(* Content-type: application/vnd.wolfram.mathematica *) (*** Wolfram Notebook File ***) (* http://www.wolfram.com/nb *) (* CreatedBy='Mathematica 9.0' *) (*CacheID: 234*) (* Internal cache information: NotebookFileLineBreakTest NotebookFileLineBreakTest NotebookDataPosition[ 157, 7] NotebookDataLength[ 265752, 6605] NotebookOptionsPosition[ 257635, 6348] NotebookOutlinePosition[ 258170, 6369] CellTagsIndexPosition[ 258127, 6366] WindowFrame->Normal*) (* Beginning of Notebook Content *) Notebook[{ Cell[CellGroupData[{ Cell[BoxData[ RowBox[{ RowBox[{"(*", " ", RowBox[{ RowBox[{ RowBox[{ "Kimball", " ", "model", " ", "and", " ", "energy", " ", "derived", " ", "from", " ", "Wolfram", " ", "and", " ", RowBox[{"MP2", "/", "6"}]}], "-", RowBox[{"31", "G", RowBox[{"(", "d", ")"}], " ", "data", " ", "source"}]}], ",", " ", RowBox[{"ES", " ", "20", " ", "June", " ", "2013"}]}], " ", "*)"}], "\[IndentingNewLine]", RowBox[{ RowBox[{ RowBox[{"Clear", "[", RowBox[{"a", ",", "u", ",", "u1", ",", "u2", ",", "t"}], "]"}], ";"}], "\[IndentingNewLine]", RowBox[{"Plot0", "=", RowBox[{"ChemicalData", "[", RowBox[{"\"\\"", ",", "\"\\""}], "]"}]}]}]}]], "Input", CellChangeTimes->{{3.568278170270548*^9, 3.568278174310955*^9}, { 3.5682782109554195`*^9, 3.5682782183342323`*^9}, 3.568284752749406*^9, 3.5682847957898817`*^9, {3.5682872948362713`*^9, 3.568287369232802*^9}, 3.5682960154833097`*^9, {3.568305453232698*^9, 3.5683054626863146`*^9}, { 3.568307776310778*^9, 3.56830777732478*^9}, {3.5804443791490765`*^9, 3.58044438139548*^9}, {3.5804469366841097`*^9, 3.5804469795061855`*^9}, { 3.580459588972727*^9, 3.580459618113578*^9}, {3.5805250613979683`*^9, 3.5805250682307806`*^9}, {3.580533517520193*^9, 3.5805335275198107`*^9}, { 3.5806394436686373`*^9, 3.5806394443394384`*^9}, {3.5806569634162025`*^9, 3.580656973915021*^9}, {3.5807030754082403`*^9, 3.5807030905402665`*^9}}], Cell[BoxData[ Graphics3DBox[ {AbsoluteThickness[3], EdgeForm[None], Specularity[ GrayLevel[1], 100], GraphicsComplex3DBox[CompressedData[" 1:eJxTTMoPSmViYGAQAmJmIA6P3rj/TZj7gT3TJvBX1bkcOHxZO1UyyOTAZCtG 35beEAejUAOtlbudHEwWbTH/0WR2gK1xqnO3T+IBc6kD0QofjR22mv84lMIV 5HD4q0ZM/7U0B4csYfXvuz/tF1nn/rCqJvKAd2SbxbWV4Q7mnY4JT58kOMzc DbRol7tD7/Q8oWaDnANL/RyEE7sdDmi+5d1nkBnk8OLmml8xgREHGrY7ND1y N3H4dMk3SWBDikMYn+6mubMLHG40FrtNWefhIBBhueXEtcgDh8TVglkfhx3Y davrb+p6lwPVIIu74g50tEZd3vPY8gBYnVHSgZu2lRErRNUd7lwHGqAUfgBo 6+HL3KoHOkHqXls6tJ0MObiiL8Hhwc7vBSdVjRwWXjN5byHrf+D9ycNOa6XD HFrmnV11fnKoA8PVipdqHzUcvHiYtNv3pR1QAQWIt9SBfKHmA6csgxwsQP5k y3Foe2bVu0XCwgEkvHBl5IHtSfU3bd0DD+ze0cv2YZrLgW0tNRc2nw888Ovt 6wOWpbEH7mQw5DfKmDiceQe0cGusA5//+impKk4H9tfKWqQHhR9Yk3mvsKtP 8AAAw+bQOA== "], { {RGBColor[0.65, 0.7, 0.7], SphereBox[6, 24.], SphereBox[7, 24.], SphereBox[8, 24.], SphereBox[9, 24.], SphereBox[10, 24.]}, {RGBColor[0.4, 0.4, 0.4], SphereBox[1, 34.], SphereBox[2, 34.]}, {RGBColor[0.291989, 0.437977, 0.888609], SphereBox[3, 32.]}, {RGBColor[0.800498, 0.201504, 0.192061], SphereBox[4, 31.], SphereBox[5, 31.]}, {RGBColor[0.65, 0.7, 0.7], CylinderBox[{14, 6}, 15.], CylinderBox[{15, 8}, 15.], CylinderBox[{16, 9}, 15.], CylinderBox[{17, 7}, 15.], CylinderBox[{18, 10}, 15.]}, {RGBColor[0.4, 0.4, 0.4], CylinderBox[{1, 2}, 15.], CylinderBox[{1, 11}, 15.], CylinderBox[{2, 12}, 15.], CylinderBox[{2, 13}, 15.], CylinderBox[{1, 16}, 15.], CylinderBox[{1, 18}, 15.]}, {RGBColor[0.291989, 0.437977, 0.888609], CylinderBox[{11, 3}, 15.], CylinderBox[{3, 14}, 15.], CylinderBox[{3, 17}, 15.]}, {RGBColor[0.800498, 0.201504, 0.192061], CylinderBox[{12, 4}, 15.], CylinderBox[{13, 5}, 15.], CylinderBox[{4, 15}, 15.]}}]}, Boxed->False, ImageSize->185.9713483787489, Lighting->"Neutral", ViewPoint->{1.3, -2.4, -2.}, ViewVertical->{-0.02982251777345974, 1.5928618607838647`, 0.20041410871870732`}]], "Output", CellChangeTimes->{3.5808786381811323`*^9, 3.5808787629657507`*^9, 3.5808850265822873`*^9}] }, Open ]], Cell[CellGroupData[{ Cell[BoxData[{ RowBox[{ RowBox[{"t1", "=", RowBox[{"0.01889726", "*", RowBox[{"ChemicalData", "[", RowBox[{"\"\\"", ",", "\"\\""}], "]"}]}]}], ";"}], "\[IndentingNewLine]", RowBox[{"MatrixForm", "[", "t1", "]"}]}], "Input", CellChangeTimes->{{3.567862912170579*^9, 3.567862949329844*^9}, { 3.5678630095303497`*^9, 3.5678630107471523`*^9}, {3.5679573013548217`*^9, 3.5679573132576427`*^9}, 3.568114367533684*^9, {3.5682782383334675`*^9, 3.5682782435438766`*^9}, 3.5682847420789876`*^9, 3.568284795821082*^9, { 3.568287382898426*^9, 3.5682873928356433`*^9}, 3.5682960154833097`*^9, 3.5683055034491863`*^9, {3.5804444043275204`*^9, 3.580444406558325*^9}, { 3.5804469063576565`*^9, 3.58044691935248*^9}, 3.580447101826*^9, 3.58048985172836*^9, {3.5805250473735437`*^9, 3.58052505082115*^9}, { 3.5805257978758163`*^9, 3.5805257998726196`*^9}, 3.580533417945218*^9, { 3.5805334506428757`*^9, 3.5805334825293317`*^9}, {3.5805360132897577`*^9, 3.580536016362963*^9}, 3.580536385497628*^9, {3.5806174829996705`*^9, 3.5806174932176886`*^9}, {3.5806176705276*^9, 3.580617692242838*^9}, 3.5806180243830214`*^9, {3.5806182431578054`*^9, 3.5806182537658243`*^9}, { 3.5806378085049653`*^9, 3.5806378622158594`*^9}, {3.5806569965038605`*^9, 3.5806570051150756`*^9}}], Cell[BoxData[ TagBox[ RowBox[{"(", "\[NoBreak]", GridBox[{ { RowBox[{"-", "0.8821070892659999`"}], RowBox[{"-", "0.774562782606`"}], RowBox[{"-", "0.384005551282`"}]}, {"1.553566421312`", "0.708006632886`", RowBox[{"-", "0.425407558216`"}]}, { RowBox[{"-", "2.6152296059199998`"}], "0.37684726919399997`", "1.3636716350240001`"}, {"3.4526238883`", RowBox[{"-", "0.0221266127614`"}], RowBox[{"-", "1.9264811706999998`"}]}, {"1.7886955788619998`", "2.5540213807799996`", "0.896743017136`"}, { RowBox[{"-", "4.261634486159999`"}], RowBox[{"-", "0.625289546414`"}], "1.391662256536`"}, { RowBox[{"-", "1.8381610466379998`"}], "0.383251550608`", "3.12753432452`"}, {"5.0214933107599995`", "0.9328424529139999`", RowBox[{"-", "1.9531452045599997`"}]}, { RowBox[{"-", "1.729991240672`"}], RowBox[{"-", "0.781785315378`"}], RowBox[{"-", "2.3086782541999997`"}]}, { RowBox[{"-", "0.489242502496`"}], RowBox[{"-", "2.7511953916199996`"}], "0.21811784409799997`"} }, GridBoxAlignment->{ "Columns" -> {{Center}}, "ColumnsIndexed" -> {}, "Rows" -> {{Baseline}}, "RowsIndexed" -> {}}, GridBoxSpacings->{"Columns" -> { Offset[0.27999999999999997`], { Offset[0.7]}, Offset[0.27999999999999997`]}, "ColumnsIndexed" -> {}, "Rows" -> { Offset[0.2], { Offset[0.4]}, Offset[0.2]}, "RowsIndexed" -> {}}], "\[NoBreak]", ")"}], Function[BoxForm`e$, MatrixForm[BoxForm`e$]]]], "Output", CellChangeTimes->{3.580878638227932*^9, 3.5808787630437512`*^9, 3.5808850266134872`*^9}] }, Open ]], Cell[CellGroupData[{ Cell[BoxData[ RowBox[{"u", "=", RowBox[{"ChemicalData", "\[NoBreak]", "[", RowBox[{"\"\\"", ",", "\"\\""}], "]"}]}]], "Input", CellChangeTimes->{{3.567869377256353*^9, 3.5678694101568108`*^9}, { 3.5678695244894114`*^9, 3.56786953511303*^9}, 3.56786988243204*^9, 3.5678699252853155`*^9, {3.567870069179968*^9, 3.5678700766835814`*^9}, { 3.5678703216664114`*^9, 3.567870325738019*^9}, 3.5679271251072817`*^9, { 3.567942840466694*^9, 3.567942854381918*^9}, {3.567942932272855*^9, 3.567942950509287*^9}, {3.567943087867528*^9, 3.567943093733138*^9}, 3.567943185211699*^9, 3.5679432253505697`*^9, 3.5679433277647495`*^9, { 3.5679434430645523`*^9, 3.5679434440941534`*^9}, {3.568278260766307*^9, 3.5682782624355097`*^9}, 3.568284752702606*^9, 3.568284795852282*^9, 3.56829601549891*^9, 3.5683055034647865`*^9, {3.5804444900184712`*^9, 3.5804444924208755`*^9}, {3.5804469928442087`*^9, 3.580447008101035*^9}, { 3.5805253295468397`*^9, 3.580525331153642*^9}, {3.580536200387703*^9, 3.5805362438337793`*^9}, {3.580657026393513*^9, 3.580657037017132*^9}}], Cell[BoxData[ RowBox[{"{", RowBox[{"\<\"C\"\>", ",", "\<\"C\"\>", ",", "\<\"N\"\>", ",", "\<\"O\"\>", ",", "\<\"O\"\>", ",", "\<\"H\"\>", ",", "\<\"H\"\>", ",", "\<\"H\"\>", ",", "\<\"H\"\>", ",", "\<\"H\"\>"}], "}"}]], "Output", CellChangeTimes->{3.580878638243532*^9, 3.580878763059351*^9, 3.5808850266290874`*^9}] }, Open ]], Cell[CellGroupData[{ Cell[BoxData[ RowBox[{"n", "=", RowBox[{"Length", "[", "u", "]"}]}]], "Input", CellChangeTimes->{{3.568277663590458*^9, 3.568277712652544*^9}, 3.5682785838808746`*^9, 3.580447125101241*^9, {3.580447338150815*^9, 3.580447473683853*^9}, {3.580447529251151*^9, 3.5804475516215897`*^9}, { 3.580448220971966*^9, 3.580448222141968*^9}, {3.5804483597810097`*^9, 