28(56-7)21-52(31)4/h11-22H,1-10H3/b29-22-\n", "D_homo": -0.21366380306333088, "E_homo": -5.20545651230338, "E_lumo_TB": -3.013443311110477, "E_gap": 1.7646855950662412, "Energy": -150493.068016937, "CAN_SMILES": "CO/C=C(\\c1nc(c2cc(C)c(c(c2)SC)SC)c(nc1c1sc2c(c1C)oc(c2SC)c1ccc(s1)c1cc(cn1C)SC)c1cc(C)c(c(c1)F)OC)/c1sc2c(c1)scc2\t\n", "E_lumo": -2.1611827008272955, "V_oc": 0.9781289061767182, "Unit": "Monomer", "fold": 2, "D_lumo": 0.4261303051415908, "dip": 4.028813692914205}

data:
  {"Val10": [-2.1611827008272955, -1.7778286945160096, -1.5930905947965803, -1.0155833492014343, -0.7780279492087082, -0.7369387563119136, -0.4714100514861381, -0.19077902741683875, -0.11817904950382693, 0.03643604588662774], "Occ10": [-6.626081342477521, -6.543902956683932, -6.4342682823917565, -6.264741347459949, -6.110371154543714, -6.081826410604152, -6.007757017845824, -5.769004316868026, -5.483502454700365, -5.20545651230338], "dipole": [-0.2467392304262, 2.5427022048452, -3.1153049645029998]}


unique_id: a8f618a59373c137c01cf5a25dfeb2ee
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.04161057212717021, "SMILES": "C(=C(\\c1c(nc(c(n1)c1cc(c(c(c1)SC)SC)C)c1cc(c(c(c1)F)OC)C)c1c(c2c(s1)c(c(o2)c1cc(c(c2c(ccn2C)F)s1)SC)SC)C)/c1cc2c(s1)ccs2)\\OC\t\n", "E_opt": 2.1979099085438065, "E_homo_TB": -4.902348883377955, "DeltaU": 0.6431683200719438, "KS_gap": 3.177718448539583, "Name": "A8-SCH3_SCH3_CH3_F_OCH3_CH3_H_H_H_OCH3_SCH3_CH3-S_S_S_O-D3-F_SCH3-NCH3_S-p1", "InChI": "InChI=1S/C48H41F2N3O3S8/c1-22-15-25(17-29(50)41(22)55-6)36-37(26-16-23(2)44(59-9)34(18-26)57-7)51-38(27(21-54-5)31-19-32-30(62-31)12-14-61-32)39(52-36)45-24(3)42-48(64-45)47(60-10)43(56-42)33-20-35(58-8)46(63-33)40-28(49)11-13-53(40)4/h11-21H,1-10H3/b27-21-\n", "D_homo": -0.22201769857281217, "E_homo": -5.346384280523579, "E_lumo_TB": -3.0109670749822595, "E_gap": 1.8913818083956953, "Energy": -153194.29337334045, "CAN_SMILES": "CO/C=C(\\c1nc(c2cc(C)c(c(c2)SC)SC)c(nc1c1sc2c(c1C)oc(c2SC)c1sc(c(c1)SC)c1c(F)ccn1C)c1cc(C)c(c(c1)F)OC)/c1sc2c(c1)scc2\t\n", "E_lumo": -2.168665831983996, "V_oc": 1.1023488833779547, "Unit": "Monomer", "fold": 4, "D_lumo": 0.4211506214991316, "dip": 4.836455791031813}

data:
  {"Val10": [-2.168665831983996, -1.7773933123396197, -1.6070228244410563, -1.007202242305929, -0.7784089086130493, -0.7363401058193776, -0.48071634550647174, -0.23469820446016748, -0.17009837403831962, 0.04446340476381608], "Occ10": [-6.621754732099647, -6.554025592284996, -6.43260838784427, -6.320905648214242, -6.2306454807714164, -6.091323184326656, -6.045499210261622, -5.785984221747231, -5.49038693536453, -5.346384280523579], "dipole": [-2.0415006487718, 3.2398205259001998, -2.9541737727535997]}


unique_id: 43bb2e602ac5b24d1dbe623569ad9b9c
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
  {"rho": 0.06913512553565135, "SMILES": "c1(cc(c(c2c1nc(cn2)SC)c1cc2c(o1)c(co2)OC)SC)c1c(c2c(o1)cc(o2)c1c(cc(c2c(ccn2C)SC)s1)C)SC\t\n", "E_opt": 1.95800888708618, "E_homo_TB": -4.448435753105483, "DeltaU": 0.4325794036293664, "KS_gap": 2.6614096101132376, "Name": "A11-H_SCH3_OCH3_H_SCH3_H_H_SCH3-O_O_O_O-D2-CH3_SCH3-NCH3_S-p1", "InChI": "InChI=1S/C35H29N3O5S5/c1-16-10-25(30-23(44-4)8-9-38(30)2)48-34(16)21-13-20-33(43-21)35(47-7)31(42-20)17-11-24(45-5)27(29-28(17)37-26(46-6)14-36-29)18-12-19-32(41-18)22(39-3)15-40-19/h8-15H,1-7H3\n", "D_homo": -0.35200648961121495, "E_homo": -5.152448732327913, "E_lumo_TB": -2.652184950250978, "E_gap": 1.7962508028545048, "Energy": -105663.84616876076, "CAN_SMILES": "CSc1c2oc(cc2oc1c1cc(SC)c(c2c1nc(SC)cn2)c1cc2c(o1)c(co2)OC)c1sc(cc1C)c1c(SC)ccn1C\t\n", "E_lumo": -2.491039122214675, "V_oc": 0.6484357531054827, "Unit": "Monomer", "fold": 3, "D_lumo": 0.08057291401815148, "dip": 5.426489955049383}

data:
  {"Val10": [-2.491039122214675, -1.7074328388709714, -1.1525654664480989, -1.0783055939876007, -0.46496095299836315, -0.04919818593205597, 0.12117230196650734, 0.24234460393301469, 0.3642788247082043, 0.5290709784717723], "Occ10": [-6.978985807827541, -6.884126916146596, -6.7995539283828625, -6.706599833723623, -6.357232848556773, -6.133011027715987, -6.03222005388173, -5.984708973883185, -5.535857161411248, -5.152448732327913], "dipole": [3.0303415126118, -2.212378928082, 3.9203575127495998]}


unique_id: da3aa98c114d027842ea5a43b7ce74cd
username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
key_value_pairs:
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data:
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calculator: gaussian
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data:
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data:
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data:
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data:
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data:
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data:
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data:
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data:
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calculator: gaussian
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calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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calculator: gaussian
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data:
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calculator: gaussian
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data:
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data:
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data:
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calculator: gaussian
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data:
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data:
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data:
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data:
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data:
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data:
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calculator: gaussian
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data:
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calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
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username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
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username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
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username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
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calculator: gaussian
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data:
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username: murme
calculator: gaussian
calculator_parameters: {"xc": "B3LYP", "basis": "TZVP"}
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data:
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data:
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data:
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calculator: gaussian
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username: murme
calculator: gaussian
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data:
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calculator: gaussian
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data:
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calculator: gaussian
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data:
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data:
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username: murme
calculator: gaussian
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data:
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data:
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username: murme
calculator: gaussian
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calculator: gaussian
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username: murme
calculator: gaussian
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data:
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calculator: gaussian
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username: murme
calculator: gaussian
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data:
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username: murme
calculator: gaussian
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data:
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username: murme
calculator: gaussian
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data:
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username: murme
calculator: gaussian
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data:
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data:
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data:
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data:
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data:
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data:
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data:
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data:
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