3.5804483678618236`*^9}, {3.5804484008402815`*^9, 3.5804484262371264`*^9}, {3.5804484577023816`*^9, 3.5804484578895817`*^9}, {3.5804485097752733`*^9, 3.5804485333157144`*^9}, 3.58044856532697*^9, {3.580449794250329*^9, 3.5804497945467296`*^9}, { 3.580449861034046*^9, 3.580449943339791*^9}, {3.580450110182084*^9, 3.5804501195421004`*^9}, {3.5804595061521816`*^9, 3.580459540721842*^9}, 3.5804625847395887`*^9, {3.5804626281388645`*^9, 3.580462631758071*^9}, { 3.5804626688549366`*^9, 3.5804627184318237`*^9}, {3.5804763932858744`*^9, 3.5804763978722825`*^9}, 3.5804765357297244`*^9, 3.5804765911254215`*^9, { 3.580476629189489*^9, 3.5804766297510896`*^9}, {3.580476668641958*^9, 3.5804766699055605`*^9}, {3.580477336588331*^9, 3.5804773389439354`*^9}, { 3.58047738137601*^9, 3.580477410969262*^9}, {3.5805364408621254`*^9, 3.580536592182391*^9}, {3.580536630542859*^9, 3.5805366635057163`*^9}, { 3.5806176973440466`*^9, 3.5806178308646812`*^9}, {3.580617914090828*^9, 3.5806179415312757`*^9}}], Cell[BoxData["10"], "Output", CellChangeTimes->{3.580878638243532*^9, 3.580878763074951*^9, 3.580885026644687*^9}] }, Open ]], Cell[CellGroupData[{ Cell[BoxData[{ RowBox[{ RowBox[{"num1", "=", RowBox[{"Table", "[", RowBox[{"i", ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "n"}], "}"}]}], "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"dc1", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"Norm", "[", RowBox[{ RowBox[{"t1", "[", RowBox[{"[", "i", "]"}], "]"}], "-", RowBox[{"t1", "[", RowBox[{"[", "j", "]"}], "]"}]}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "n"}], "}"}], ",", RowBox[{"{", RowBox[{"j", ",", "1", ",", "n"}], "}"}]}], "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{"MatrixForm", "[", RowBox[{"Prepend", "[", RowBox[{"dc1", ",", "num1"}], "]"}], "]"}]}], "Input", CellChangeTimes->{{3.568277663590458*^9, 3.568277712652544*^9}, 3.5682785838808746`*^9, 3.580447125101241*^9, {3.580447338150815*^9, 3.580447473683853*^9}, {3.580447529251151*^9, 3.5804475516215897`*^9}, { 3.580448220971966*^9, 3.580448222141968*^9}, {3.5804483597810097`*^9, 3.5804483678618236`*^9}, {3.5804484008402815`*^9, 3.5804484262371264`*^9}, {3.5804484577023816`*^9, 3.5804484578895817`*^9}, {3.5804485097752733`*^9, 3.5804485333157144`*^9}, 3.58044856532697*^9, {3.580449794250329*^9, 3.5804497945467296`*^9}, { 3.580449861034046*^9, 3.580449943339791*^9}, {3.580450110182084*^9, 3.5804501195421004`*^9}, {3.5804595061521816`*^9, 3.580459540721842*^9}, 3.5804625847395887`*^9, {3.5804626281388645`*^9, 3.580462631758071*^9}, { 3.5804626688549366`*^9, 3.5804627184318237`*^9}, {3.5804763932858744`*^9, 3.5804763978722825`*^9}, 3.5804765357297244`*^9, 3.5804765911254215`*^9, { 3.580476629189489*^9, 3.5804766297510896`*^9}, {3.580476668641958*^9, 3.5804766699055605`*^9}, {3.580477336588331*^9, 3.5804773389439354`*^9}, { 3.58047738137601*^9, 3.580477410969262*^9}, {3.5805364408621254`*^9, 3.580536592182391*^9}, {3.580536630542859*^9, 3.5805366635057163`*^9}, { 3.5806176973440466`*^9, 3.5806178308646812`*^9}, {3.580617914090828*^9, 3.5806179415312757`*^9}, {3.5808068104223537`*^9, 3.5808068147123613`*^9}}], Cell[BoxData[ TagBox[ RowBox[{"(", "\[NoBreak]", GridBox[{ {"1", "2", "3", "4", "5", "6", "7", "8", "9", "10"}, {"0.`", "2.8517067955983504`", "2.7173211647969824`", "4.662111525270459`", "4.455667887121803`", "3.820534529240842`", "3.819094853358576`", "6.342706801749364`", "2.1031701577720225`", "2.10332394980407`"}, {"2.8517067955983504`", "0.`", "4.548552648976429`", "2.528386008784705`", "2.2827917807097395`", "6.236664413585359`", "4.922669712911028`", "3.7961889274087564`", "4.067915864793437`", "4.068571234347433`"}, {"2.7173211647969824`", "4.548552648976429`", "0.`", "6.913980884469809`", "4.934842092663174`", "1.9276178827162966`", "1.9274563932917121`", "8.344455734067578`", "3.9512314711014422`", "3.951805351950223`"}, {"4.662111525270459`", "2.528386008784705`", "6.913980884469809`", "0.`", "4.168427847325514`", "8.419243647511818`", "7.3280153731435025`", "1.836852784473651`", "5.2519192234978735`", "5.252183543717832`"}, {"4.455667887121803`", "2.2827917807097395`", "4.934842092663174`", "4.168427847325514`", "0.`", "6.85269705451894`", "4.7794100571742355`", "4.604461441654517`", "5.812356559505631`", "5.813334587836493`"}, {"3.820534529240842`", "6.236664413585359`", "1.9276178827162966`", "8.419243647511818`", "6.85269705451894`", "0.`", "3.1470034148151127`", "9.989593283666863`", "4.486226514959159`", "4.486381997674506`"}, {"3.819094853358576`", "4.922669712911028`", "1.9274563932917121`", "7.3280153731435025`", "4.7794100571742355`", "3.1470034148151127`", "0.`", "8.553958881130972`", "5.560703085677453`", "4.484310775238907`"}, {"6.342706801749364`", "3.7961889274087564`", "8.344455734067578`", "1.836852784473651`", "4.604461441654517`", "9.989593283666863`", "8.553958881130972`", "0.`", "6.974876040576582`", "6.975294063330134`"}, {"2.1031701577720225`", "4.067915864793437`", "3.9512314711014422`", "5.2519192234978735`", "5.812356559505631`", "4.486226514959159`", "5.560703085677453`", "6.974876040576582`", "0.`", "3.435510442723592`"}, {"2.10332394980407`", "4.068571234347433`", "3.951805351950223`", "5.252183543717832`", "5.813334587836493`", "4.486381997674506`", "4.484310775238907`", "6.975294063330134`", "3.435510442723592`", "0.`"} }, GridBoxAlignment->{ "Columns" -> {{Center}}, "ColumnsIndexed" -> {}, "Rows" -> {{Baseline}}, "RowsIndexed" -> {}}, GridBoxSpacings->{"Columns" -> { Offset[0.27999999999999997`], { Offset[0.7]}, Offset[0.27999999999999997`]}, "ColumnsIndexed" -> {}, "Rows" -> { Offset[0.2], { Offset[0.4]}, Offset[0.2]}, "RowsIndexed" -> {}}], "\[NoBreak]", ")"}], Function[BoxForm`e$, MatrixForm[BoxForm`e$]]]], "Output", CellChangeTimes->{3.580878638259132*^9, 3.580878763074951*^9, 3.580885026660287*^9}] }, Open ]], Cell[CellGroupData[{ Cell[BoxData[{ RowBox[{"cn1", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"u", "[", RowBox[{"[", "i", "]"}], "]"}], "\[Equal]", "\"\\""}], ",", "6.0", ",", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"u", "[", RowBox[{"[", "i", "]"}], "]"}], "\[Equal]", "\"\\""}], ",", "1.0", ",", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"u", "[", RowBox[{"[", "i", "]"}], "]"}], "\[Equal]", "\"\\""}], ",", "7.0", ",", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"u", "[", RowBox[{"[", "i", "]"}], "]"}], "\[Equal]", "\"\\""}], ",", "8.0", ",", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"u", "[", RowBox[{"[", "i", "]"}], "]"}], "\[Equal]", "\"\\""}], ",", "6.0", ",", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"u", "[", RowBox[{"[", "i", "]"}], "]"}], "\[Equal]", "\"\\""}], ",", "5.0"}], "]"}]}], "]"}]}], "]"}]}], "]"}]}], "]"}]}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "n"}], "}"}]}], "]"}]}], "\[IndentingNewLine]", RowBox[{ RowBox[{"Vn", "=", "0.0"}], ";"}], "\[IndentingNewLine]", RowBox[{"For", "[", RowBox[{ RowBox[{"i", "=", "1"}], ",", RowBox[{"i", "<", "n"}], ",", RowBox[{"i", "++"}], ",", "\[IndentingNewLine]", RowBox[{"For", "[", RowBox[{ RowBox[{"j", "=", RowBox[{"i", "+", "1"}]}], ",", RowBox[{"j", "\[LessEqual]", "n"}], ",", RowBox[{"j", "++"}], ",", RowBox[{"Vn", "=", RowBox[{"Vn", "+", RowBox[{ RowBox[{"cn1", "[", RowBox[{"[", "i", "]"}], "]"}], "*", RowBox[{ RowBox[{"cn1", "[", RowBox[{"[", "j", "]"}], "]"}], "/", RowBox[{"dc1", "[", RowBox[{"[", RowBox[{"i", ",", "j"}], "]"}], "]"}]}]}]}]}]}], "]"}]}], "]"}], "\[IndentingNewLine]", "Vn"}], "Input", CellChangeTimes->{{3.568277663590458*^9, 3.568277712652544*^9}, 3.5682785838808746`*^9, 3.580447125101241*^9, {3.580447338150815*^9, 3.580447473683853*^9}, {3.580447529251151*^9, 3.5804475516215897`*^9}, { 3.580448220971966*^9, 3.580448222141968*^9}, {3.5804483597810097`*^9, 3.5804483678618236`*^9}, {3.5804484008402815`*^9, 3.5804484262371264`*^9}, {3.5804484577023816`*^9, 3.5804484578895817`*^9}, {3.5804485097752733`*^9, 3.5804485333157144`*^9}, 3.58044856532697*^9, {3.580449794250329*^9, 3.5804497945467296`*^9}, { 3.580449861034046*^9, 3.580449943339791*^9}, {3.580450110182084*^9, 3.5804501195421004`*^9}, {3.5804595061521816`*^9, 3.580459540721842*^9}, 3.5804625847395887`*^9, {3.5804626281388645`*^9, 3.580462631758071*^9}, { 3.5804626688549366`*^9, 3.5804627184318237`*^9}, {3.5804763932858744`*^9, 3.5804763978722825`*^9}, 3.5804765357297244`*^9, 3.5804765911254215`*^9, { 3.580476629189489*^9, 3.5804766297510896`*^9}, {3.580476668641958*^9, 3.5804766699055605`*^9}, {3.580477336588331*^9, 3.5804773389439354`*^9}, { 3.58047738137601*^9, 3.580477410969262*^9}, {3.5805364408621254`*^9, 3.580536592182391*^9}, {3.580536630542859*^9, 3.5805366635057163`*^9}, { 3.5806176973440466`*^9, 3.5806178308646812`*^9}, {3.580617914090828*^9, 3.5806179415312757`*^9}, {3.5808068104223537`*^9, 3.5808068280347843`*^9}}], Cell[BoxData[ RowBox[{"{", RowBox[{ "6.`", ",", "6.`", ",", "7.`", ",", "8.`", ",", "8.`", ",", "1.`", ",", "1.`", ",", "1.`", ",", "1.`", ",", "1.`"}], "}"}]], "Output", CellChangeTimes->{3.580878638274732*^9, 3.5808787630905514`*^9, 3.580885026675887*^9}], Cell[BoxData["180.08003596937257`"], "Output", CellChangeTimes->{3.580878638274732*^9, 3.5808787630905514`*^9, 3.580885026675887*^9}] }, Open ]], Cell[CellGroupData[{ Cell[BoxData[{ RowBox[{"un", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"u", "[", RowBox[{"[", "i", "]"}], "]"}], "\[Equal]", "\"\\""}], ",", "\"\\"", ",", RowBox[{"u", "[", RowBox[{"[", "i", "]"}], "]"}]}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "n"}], "}"}]}], "]"}]}], "\[IndentingNewLine]", RowBox[{ RowBox[{"um", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"{", RowBox[{ RowBox[{"un", "[", RowBox[{"[", "i", "]"}], "]"}], ",", RowBox[{"num1", "[", RowBox[{"[", "i", "]"}], "]"}]}], "}"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "n"}], "}"}]}], "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"us", "=", RowBox[{"Sort", "[", "um", "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"num", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"us", "[", RowBox[{"[", RowBox[{"i", ",", "2"}], "]"}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "n"}], "}"}]}], "]"}]}], ";"}]}], "Input", CellChangeTimes->{{3.568277663590458*^9, 3.568277712652544*^9}, 3.5682785838808746`*^9, 3.580447125101241*^9, {3.580447338150815*^9, 3.580447473683853*^9}, {3.580447529251151*^9, 3.5804475516215897`*^9}, { 3.580448220971966*^9, 3.580448222141968*^9}, {3.5804483597810097`*^9, 3.5804483678618236`*^9}, {3.5804484008402815`*^9, 3.5804484262371264`*^9}, {3.5804484577023816`*^9, 3.5804484578895817`*^9}, {3.5804485097752733`*^9, 3.5804485333157144`*^9}, 3.58044856532697*^9, {3.580449794250329*^9, 3.5804497945467296`*^9}, { 3.580449861034046*^9, 3.580449943339791*^9}, {3.580450110182084*^9, 3.5804501195421004`*^9}, {3.5804595061521816`*^9, 3.580459540721842*^9}, 3.5804625847395887`*^9, {3.5804626281388645`*^9, 3.580462631758071*^9}, { 3.5804626688549366`*^9, 3.5804627184318237`*^9}, {3.5804763932858744`*^9, 3.5804763978722825`*^9}, 3.5804765357297244`*^9, 3.5804765911254215`*^9, { 3.580476629189489*^9, 3.5804766297510896`*^9}, {3.580476668641958*^9, 3.5804766699055605`*^9}, {3.580477336588331*^9, 3.5804773389439354`*^9}, { 3.58047738137601*^9, 3.580477410969262*^9}, {3.5805364408621254`*^9, 3.580536592182391*^9}, {3.580536630542859*^9, 3.5805366635057163`*^9}, { 3.5806176973440466`*^9, 3.5806178308646812`*^9}, {3.580617914090828*^9, 3.5806179415312757`*^9}, {3.5808068104223537`*^9, 3.580806823885177*^9}, { 3.580806867565254*^9, 3.580806890325694*^9}}], Cell[BoxData[ RowBox[{"{", RowBox[{"\<\"C\"\>", ",", "\<\"C\"\>", ",", "\<\"N\"\>", ",", "\<\"O\"\>", ",", "\<\"O\"\>", ",", "\<\"Z\"\>", ",", "\<\"Z\"\>", ",", "\<\"Z\"\>", ",", "\<\"Z\"\>", ",", "\<\"Z\"\>"}], "}"}]], "Output", CellChangeTimes->{3.580878638290332*^9, 3.580878763106151*^9, 3.5808850266914873`*^9}] }, Open ]], Cell[BoxData[""], "Input", CellChangeTimes->{{3.568277663590458*^9, 3.568277712652544*^9}, 3.5682785838808746`*^9, 3.580447125101241*^9, {3.580447338150815*^9, 3.580447473683853*^9}, {3.580447529251151*^9, 3.5804475516215897`*^9}, { 3.580448220971966*^9, 3.580448222141968*^9}, {3.5804483597810097`*^9, 3.5804483678618236`*^9}, {3.5804484008402815`*^9, 3.5804484262371264`*^9}, {3.5804484577023816`*^9, 3.5804484578895817`*^9}, {3.5804485097752733`*^9, 3.5804485333157144`*^9}, 3.58044856532697*^9, {3.580449794250329*^9, 3.5804497945467296`*^9}, { 3.580449861034046*^9, 3.580449943339791*^9}, {3.580450110182084*^9, 3.5804501195421004`*^9}, {3.5804595061521816`*^9, 3.580459540721842*^9}, 3.5804625847395887`*^9, {3.5804626281388645`*^9, 3.580462631758071*^9}, { 3.5804626688549366`*^9, 3.5804627184318237`*^9}, {3.5804763932858744`*^9, 3.5804763978722825`*^9}, 3.5804765357297244`*^9, 3.5804765911254215`*^9, { 3.580476629189489*^9, 3.5804766297510896`*^9}, {3.580476668641958*^9, 3.5804766699055605`*^9}, {3.580477336588331*^9, 3.5804773389439354`*^9}, { 3.58047738137601*^9, 3.580477410969262*^9}, {3.5805364408621254`*^9, 3.580536592182391*^9}, {3.580536630542859*^9, 3.5805366635057163`*^9}, { 3.5806176973440466`*^9, 3.5806178308646812`*^9}, {3.580617914090828*^9, 3.5806179415312757`*^9}, {3.5808068104223537`*^9, 3.580806823885177*^9}, 3.580806867565254*^9, 3.5808069300277634`*^9}], Cell[CellGroupData[{ Cell[BoxData[{ RowBox[{ RowBox[{"For", "[", RowBox[{ RowBox[{"i", "=", "1"}], ",", RowBox[{"i", "<", RowBox[{"n", "+", "1"}]}], ",", RowBox[{"i", "++"}], ",", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"us", "[", RowBox[{"[", RowBox[{"i", ",", "1"}], "]"}], "]"}], "\[Equal]", "\"\\""}], ",", RowBox[{ RowBox[{"us", "[", RowBox[{"[", RowBox[{"i", ",", "1"}], "]"}], "]"}], "=", "\"\\""}]}], "]"}]}], "]"}], ";"}], "\[IndentingNewLine]", RowBox[{"u1", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"us", "[", RowBox[{"[", RowBox[{"i", ",", "1"}], "]"}], "]"}], "\[Equal]", "\"\\""}], ",", "0.255", ",", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"us", "[", RowBox[{"[", RowBox[{"i", ",", "1"}], "]"}], "]"}], "\[Equal]", "\"\\""}], ",", "0.12", ",", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"us", "[", RowBox[{"[", RowBox[{"i", ",", "1"}], "]"}], "]"}], "\[Equal]", "\"\\""}], ",", "0.24", ",", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"us", "[", RowBox[{"[", RowBox[{"i", ",", "1"}], "]"}], "]"}], "\[Equal]", "\"\\""}], ",", "0.178", ",", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"us", "[", RowBox[{"[", RowBox[{"i", ",", "1"}], "]"}], "]"}], "\[Equal]", "\"\\""}], ",", "0.5", ",", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"us", "[", RowBox[{"[", RowBox[{"i", ",", "1"}], "]"}], "]"}], "\[Equal]", "\"\\""}], ",", "0.5"}], "]"}]}], "]"}]}], "]"}]}], "]"}]}], "]"}]}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "n"}], "}"}]}], "]"}]}], "\[IndentingNewLine]", RowBox[{"u2", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"us", "[", RowBox[{"[", RowBox[{"i", ",", "1"}], "]"}], "]"}], "\[Equal]", "\"\\""}], ",", RowBox[{"(*", "0.25618", "*)"}], "0.2674", ",", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"us", "[", RowBox[{"[", RowBox[{"i", ",", "1"}], "]"}], "]"}], "\[Equal]", "\"\\""}], ",", "0.6", ",", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"us", "[", RowBox[{"[", RowBox[{"i", ",", "1"}], "]"}], "]"}], "\[Equal]", "\"\\""}], ",", "0.2126", ",", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"us", "[", RowBox[{"[", RowBox[{"i", ",", "1"}], "]"}], "]"}], "\[Equal]", "\"\\""}], ",", "0.1786", ",", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"us", "[", RowBox[{"[", RowBox[{"i", ",", "1"}], "]"}], "]"}], "\[Equal]", "\"\\""}], ",", "0.5244", ",", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"us", "[", RowBox[{"[", RowBox[{"i", ",", "1"}], "]"}], "]"}], "\[Equal]", "\"\\""}], ",", "0.5785"}], "]"}]}], "]"}]}], "]"}]}], "]"}]}], "]"}]}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "n"}], "}"}]}], "]"}]}], "\[IndentingNewLine]", RowBox[{"u", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"us", "[", RowBox[{"[", RowBox[{"i", ",", "1"}], "]"}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "n"}], "}"}]}], "]"}]}]}], "Input", CellChangeTimes->{{3.568277663590458*^9, 3.568277712652544*^9}, 3.5682785838808746`*^9, 3.580447125101241*^9, {3.580447338150815*^9, 3.580447473683853*^9}, {3.580447529251151*^9, 3.5804475516215897`*^9}, { 3.580448220971966*^9, 3.580448222141968*^9}, {3.5804483597810097`*^9, 3.5804483678618236`*^9}, {3.5804484008402815`*^9, 3.5804484262371264`*^9}, {3.5804484577023816`*^9, 3.5804484578895817`*^9}, {3.5804485097752733`*^9, 3.5804485333157144`*^9}, 3.58044856532697*^9, {3.580449794250329*^9, 3.5804497945467296`*^9}, { 3.580449861034046*^9, 3.580449943339791*^9}, {3.580450110182084*^9, 3.5804501195421004`*^9}, {3.5804595061521816`*^9, 3.580459540721842*^9}, 3.5804625847395887`*^9, {3.5804626281388645`*^9, 3.580462631758071*^9}, { 3.5804626688549366`*^9, 3.5804627184318237`*^9}, {3.5804763932858744`*^9, 3.5804763978722825`*^9}, 3.5804765357297244`*^9, 3.5804765911254215`*^9, { 3.580476629189489*^9, 3.5804766297510896`*^9}, {3.580476668641958*^9, 3.5804766699055605`*^9}, {3.580477336588331*^9, 3.5804773389439354`*^9}, { 3.58047738137601*^9, 3.580477410969262*^9}, {3.5805364408621254`*^9, 3.580536592182391*^9}, {3.580536630542859*^9, 3.5805366635057163`*^9}, { 3.5806176973440466`*^9, 3.5806178308646812`*^9}, {3.580617914090828*^9, 3.5806179415312757`*^9}, {3.5808068104223537`*^9, 3.580806823885177*^9}, 3.580806867565254*^9, 3.5808069300277634`*^9, {3.58080719412479*^9, 3.580807214436026*^9}}], Cell[BoxData[ RowBox[{"{", RowBox[{ "0.255`", ",", "0.255`", ",", "0.24`", ",", "0.178`", ",", "0.178`", ",", "0.12`", ",", "0.12`", ",", "0.12`", ",", "0.12`", ",", "0.12`"}], "}"}]], "Output", CellChangeTimes->{3.580878638305932*^9, 3.5808787631217513`*^9, 3.5808850267070875`*^9}], Cell[BoxData[ RowBox[{"{", RowBox[{ "0.2674`", ",", "0.2674`", ",", "0.2126`", ",", "0.1786`", ",", "0.1786`", ",", "0.6`", ",", "0.6`", ",", "0.6`", ",", "0.6`", ",", "0.6`"}], "}"}]], "Output", CellChangeTimes->{3.580878638305932*^9, 3.5808787631217513`*^9, 3.5808850267070875`*^9}], Cell[BoxData[ RowBox[{"{", RowBox[{"\<\"C\"\>", ",", "\<\"C\"\>", ",", "\<\"N\"\>", ",", "\<\"O\"\>", ",", "\<\"O\"\>", ",", "\<\"H\"\>", ",", "\<\"H\"\>", ",", "\<\"H\"\>", ",", "\<\"H\"\>", ",", "\<\"H\"\>"}], "}"}]], "Output", CellChangeTimes->{3.580878638305932*^9, 3.5808787631217513`*^9, 3.5808850267226877`*^9}] }, Open ]], Cell[BoxData[""], "Input", CellChangeTimes->{{3.568277663590458*^9, 3.568277712652544*^9}, 3.5682785838808746`*^9, 3.580447125101241*^9, {3.580447338150815*^9, 3.580447473683853*^9}, {3.580447529251151*^9, 3.5804475516215897`*^9}, { 3.580448220971966*^9, 3.580448222141968*^9}, {3.5804483597810097`*^9, 3.5804483678618236`*^9}, {3.5804484008402815`*^9, 3.5804484262371264`*^9}, {3.5804484577023816`*^9, 3.5804484578895817`*^9}, {3.5804485097752733`*^9, 3.5804485333157144`*^9}, 3.58044856532697*^9, {3.580449794250329*^9, 3.5804497945467296`*^9}, { 3.580449861034046*^9, 3.580449943339791*^9}, {3.580450110182084*^9, 3.5804501195421004`*^9}, {3.5804595061521816`*^9, 3.580459540721842*^9}, 3.5804625847395887`*^9, {3.5804626281388645`*^9, 3.580462631758071*^9}, { 3.5804626688549366`*^9, 3.5804627184318237`*^9}, {3.5804763932858744`*^9, 3.5804763978722825`*^9}, 3.5804765357297244`*^9, 3.5804765911254215`*^9, { 3.580476629189489*^9, 3.5804766297510896`*^9}, {3.580476668641958*^9, 3.5804766699055605`*^9}, {3.580477336588331*^9, 3.5804773389439354`*^9}, { 3.58047738137601*^9, 3.580477410969262*^9}, {3.5805364408621254`*^9, 3.580536592182391*^9}, {3.580536630542859*^9, 3.5805366635057163`*^9}, { 3.5806176973440466`*^9, 3.5806178308646812`*^9}, {3.580617914090828*^9, 3.5806179415312757`*^9}, {3.5808068104223537`*^9, 3.580806823885177*^9}, 3.580806867565254*^9, 3.5808069300277634`*^9}], Cell[CellGroupData[{ Cell[BoxData[ RowBox[{"cn", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"u", "[", RowBox[{"[", "i", "]"}], "]"}], "\[Equal]", "\"\\""}], ",", "6.0", ",", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"u", "[", RowBox[{"[", "i", "]"}], "]"}], "\[Equal]", "\"\\""}], ",", "1.0", ",", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"u", "[", RowBox[{"[", "i", "]"}], "]"}], "\[Equal]", "\"\\""}], ",", "7.0", ",", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"u", "[", RowBox[{"[", "i", "]"}], "]"}], "\[Equal]", "\"\\""}], ",", "8.0", ",", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"u", "[", RowBox[{"[", "i", "]"}], "]"}], "\[Equal]", "\"\\""}], ",", "6.0", ",", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"u", "[", RowBox[{"[", "i", "]"}], "]"}], "\[Equal]", "\"\\""}], ",", "5.0"}], "]"}]}], "]"}]}], "]"}]}], "]"}]}], "]"}]}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "n"}], "}"}]}], "]"}]}]], "Input", CellChangeTimes->{{3.568277663590458*^9, 3.568277712652544*^9}, 3.5682785838808746`*^9, 3.580447125101241*^9, {3.580447338150815*^9, 3.580447473683853*^9}, {3.580447529251151*^9, 3.5804475516215897`*^9}, { 3.580448220971966*^9, 3.580448222141968*^9}, {3.5804483597810097`*^9, 3.5804483678618236`*^9}, {3.5804484008402815`*^9, 3.5804484262371264`*^9}, {3.5804484577023816`*^9, 3.5804484578895817`*^9}, {3.5804485097752733`*^9, 3.5804485333157144`*^9}, 3.58044856532697*^9, {3.580449794250329*^9, 3.5804497945467296`*^9}, { 3.580449861034046*^9, 3.580449943339791*^9}, {3.580450110182084*^9, 3.5804501195421004`*^9}, {3.5804595061521816`*^9, 3.580459540721842*^9}, 3.5804625847395887`*^9, {3.5804626281388645`*^9, 3.580462631758071*^9}, { 3.5804626688549366`*^9, 3.5804627184318237`*^9}, {3.5804763932858744`*^9, 3.5804763978722825`*^9}, 3.5804765357297244`*^9, 3.5804765911254215`*^9, { 3.580476629189489*^9, 3.5804766297510896`*^9}, {3.580476668641958*^9, 3.5804766699055605`*^9}, {3.580477336588331*^9, 3.5804773389439354`*^9}, { 3.58047738137601*^9, 3.580477410969262*^9}, {3.5805364408621254`*^9, 3.580536592182391*^9}, {3.580536630542859*^9, 3.5805366635057163`*^9}}], Cell[BoxData[ RowBox[{"{", RowBox[{ "6.`", ",", "6.`", ",", "7.`", ",", "8.`", ",", "8.`", ",", "1.`", ",", "1.`", ",", "1.`", ",", "1.`", ",", "1.`"}], "}"}]], "Output", CellChangeTimes->{3.5808786383215322`*^9, 3.5808787631373515`*^9, 3.5808850267226877`*^9}] }, Open ]], Cell[CellGroupData[{ Cell[BoxData[{ RowBox[{ RowBox[{"bc", "=", "0"}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"For", "[", RowBox[{ RowBox[{"i", "=", "1"}], ",", " ", RowBox[{"i", "<", RowBox[{"n", "+", "1"}]}], ",", RowBox[{"i", "++"}], ",", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"u", "[", RowBox[{"[", "i", "]"}], "]"}], "\[NotEqual]", "\"\\""}], ",", " ", RowBox[{"bc", "=", RowBox[{"bc", "+", "1"}]}]}], "]"}]}], "]"}], ";"}], "\[IndentingNewLine]", "bc", "\[IndentingNewLine]", RowBox[{"bh", "=", RowBox[{"n", "-", "bc"}]}], "\[IndentingNewLine]", RowBox[{ RowBox[{"t", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"t1", "[", RowBox[{"[", RowBox[{"num", "[", RowBox[{"[", "i", "]"}], "]"}], "]"}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "n"}], "}"}]}], "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"DeleteFile", "[", " ", "\"\\"", "]"}], ";"}], "\[IndentingNewLine]", RowBox[{"For", "[", RowBox[{ RowBox[{"i", "=", "1"}], ",", RowBox[{"i", "<", RowBox[{"n", "+", "1"}]}], ",", RowBox[{"i", "++"}], ",", "\[IndentingNewLine]", RowBox[{ RowBox[{"{", RowBox[{ RowBox[{"u", "[", RowBox[{"[", "i", "]"}], "]"}], ",", RowBox[{"0.529177", "*", RowBox[{"Extract", "[", RowBox[{"t", ",", RowBox[{"{", "i", "}"}]}], "]"}]}]}], "}"}], ">>>", " ", "\"\\""}]}], "]"}], "\[IndentingNewLine]"}], "Input", CellChangeTimes->{{3.568277663590458*^9, 3.568277712652544*^9}, 3.5682785838808746`*^9, 3.580447125101241*^9, {3.580447338150815*^9, 3.580447473683853*^9}, {3.580447529251151*^9, 3.5804475516215897`*^9}, { 3.580448220971966*^9, 3.580448222141968*^9}, {3.5804483597810097`*^9, 3.5804483678618236`*^9}, {3.5804484008402815`*^9, 3.5804484262371264`*^9}, {3.5804484577023816`*^9, 3.5804484578895817`*^9}, {3.5804485097752733`*^9, 3.5804485333157144`*^9}, 3.58044856532697*^9, {3.580449794250329*^9, 3.5804497945467296`*^9}, { 3.580449861034046*^9, 3.580449943339791*^9}, {3.580450110182084*^9, 3.5804501195421004`*^9}, {3.5804595061521816`*^9, 3.580459540721842*^9}, 3.5804625847395887`*^9, {3.5804626281388645`*^9, 3.580462631758071*^9}, { 3.5804626688549366`*^9, 3.5804627184318237`*^9}, {3.5804763932858744`*^9, 3.5804763978722825`*^9}, 3.5804765357297244`*^9, 3.5804765911254215`*^9, { 3.580476629189489*^9, 3.5804766297510896`*^9}, {3.580476668641958*^9, 3.5804766699055605`*^9}, {3.580477336588331*^9, 3.5804773389439354`*^9}, { 3.58047738137601*^9, 3.580477410969262*^9}, {3.5805364408621254`*^9, 3.580536592182391*^9}, {3.580536630542859*^9, 3.5805366635057163`*^9}, { 3.5805366947057714`*^9, 3.5805366990893793`*^9}}], Cell[BoxData["5"], "Output", CellChangeTimes->{3.5808786383371325`*^9, 3.5808787631529512`*^9, 3.5808850267382874`*^9}], Cell[BoxData["5"], "Output", CellChangeTimes->{3.5808786383371325`*^9, 3.5808787631529512`*^9, 3.580885026753887*^9}] }, Open ]], Cell[BoxData[{ RowBox[{ RowBox[{"Plot1", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"Graphics3D", "[", RowBox[{"{", RowBox[{"Sphere", "[", RowBox[{ RowBox[{"{", RowBox[{"t", "[", RowBox[{"[", "i", "]"}], "]"}], "}"}], ",", RowBox[{"u1", "[", RowBox[{"[", "i", "]"}], "]"}]}], "]"}], "}"}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "n"}], "}"}]}], "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"Plot1o", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"Graphics3D", "[", RowBox[{"{", RowBox[{ RowBox[{"Opacity", "[", "0.8", "]"}], ",", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"u", "[", RowBox[{"[", "i", "]"}], "]"}], "\[Equal]", "\"\\""}], ",", RowBox[{"Lighter", "[", RowBox[{"Blue", ",", "0.6"}], "]"}], ",", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"u", "[", RowBox[{"[", "i", "]"}], "]"}], "\[Equal]", "\"\\""}], ",", RowBox[{"Lighter", "[", "White", "]"}], ",", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"u", "[", RowBox[{"[", "i", "]"}], "]"}], "\[Equal]", "\"\\""}], ",", RowBox[{"Lighter", "[", RowBox[{"Red", ",", "0.6"}], "]"}], ",", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"u", "[", RowBox[{"[", "i", "]"}], "]"}], "\[Equal]", "\"\\""}], ",", RowBox[{"Lighter", "[", "Green", "]"}], ",", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"u", "[", RowBox[{"[", "i", "]"}], "]"}], "\[Equal]", "\"\\""}], ",", RowBox[{"Lighter", "[", "Orange", "]"}], ",", RowBox[{"Darker", "[", "Brown", "]"}]}], "]"}]}], "]"}]}], "]"}]}], "]"}]}], "]"}], ",", RowBox[{"Sphere", "[", RowBox[{ RowBox[{"{", RowBox[{"t", "[", RowBox[{"[", "i", "]"}], "]"}], "}"}], ",", RowBox[{"u1", "[", RowBox[{"[", "i", "]"}], "]"}]}], "]"}]}], "}"}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "n"}], "}"}]}], "]"}]}], ";"}]}], "Input", CellChangeTimes->{{3.5679440895764875`*^9, 3.5679441000441055`*^9}, { 3.5679441319773617`*^9, 3.5679441523041973`*^9}, {3.567944240210352*^9, 3.5679442813476243`*^9}, {3.567944323966899*^9, 3.567944345931738*^9}, { 3.567944397567828*^9, 3.567944456941533*^9}, {3.567944491557994*^9, 3.5679445468444905`*^9}, {3.5679446505690727`*^9, 3.567944683875131*^9}, { 3.567944736244423*^9, 3.5679448177233667`*^9}, {3.567945549707852*^9, 3.5679455499730525`*^9}, {3.5679456039959474`*^9, 3.567945606195551*^9}, { 3.567945704460124*^9, 3.5679457164877453`*^9}, {3.5679457857362666`*^9, 3.5679458050023003`*^9}, {3.567946353670864*^9, 3.5679464127169676`*^9}, { 3.5679466013368993`*^9, 3.5679466311173515`*^9}, {3.5679467590999765`*^9, 3.567946915739851*^9}, {3.5679469466123056`*^9, 3.567946946815106*^9}, { 3.5679471385082426`*^9, 3.5679471497870626`*^9}, {3.5679483907224417`*^9, 3.5679484036080647`*^9}, {3.567948441937332*^9, 3.5679484421869326`*^9}, { 3.567948496740228*^9, 3.56794849772303*^9}, {3.567948847912445*^9, 3.5679488949933276`*^9}, {3.568011728877214*^9, 3.5680117308213253`*^9}, { 3.568011766325356*^9, 3.568011773436763*^9}, {3.5681173314452896`*^9, 3.5681173370612993`*^9}, {3.568117919800323*^9, 3.5681179678952074`*^9}, { 3.56811809459863*^9, 3.568118105409449*^9}, {3.5681181818963833`*^9, 3.5681182389144835`*^9}, {3.568118274888147*^9, 3.5681182883977704`*^9}, { 3.568118518513775*^9, 3.56811852739019*^9}, {3.5681188250543127`*^9, 3.568118862634779*^9}, {3.568118972396572*^9, 3.5681189862493963`*^9}, { 3.568119020694257*^9, 3.568119047136303*^9}, {3.5681190903015785`*^9, 3.568119136930061*^9}, {3.5681191671005135`*^9, 3.568119202808976*^9}, { 3.5681194788046613`*^9, 3.568119487603077*^9}, {3.5681195353235607`*^9, 3.5681195410331707`*^9}, 3.56811959201406*^9, {3.5681196426985493`*^9, 3.568119659702579*^9}, {3.568119726813897*^9, 3.56811974027672*^9}, { 3.5682659184078283`*^9, 3.5682659267694435`*^9}, {3.568265972477524*^9, 3.568266002725977*^9}, 3.568277802649102*^9, {3.5804449976745625`*^9, 3.580445016550596*^9}, {3.5804471386732645`*^9, 3.580447144570075*^9}, { 3.5804597731466503`*^9, 3.580459773926652*^9}, {3.580459890942457*^9, 3.5804599070572853`*^9}, {3.5804612382856236`*^9, 3.5804612398300266`*^9}, {3.580461274914488*^9, 3.580461275585289*^9}, { 3.5804613451302114`*^9, 3.580461345504612*^9}, {3.580465262094291*^9, 3.5804652627026925`*^9}, {3.580465328893608*^9, 3.5804653540408525`*^9}, { 3.5808064159132605`*^9, 3.5808064743977633`*^9}, {3.580806553661503*^9, 3.5808065696047306`*^9}, {3.5808066168884134`*^9, 3.5808066176216145`*^9}}], Cell[CellGroupData[{ Cell[BoxData[{ RowBox[{ RowBox[{"Plot2", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"Graphics3D", "[", RowBox[{"Text", "[", RowBox[{"i", ",", RowBox[{"{", RowBox[{ RowBox[{ RowBox[{"t", "[", RowBox[{"[", RowBox[{"i", ",", "1"}], "]"}], "]"}], "-", "0.5"}], ",", RowBox[{"t", "[", RowBox[{"[", RowBox[{"i", ",", "2"}], "]"}], "]"}], ",", RowBox[{"t", "[", RowBox[{"[", RowBox[{"i", ",", "3"}], "]"}], "]"}]}], "}"}], " ", ",", RowBox[{"{", RowBox[{"1", ",", "0"}], "}"}]}], "]"}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "n"}], "}"}]}], "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"Show", "[", RowBox[{"Plot1o", ",", "Plot2", ",", RowBox[{"{", RowBox[{ RowBox[{"AspectRatio", "\[Rule]", "Automatic"}], ",", RowBox[{"SphericalRegion", "->", "True"}]}], "}"}]}], "]"}], "\[IndentingNewLine]", "\[IndentingNewLine]", StyleBox[ RowBox[{"(*", RowBox[{"Distance", " ", "Matrix", " ", "Bohr"}], "*)"}], "Text"]}], "\[IndentingNewLine]", RowBox[{ RowBox[{"dc", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"Norm", "[", RowBox[{ RowBox[{"t", "[", RowBox[{"[", "i", "]"}], "]"}], "-", RowBox[{"t", "[", RowBox[{"[", "j", "]"}], "]"}]}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "n"}], "}"}], ",", RowBox[{"{", RowBox[{"j", ",", "1", ",", "n"}], "}"}]}], "]"}]}], ";"}]}], "Input", CellChangeTimes->{{3.5679440895764875`*^9, 3.5679441000441055`*^9}, { 3.5679441319773617`*^9, 3.5679441523041973`*^9}, {3.567944240210352*^9, 3.5679442813476243`*^9}, {3.567944323966899*^9, 3.567944345931738*^9}, { 3.567944397567828*^9, 3.567944456941533*^9}, {3.567944491557994*^9, 3.5679445468444905`*^9}, {3.5679446505690727`*^9, 3.567944683875131*^9}, { 3.567944736244423*^9, 3.5679448177233667`*^9}, {3.567945549707852*^9, 3.5679455499730525`*^9}, {3.5679456039959474`*^9, 3.567945606195551*^9}, { 3.567945704460124*^9, 3.5679457164877453`*^9}, {3.5679457857362666`*^9, 3.5679458050023003`*^9}, {3.567946353670864*^9, 3.5679464127169676`*^9}, { 3.5679466013368993`*^9, 3.5679466311173515`*^9}, {3.5679467590999765`*^9, 3.567946915739851*^9}, {3.5679469466123056`*^9, 3.567946946815106*^9}, { 3.5679471385082426`*^9, 3.5679471497870626`*^9}, {3.5679483907224417`*^9, 3.5679484036080647`*^9}, {3.567948441937332*^9, 3.5679484421869326`*^9}, { 3.567948496740228*^9, 3.56794849772303*^9}, {3.567948847912445*^9, 3.5679488949933276`*^9}, {3.568011728877214*^9, 3.5680117308213253`*^9}, { 3.568011766325356*^9, 3.568011773436763*^9}, {3.5681173314452896`*^9, 3.5681173370612993`*^9}, {3.568117919800323*^9, 3.5681179678952074`*^9}, { 3.56811809459863*^9, 3.568118105409449*^9}, {3.5681181818963833`*^9, 3.5681182389144835`*^9}, {3.568118274888147*^9, 3.5681182883977704`*^9}, { 3.568118518513775*^9, 3.56811852739019*^9}, {3.5681188250543127`*^9, 3.568118862634779*^9}, {3.568118972396572*^9, 3.5681189862493963`*^9}, { 3.568119020694257*^9, 3.568119047136303*^9}, {3.5681190903015785`*^9, 3.568119136930061*^9}, {3.5681191671005135`*^9, 3.568119202808976*^9}, { 3.5681194788046613`*^9, 3.568119487603077*^9}, {3.5681195353235607`*^9, 3.5681195410331707`*^9}, 3.56811959201406*^9, {3.5681196426985493`*^9, 3.568119659702579*^9}, {3.568119726813897*^9, 3.56811974027672*^9}, { 3.5681199008322024`*^9, 3.568119920691037*^9}, {3.5681199536070952`*^9, 3.568119958521104*^9}, {3.568120000641178*^9, 3.568120067206495*^9}, { 3.5681211528280015`*^9, 3.5681211643408213`*^9}, 3.5681213201694956`*^9, { 3.568121503313817*^9, 3.568121508961027*^9}, {3.568266015439999*^9, 3.5682660461096525`*^9}, 3.568277806081108*^9, {3.5804471990141706`*^9, 3.5804472170010023`*^9}, {3.5804476007616763`*^9, 3.5804476229917154`*^9}, {3.5808064787189713`*^9, 3.580806487142986*^9}}], Cell[BoxData[ Graphics3DBox[{ {RGBColor[0.4, 0.2666666666666667, 0.13333333333333336`], Opacity[0.8], SphereBox[{{-0.8821070892659999, -0.774562782606, -0.384005551282}}, 0.255]}, {RGBColor[0.4, 0.2666666666666667, 0.13333333333333336`], Opacity[0.8], SphereBox[{{1.553566421312, 0.708006632886, -0.425407558216}}, 0.255]}, {RGBColor[0.6, 0.6, 1.], Opacity[0.8], SphereBox[{{-2.6152296059199998`, 0.37684726919399997`, 1.3636716350240001`}}, 0.24]}, {RGBColor[1., 0.6, 0.6], Opacity[0.8], SphereBox[{{3.4526238883, -0.0221266127614, -1.9264811706999998`}}, 0.178]}, {RGBColor[1., 0.6, 0.6], Opacity[0.8], SphereBox[{{1.7886955788619998`, 2.5540213807799996`, 0.896743017136}}, 0.178]}, {RGBColor[1, 1, 1], Opacity[0.8], SphereBox[{{-4.261634486159999, -0.625289546414, 1.391662256536}}, 0.12]}, {RGBColor[1, 1, 1], Opacity[0.8], SphereBox[{{-1.8381610466379998`, 0.383251550608, 3.12753432452}}, 0.12]}, {RGBColor[1, 1, 1], Opacity[0.8], SphereBox[{{5.0214933107599995`, 0.9328424529139999, -1.9531452045599997`}}, 0.12]}, {RGBColor[1, 1, 1], Opacity[0.8], SphereBox[{{-1.729991240672, -0.781785315378, -2.3086782541999997`}}, 0.12]}, {RGBColor[1, 1, 1], Opacity[0.8], SphereBox[{{-0.489242502496, -2.7511953916199996`, 0.21811784409799997`}}, 0.12]}, Text3DBox[ "1", {-1.382107089266, -0.774562782606, -0.384005551282}, {1, 0}], Text3DBox["2", {1.053566421312, 0.708006632886, -0.425407558216}, {1, 0}], Text3DBox["3", {-3.1152296059199998`, 0.37684726919399997`, 1.3636716350240001`}, {1, 0}], Text3DBox["4", {2.9526238883, -0.0221266127614, -1.9264811706999998`}, {1, 0}], Text3DBox["5", {1.2886955788619998`, 2.5540213807799996`, 0.896743017136}, {1, 0}], Text3DBox["6", {-4.761634486159999, -0.625289546414, 1.391662256536}, {1, 0}], Text3DBox["7", {-2.3381610466379996`, 0.383251550608, 3.12753432452}, {1, 0}], Text3DBox["8", {4.5214933107599995`, 0.9328424529139999, -1.9531452045599997`}, {1, 0}], Text3DBox[ "9", {-2.2299912406719997`, -0.781785315378, -2.3086782541999997`}, {1, 0}], Text3DBox["10", {-0.989242502496, -2.7511953916199996`, 0.21811784409799997`}, {1, 0}]}, AspectRatio->Automatic, SphericalRegion->True]], "Output", CellChangeTimes->{3.580878638368332*^9, 3.5808787631841516`*^9, 3.5808850267694874`*^9}] }, Open ]], Cell[BoxData[{ RowBox[{ RowBox[{"x", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"t", "[", RowBox[{"[", RowBox[{"i", ",", "1"}], "]"}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "n"}], "}"}]}], "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"y", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"t", "[", RowBox[{"[", RowBox[{"i", ",", "2"}], "]"}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "n"}], "}"}]}], "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"z", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"t", "[", RowBox[{"[", RowBox[{"i", ",", "3"}], "]"}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "n"}], "}"}]}], "]"}]}], ";"}]}], "Input", CellChangeTimes->{{3.5678630319943895`*^9, 3.5678630956269007`*^9}, { 3.5678632280087337`*^9, 3.567863228336334*^9}, {3.5678632621727934`*^9, 3.5678633509213495`*^9}, {3.5678644293824434`*^9, 3.567864451908883*^9}, { 3.567864923404111*^9, 3.56786494544695*^9}, {3.5678650143210707`*^9, 3.5678650845367947`*^9}, {3.567869231084096*^9, 3.567869278118179*^9}, { 3.5682778102931156`*^9, 3.5682778156907253`*^9}}], Cell[CellGroupData[{ Cell[BoxData[ RowBox[{ StyleBox[ RowBox[{"(*", " ", RowBox[{"Distance", " ", "matrix", " ", "Bohr"}], " ", "*)"}], "Text"], "\[IndentingNewLine]", RowBox[{ RowBox[{ RowBox[{"Dij", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"If", "[", RowBox[{ RowBox[{"(", RowBox[{ RowBox[{ RowBox[{"dc", "[", RowBox[{"[", RowBox[{"i", ",", "j"}], "]"}], "]"}], "<", "3.0"}], "||", RowBox[{"(", RowBox[{ RowBox[{ RowBox[{"u", "[", RowBox[{"[", "i", "]"}], "]"}], "\[Equal]", "\"\\""}], " ", "&&", " ", RowBox[{ RowBox[{"dc", "[", RowBox[{"[", RowBox[{"i", ",", "j"}], "]"}], "]"}], "<", "3.24"}]}], ")"}]}], ")"}], ",", RowBox[{"dc", "[", RowBox[{"[", RowBox[{"i", ",", "j"}], "]"}], "]"}], ",", "0"}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "n"}], "}"}], ",", RowBox[{"{", RowBox[{"j", ",", "1", ",", "n"}], "}"}]}], "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{"MatrixForm", "[", RowBox[{"Prepend", "[", RowBox[{"Dij", ",", "num1"}], "]"}], "]"}]}]}]], "Input", CellChangeTimes->{{3.567863535157673*^9, 3.5678635412104836`*^9}, { 3.5678638182825704`*^9, 3.567863827283786*^9}, {3.5679503910983553`*^9, 3.5679504266352177`*^9}, {3.5679504653700857`*^9, 3.5679505048069553`*^9}, 3.567950534915008*^9, {3.567951107623214*^9, 3.567951136046464*^9}, 3.567951302545556*^9, {3.5679562986474605`*^9, 3.567956305355472*^9}, { 3.5679563590975666`*^9, 3.567956370688387*^9}, {3.567956414930065*^9, 3.567956430467692*^9}, {3.567956484740187*^9, 3.567956500667815*^9}, { 3.5679565456270943`*^9, 3.5679565868267665`*^9}, {3.5679569267045636`*^9, 3.5679569448941956`*^9}, {3.567956976562251*^9, 3.567957000711094*^9}, { 3.5679570348595533`*^9, 3.5679570632672033`*^9}, {3.5679573263928657`*^9, 3.5679573286548696`*^9}, {3.5679573611029263`*^9, 3.5679573637393312`*^9}, {3.5679592820903006`*^9, 3.567959317127962*^9}, { 3.567959397655304*^9, 3.5679594004945087`*^9}, {3.5679594704762316`*^9, 3.5679594724574347`*^9}, {3.567959655898157*^9, 3.567959673073787*^9}, 3.5681143121223865`*^9, 3.568121866388855*^9, 3.568220668221574*^9, { 3.568220718968463*^9, 3.568220723742071*^9}, {3.568220862051914*^9, 3.5682208641111183`*^9}, {3.568220906761593*^9, 3.5682209083527956`*^9}, { 3.5682209451844606`*^9, 3.5682209651680956`*^9}, {3.568221147782016*^9, 3.5682211695908546`*^9}, {3.568221237279373*^9, 3.568221253612602*^9}, { 3.568221305420293*^9, 3.568221306247094*^9}, {3.5682215161142635`*^9, 3.568221546206716*^9}, 3.56822158247678*^9, {3.568277819185131*^9, 3.5682778284359474`*^9}, {3.568286391407484*^9, 3.568286398053096*^9}, { 3.5683070136254387`*^9, 3.5683070186174474`*^9}, 3.5804476741754055`*^9}], Cell[BoxData[ TagBox[ RowBox[{"(", "\[NoBreak]", GridBox[{ {"1", "2", "3", "4", "5", "6", "7", "8", "9", "10"}, {"0.`", "2.8517067955983504`", "2.7173211647969824`", "0", "0", "0", "0", "0", "2.1031701577720225`", "2.10332394980407`"}, {"2.8517067955983504`", "0.`", "0", "2.528386008784705`", "2.2827917807097395`", "0", "0", "0", "0", "0"}, {"2.7173211647969824`", "0", "0.`", "0", "0", "1.9276178827162966`", "1.9274563932917121`", "0", "0", "0"}, {"0", "2.528386008784705`", "0", "0.`", "0", "0", "0", "1.836852784473651`", "0", "0"}, {"0", "2.2827917807097395`", "0", "0", "0.`", "0", "0", "0", "0", "0"}, {"0", "0", "1.9276178827162966`", "0", "0", "0.`", "0", "0", "0", "0"}, {"0", "0", "1.9274563932917121`", "0", "0", "0", "0.`", "0", "0", "0"}, {"0", "0", "0", "1.836852784473651`", "0", "0", "0", "0.`", "0", "0"}, {"2.1031701577720225`", "0", "0", "0", "0", "0", "0", "0", "0.`", "0"}, {"2.10332394980407`", "0", "0", "0", "0", "0", "0", "0", "0", "0.`"} }, GridBoxAlignment->{ "Columns" -> {{Center}}, "ColumnsIndexed" -> {}, "Rows" -> {{Baseline}}, "RowsIndexed" -> {}}, GridBoxSpacings->{"Columns" -> { Offset[0.27999999999999997`], { Offset[0.7]}, Offset[0.27999999999999997`]}, "ColumnsIndexed" -> {}, "Rows" -> { Offset[0.2], { Offset[0.4]}, Offset[0.2]}, "RowsIndexed" -> {}}], "\[NoBreak]", ")"}], Function[BoxForm`e$, MatrixForm[BoxForm`e$]]]], "Output", CellChangeTimes->{3.580878638383932*^9, 3.5808787631841516`*^9, 3.5808850267850876`*^9}] }, Open ]], Cell[CellGroupData[{ Cell[BoxData[{ RowBox[{"For", "[", RowBox[{ RowBox[{"i", "=", "1"}], " ", ",", RowBox[{"i", "<", RowBox[{"n", "+", "1"}]}], ",", RowBox[{"i", "++"}], ",", "\[IndentingNewLine]", RowBox[{"For", "[", RowBox[{ RowBox[{"j", "=", "1"}], ",", " ", RowBox[{"j", "<", RowBox[{"bc", "+", "1"}]}], ",", RowBox[{"j", "++"}], ",", "\[IndentingNewLine]", RowBox[{"If", "[", RowBox[{ RowBox[{"(", RowBox[{ RowBox[{ RowBox[{"Dij", "[", RowBox[{"[", RowBox[{"i", ",", "j"}], "]"}], "]"}], "\[NotEqual]", "0"}], " ", "&&", " ", RowBox[{ RowBox[{"u", "[", RowBox[{"[", "i", "]"}], "]"}], "\[Equal]", " ", "\"\\""}]}], ")"}], ",", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"u", "[", RowBox[{"[", "j", "]"}], "]"}], "\[Equal]", "\"\\""}], ",", RowBox[{ RowBox[{"u2", "[", RowBox[{"[", "i", "]"}], "]"}], "=", "0.59"}], ",", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"u", "[", RowBox[{"[", "j", "]"}], "]"}], "\[Equal]", "\"\\""}], ",", RowBox[{ RowBox[{"u2", "[", RowBox[{"[", "i", "]"}], "]"}], "=", "0.5"}], ",", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"u", "[", RowBox[{"[", "j", "]"}], "]"}], "\[Equal]", "\"\\""}], ",", RowBox[{ RowBox[{"u2", "[", RowBox[{"[", "i", "]"}], "]"}], "=", "0.5541"}], ",", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"u", "[", RowBox[{"[", "j", "]"}], "]"}], "\[Equal]", "\"\\""}], ",", RowBox[{ RowBox[{"u2", "[", RowBox[{"[", "i", "]"}], "]"}], "=", StyleBox["0.5", FontColor->RGBColor[1, 0, 0]]}]}], "]"}]}], "]"}]}], "]"}]}], "]"}]}], "]"}]}], "]"}]}], "]"}], "\[IndentingNewLine]", "u2"}], "Input", CellChangeTimes->{{3.5679585418846006`*^9, 3.5679585738334565`*^9}, { 3.567959075187137*^9, 3.5679590758579383`*^9}, {3.5681145227851562`*^9, 3.5681146476945763`*^9}, {3.568280038115429*^9, 3.5682801254131823`*^9}, { 3.5682851622189255`*^9, 3.5682851860713673`*^9}, 3.5682852194866257`*^9, { 3.568296148255143*^9, 3.5682961775675945`*^9}, {3.568305693114319*^9, 3.5683057123647532`*^9}, {3.5683062281640587`*^9, 3.568306232532067*^9}, { 3.568306348658671*^9, 3.5683063634318967`*^9}, {3.5683064594344654`*^9, 3.5683064674060793`*^9}, {3.5683072458942466`*^9, 3.568307254973462*^9}, { 3.56830729910594*^9, 3.56830731050956*^9}, {3.568307613368492*^9, 3.568307617174899*^9}, 3.580447736825115*^9, 3.5804627951995583`*^9, { 3.5804628372416325`*^9, 3.5804628374600325`*^9}, 3.580476792802576*^9}], Cell[BoxData[ RowBox[{"{", RowBox[{ "0.2674`", ",", "0.2674`", ",", "0.2126`", ",", "0.1786`", ",", "0.1786`", ",", "0.5541`", ",", "0.5541`", ",", "0.5`", ",", "0.59`", ",", "0.59`"}], "}"}]], "Output", CellChangeTimes->{3.5808786383995323`*^9, 3.580878763199752*^9, 3.580885026800688*^9}] }, Open ]], Cell[BoxData[{ RowBox[{ RowBox[{ RowBox[{"Fij", "=", RowBox[{"Dij", "-", "u2"}]}], ";"}], "\[IndentingNewLine]", RowBox[{"(*", RowBox[{ RowBox[{"MatrixForm", "[", "Fij", "]"}], ";"}], "*)"}]}], "\[IndentingNewLine]", RowBox[{ RowBox[{"Gij", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"If", "[", RowBox[{ RowBox[{"i", "\[GreaterEqual]", "j"}], ",", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"Fij", "[", RowBox[{"[", RowBox[{"i", ",", "j"}], "]"}], "]"}], ">", "0"}], ",", RowBox[{"Fij", "[", RowBox[{"[", RowBox[{"i", ",", "j"}], "]"}], "]"}], ",", "0"}], "]"}], ",", "\"\< \>\""}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "n"}], "}"}], ",", RowBox[{"{", RowBox[{"j", ",", "1", ",", "n"}], "}"}]}], "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"(*", RowBox[{ RowBox[{"MatrixForm", "[", "Gij", "]"}], ";"}], "*)"}]}]}], "Input", CellChangeTimes->{{3.567958596890297*^9, 3.567958603270708*^9}, { 3.5679587604565845`*^9, 3.5679587707682023`*^9}, {3.5679588272871017`*^9, 3.567958828254304*^9}, {3.567959580066424*^9, 3.5679595814704266`*^9}, { 3.567959624994503*^9, 3.5679596300177116`*^9}, {3.5679597079086485`*^9, 3.567959902877791*^9}, {3.5679599961659546`*^9, 3.5679600446196404`*^9}, { 3.5679609611992497`*^9, 3.567960974006872*^9}, 3.567961975154231*^9, { 3.5679622637079377`*^9, 3.5679622945179915`*^9}, 3.5681142413606625`*^9, 3.568121878697276*^9, {3.5681219332193723`*^9, 3.56812197189184*^9}, { 3.5682778370003624`*^9, 3.5682778397927675`*^9}}], Cell[BoxData[{ RowBox[{ RowBox[{"Hij", "=", RowBox[{"Transpose", "[", "Gij", "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"(*", RowBox[{ RowBox[{"MatrixForm", "[", "Hij", "]"}], ";"}], "*)"}]}]}], "Input", CellChangeTimes->{{3.5679601758938704`*^9, 3.5679601965327067`*^9}, { 3.567960427147912*^9, 3.567960432217921*^9}, {3.5679605764089737`*^9, 3.5679605968294096`*^9}, {3.5679607389456596`*^9, 3.5679607643581038`*^9}, 3.5681142501278777`*^9, 3.5681218877140923`*^9}], Cell[BoxData[{ RowBox[{ RowBox[{ RowBox[{"Kij", "=", RowBox[{"Hij", "-", "u2"}]}], ";"}], "\[IndentingNewLine]", RowBox[{"(*", RowBox[{ RowBox[{"MatrixForm", "[", "Kij", "]"}], ";"}], "*)"}]}], "\[IndentingNewLine]", RowBox[{ RowBox[{"Lij", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"If", "[", RowBox[{ RowBox[{"i", "\[LessEqual]", "j"}], ",", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"Kij", "[", RowBox[{"[", RowBox[{"i", ",", "j"}], "]"}], "]"}], ">", "0"}], ",", RowBox[{"Kij", "[", RowBox[{"[", RowBox[{"i", ",", "j"}], "]"}], "]"}], ",", "0"}], "]"}], ",", "\"\< \>\""}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "n"}], "}"}], ",", RowBox[{"{", RowBox[{"j", ",", "1", ",", "n"}], "}"}]}], "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"(*", RowBox[{ RowBox[{"MatrixForm", "[", "Lij", "]"}], ";"}], "*)"}]}]}], "Input", CellChangeTimes->{{3.5679602339571724`*^9, 3.567960257419614*^9}, { 3.567960343406965*^9, 3.567960353500182*^9}, {3.5679604155258913`*^9, 3.567960421422702*^9}, {3.567960854323462*^9, 3.567960874197897*^9}, { 3.5679611596939983`*^9, 3.567961170270817*^9}, {3.5679614000124207`*^9, 3.567961407016833*^9}, {3.5679615066074076`*^9, 3.567961509649413*^9}, 3.5679616124379935`*^9, 3.5679616766477065`*^9, {3.5679617424486217`*^9, 3.5679617456310277`*^9}, 3.567961801276325*^9, {3.5679618582788253`*^9, 3.5679618970760937`*^9}, {3.5679620279135237`*^9, 3.567962030113127*^9}, 3.567962107894864*^9, {3.567962149468937*^9, 3.5679621572533503`*^9}, 3.5679623389156694`*^9, {3.567962645815009*^9, 3.567962648888214*^9}, { 3.567962691647889*^9, 3.567962693020692*^9}, {3.568048161486014*^9, 3.568048162827616*^9}, 3.5680482096900983`*^9, 3.5681142588638926`*^9, 3.568121899632513*^9, 3.5681219958534822`*^9, {3.568277844675576*^9, 3.5682778463603787`*^9}}], Cell[CellGroupData[{ Cell[BoxData[{ RowBox[{ RowBox[{ RowBox[{"Lij", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"If", "[", RowBox[{ RowBox[{"i", "\[LessEqual]", "j"}], ",", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"Lij", "[", RowBox[{"[", RowBox[{"i", ",", "j"}], "]"}], "]"}], ">", "0"}], ",", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"u", "[", RowBox[{"[", "j", "]"}], "]"}], "\[NotEqual]", "\"\\""}], ",", RowBox[{"0.5", "*", RowBox[{"Lij", "[", RowBox[{"[", RowBox[{"i", ",", "j"}], "]"}], "]"}]}], ",", RowBox[{"Lij", "[", RowBox[{"[", RowBox[{"i", ",", "j"}], "]"}], "]"}]}], "]"}], ",", "0"}], "]"}], ",", "\"\< \>\""}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "n"}], "}"}], ",", RowBox[{"{", RowBox[{"j", ",", "1", ",", "n"}], "}"}]}], "]"}]}], ";"}], " "}], "\[IndentingNewLine]", RowBox[{ RowBox[{"Qij", "=", "Lij"}], ";"}], "\[IndentingNewLine]", RowBox[{"MatrixForm", "[", "Lij", "]"}]}], "Input", CellChangeTimes->{{3.5679627617388124`*^9, 3.567962837461345*^9}, { 3.567963118121438*^9, 3.567963118698639*^9}, {3.5679631520670977`*^9, 3.5679631541731014`*^9}, {3.5679631898191643`*^9, 3.5679632154656096`*^9}, {3.5679635823158536`*^9, 3.56796361468591*^9}, { 3.567963691516045*^9, 3.567963693590849*^9}, {3.567963737957327*^9, 3.567963807299449*^9}, {3.568048114904332*^9, 3.5680481161835346`*^9}, 3.5680482221389203`*^9, {3.5680485003498087`*^9, 3.5680485123618298`*^9}, 3.5681142659931054`*^9, 3.5681219084621286`*^9, {3.568277848107582*^9, 3.5682778496519847`*^9}, {3.568285867917365*^9, 3.568285868634966*^9}, { 3.568297947687104*^9, 3.568297949137906*^9}, 3.5683030673497076`*^9, { 3.5683057620820403`*^9, 3.5683057631428423`*^9}, 3.5804497010089655`*^9, { 3.5807120786258583`*^9, 3.580712083992268*^9}}], Cell[BoxData[ TagBox[ RowBox[{"(", "\[NoBreak]", GridBox[{ {"0", "1.1584533977991753`", "1.1186605823984912`", "0", "0", "0", "0", "0", "1.2457701577720226`", "1.2459239498040702`"}, {"\<\" \"\>", "0", "0", "1.0411930043923527`", "0.9183958903548698`", "0", "0", "0", "0", "0"}, {"\<\" \"\>", "\<\" \"\>", "0", "0", "0", "1.1609178827162965`", "1.1607563932917122`", "0", "0", "0"}, {"\<\" \"\>", "\<\" \"\>", "\<\" \"\>", "0", "0", "0", "0", "1.158252784473651`", "0", "0"}, {"\<\" \"\>", "\<\" \"\>", "\<\" \"\>", "\<\" \"\>", "0", "0", "0", "0", "0", "0"}, {"\<\" \"\>", "\<\" \"\>", "\<\" \"\>", "\<\" \"\>", "\<\" \"\>", "0", "0", "0", "0", "0"}, {"\<\" \"\>", "\<\" \"\>", "\<\" \"\>", "\<\" \"\>", "\<\" \"\>", "\<\" \ \"\>", "0", "0", "0", "0"}, {"\<\" \"\>", "\<\" \"\>", "\<\" \"\>", "\<\" \"\>", "\<\" \"\>", "\<\" \ \"\>", "\<\" \"\>", "0", "0", "0"}, {"\<\" \"\>", "\<\" \"\>", "\<\" \"\>", "\<\" \"\>", "\<\" \"\>", "\<\" \ \"\>", "\<\" \"\>", "\<\" \"\>", "0", "0"}, {"\<\" \"\>", "\<\" \"\>", "\<\" \"\>", "\<\" \"\>", "\<\" \"\>", "\<\" \ \"\>", "\<\" \"\>", "\<\" \"\>", "\<\" \"\>", "0"} }, GridBoxAlignment->{ "Columns" -> {{Center}}, "ColumnsIndexed" -> {}, "Rows" -> {{Baseline}}, "RowsIndexed" -> {}}, GridBoxSpacings->{"Columns" -> { Offset[0.27999999999999997`], { Offset[0.7]}, Offset[0.27999999999999997`]}, "ColumnsIndexed" -> {}, "Rows" -> { Offset[0.2], { Offset[0.4]}, Offset[0.2]}, "RowsIndexed" -> {}}], "\[NoBreak]", ")"}], Function[BoxForm`e$, MatrixForm[BoxForm`e$]]]], "Output", CellChangeTimes->{3.5808786384151325`*^9, 3.5808787632309513`*^9, 3.5808850268318872`*^9}] }, Open ]], Cell[CellGroupData[{ Cell[BoxData[{ RowBox[{ RowBox[{"Nij", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"If", "[", RowBox[{ RowBox[{"i", "\[LessEqual]", "j"}], ",", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"Lij", "[", RowBox[{"[", RowBox[{"i", ",", "j"}], "]"}], "]"}], ">", "0"}], ",", RowBox[{"2.25", "/", RowBox[{ RowBox[{"Lij", "[", RowBox[{"[", RowBox[{"i", ",", "j"}], "]"}], "]"}], "^", "2"}]}], ",", "0"}], "]"}], ",", "\"\< \>\""}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "n"}], "}"}], ",", RowBox[{"{", RowBox[{"j", ",", "1", ",", "n"}], "}"}]}], "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{"MatrixForm", "[", "Nij", "]"}]}], "Input", CellChangeTimes->{{3.5679628944794455`*^9, 3.5679629710755796`*^9}, { 3.567963889963994*^9, 3.567963933800071*^9}, {3.5680478391738477`*^9, 3.5680478414358516`*^9}, 3.568048231171336*^9, {3.5680482823550262`*^9, 3.56804828449223*^9}, 3.5680483349271183`*^9, 3.568114273059918*^9, 3.5681219175101447`*^9, {3.568277851305588*^9, 3.568277857295998*^9}, { 3.5807120870186734`*^9, 3.58071209090308*^9}}], Cell[BoxData[ TagBox[ RowBox[{"(", "\[NoBreak]", GridBox[{ {"0", "1.6765842525884018`", "1.7979841022208825`", "0", "0", "0", "0", "0", "1.4497952472257871`", "1.4494373550830613`"}, {"\<\" \"\>", "0", "0", "2.075487084329649`", "2.6676119531946334`", "0", "0", "0", "0", "0"}, {"\<\" \"\>", "\<\" \"\>", "0", "0", "0", "1.6694734467500632`", "1.6699380077241819`", "0", "0", "0"}, {"\<\" \"\>", "\<\" \"\>", "\<\" \"\>", "0", "0", "0", "0", "1.6771650830858624`", "0", "0"}, {"\<\" \"\>", "\<\" \"\>", "\<\" \"\>", "\<\" \"\>", "0", "0", "0", "0", "0", "0"}, {"\<\" \"\>", "\<\" \"\>", "\<\" \"\>", "\<\" \"\>", "\<\" \"\>", "0", "0", "0", "0", "0"}, {"\<\" \"\>", "\<\" \"\>", "\<\" \"\>", "\<\" \"\>", "\<\" \"\>", "\<\" \ \"\>", "0", "0", "0", "0"}, {"\<\" \"\>", "\<\" \"\>", "\<\" \"\>", "\<\" \"\>", "\<\" \"\>", "\<\" \ \"\>", "\<\" \"\>", "0", "0", "0"}, {"\<\" \"\>", "\<\" \"\>", "\<\" \"\>", "\<\" \"\>", "\<\" \"\>", "\<\" \ \"\>", "\<\" \"\>", "\<\" \"\>", "0", "0"}, {"\<\" \"\>", "\<\" \"\>", "\<\" \"\>", "\<\" \"\>", "\<\" \"\>", "\<\" \ \"\>", "\<\" \"\>", "\<\" \"\>", "\<\" \"\>", "0"} }, GridBoxAlignment->{ "Columns" -> {{Center}}, "ColumnsIndexed" -> {}, "Rows" -> {{Baseline}}, "RowsIndexed" -> {}}, GridBoxSpacings->{"Columns" -> { Offset[0.27999999999999997`], { Offset[0.7]}, Offset[0.27999999999999997`]}, "ColumnsIndexed" -> {}, "Rows" -> { Offset[0.2], { Offset[0.4]}, Offset[0.2]}, "RowsIndexed" -> {}}], "\[NoBreak]", ")"}], Function[BoxForm`e$, MatrixForm[BoxForm`e$]]]], "Output", CellChangeTimes->{3.5808786384307327`*^9, 3.5808787632465515`*^9, 3.5808850268474874`*^9}] }, Open ]], Cell[CellGroupData[{ Cell[BoxData[ RowBox[{ RowBox[{"(*", " ", RowBox[{ RowBox[{"Total", " ", "kinetic", " ", "energy", " ", "in", " ", "Eh"}], ",", " ", RowBox[{"=", " ", RowBox[{"|", "Etot", "|"}]}]}], " ", "*)"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"Tval", "=", RowBox[{"Sum", "[", RowBox[{ RowBox[{"If", "[", RowBox[{ RowBox[{"i", "\[LessEqual]", "j"}], ",", RowBox[{"Nij", "[", RowBox[{"[", RowBox[{"i", ",", "j"}], "]"}], "]"}], ",", "0"}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "n"}], "}"}], ",", RowBox[{"{", RowBox[{"j", ",", "1", ",", "n"}], "}"}]}], "]"}]}], "\n", RowBox[{"Tcor", "=", RowBox[{"Sum", "[", RowBox[{ RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"u", "[", RowBox[{"[", "i", "]"}], "]"}], "\[NotEqual]", "\"\\""}], ",", RowBox[{"2.25", "/", RowBox[{ RowBox[{"u2", "[", RowBox[{"[", "i", "]"}], "]"}], "^", "2"}]}], ",", "0"}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "n"}], "}"}]}], "]"}]}], "\n", RowBox[{"Ttot", "=", RowBox[{"Tval", "+", "Tcor"}]}], " ", RowBox[{"(*", " ", RowBox[{"plus", " ", "\[Pi]", " ", "and", " ", "lone", " ", "pairs"}], " ", "*)"}], "\n", RowBox[{"TvalH", "=", RowBox[{"Sum", "[", RowBox[{ RowBox[{"If", "[", RowBox[{ RowBox[{"(", RowBox[{ RowBox[{"i", "\[LessEqual]", "j"}], " ", "&&", " ", RowBox[{ RowBox[{"u", "[", RowBox[{"[", "j", "]"}], "]"}], "\[Equal]", " ", "\"\\""}]}], ")"}], ",", RowBox[{"Nij", "[", RowBox[{"[", RowBox[{"i", ",", "j"}], "]"}], "]"}], ",", "0"}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "n"}], "}"}], ",", RowBox[{"{", RowBox[{"j", ",", "1", ",", "n"}], "}"}]}], "]"}]}], "\n", RowBox[{"TvalC", "=", RowBox[{"Tval", "-", "TvalH"}]}]}]}]], "Input", CellChangeTimes->{{3.567963992456174*^9, 3.567964003890994*^9}, { 3.5679640974287586`*^9, 3.5679642038209453`*^9}, {3.56796433180357*^9, 3.567964353487608*^9}, {3.567964403641696*^9, 3.567964453046983*^9}, { 3.5679646160984693`*^9, 3.5679646168316708`*^9}, {3.567964688747797*^9, 3.567964762255126*^9}, {3.568277859480002*^9, 3.568277863598409*^9}, { 3.568286113290196*^9, 3.5682861137113967`*^9}, {3.5682870401502237`*^9, 3.5682870902263117`*^9}, {3.568297787256422*^9, 3.5682977875216227`*^9}, 3.568305788461687*^9, 3.580447849972114*^9, {3.5807120060701313`*^9, 3.5807120102977386`*^9}}], Cell[BoxData["16.133476532202522`"], "Output", CellChangeTimes->{3.5808786384463325`*^9, 3.5808787632621517`*^9, 3.5808850268630877`*^9}], Cell[BoxData["253.78961271933167`"], "Output", CellChangeTimes->{3.5808786384463325`*^9, 3.5808787632621517`*^9, 3.5808850268630877`*^9}], Cell[BoxData["269.9230892515342`"], "Output", CellChangeTimes->{3.5808786384463325`*^9, 3.5808787632621517`*^9, 3.5808850268630877`*^9}], Cell[BoxData["7.915809139868956`"], "Output", CellChangeTimes->{3.5808786384463325`*^9, 3.5808787632621517`*^9, 3.5808850268630877`*^9}], Cell[BoxData["8.217667392333567`"], "Output", CellChangeTimes->{3.5808786384463325`*^9, 3.5808787632621517`*^9, 3.5808850268630877`*^9}] }, Open ]], Cell[BoxData[ RowBox[{"\[IndentingNewLine]", RowBox[{ RowBox[{ RowBox[{"Mij", "=", RowBox[{"Prepend", "[", RowBox[{"Qij", ",", "u"}], "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"Oij", "=", RowBox[{"Transpose", "[", "Mij", "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"Pij", "=", RowBox[{"Prepend", "[", RowBox[{"Oij", ",", RowBox[{"Prepend", "[", RowBox[{"u", ",", "\"\< \>\""}], "]"}]}], "]"}]}], ";"}]}]}]], "Input", CellChangeTimes->{{3.568045828002715*^9, 3.56804588761042*^9}, 3.5680459828797874`*^9, {3.568046033938677*^9, 3.5680460518787084`*^9}, { 3.568046989190755*^9, 3.5680470284404235`*^9}, {3.568047061028881*^9, 3.568047085567724*^9}, {3.5680471562982483`*^9, 3.568047169199471*^9}, { 3.568047223393966*^9, 3.568047364059413*^9}, {3.568047417286707*^9, 3.5680474225127163`*^9}, {3.5680474583459787`*^9, 3.568047487861231*^9}, { 3.5680475345521126`*^9, 3.5680475468605347`*^9}, {3.5680479168775845`*^9, 3.5680479311516094`*^9}, {3.568048066918648*^9, 3.568048067667449*^9}, { 3.5680483816336*^9, 3.5680483930216208`*^9}, {3.568048424159275*^9, 3.568048450211321*^9}, {3.5680486326224413`*^9, 3.5680486370996494`*^9}, { 3.5680487358166227`*^9, 3.5680487967191296`*^9}, 3.568048834377596*^9, 3.568048984418659*^9, {3.5680490255559316`*^9, 3.5680490790796256`*^9}, { 3.5680491274553103`*^9, 3.5680491280949116`*^9}, {3.5680491782333994`*^9, 3.568049231944294*^9}, {3.568049361533722*^9, 3.5680493691933355`*^9}, { 3.568049422171028*^9, 3.568049427490638*^9}, {3.568049476427923*^9, 3.5680495489368505`*^9}, {3.568049620634577*^9, 3.5680496274361887`*^9}, { 3.5680496655314555`*^9, 3.568049693876705*^9}, 3.568049746573598*^9, { 3.568049846460573*^9, 3.568049932759925*^9}, {3.568050009059659*^9, 3.5680500167348723`*^9}, {3.5680501572755194`*^9, 3.568050179911159*^9}, 3.5681087021497335`*^9}], Cell[BoxData[ RowBox[{ RowBox[{"Eij", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"If", "[", RowBox[{ RowBox[{"i", "\[GreaterEqual]", "j"}], ",", RowBox[{"Dij", "[", RowBox[{"[", RowBox[{"i", ",", "j"}], "]"}], "]"}], ",", "0"}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", RowBox[{"bc", "-", "1"}]}], "}"}], ",", RowBox[{"{", RowBox[{"j", ",", "1", ",", RowBox[{"bc", "-", "1"}]}], "}"}]}], "]"}]}], ";"}]], "Input", CellChangeTimes->{{3.568045828002715*^9, 3.56804588761042*^9}, 3.5680459828797874`*^9, {3.568046033938677*^9, 3.5680460518787084`*^9}, { 3.568046989190755*^9, 3.5680470284404235`*^9}, {3.568047061028881*^9, 3.568047085567724*^9}, {3.5680471562982483`*^9, 3.568047169199471*^9}, { 3.568047223393966*^9, 3.568047364059413*^9}, {3.568047417286707*^9, 3.5680474225127163`*^9}, {3.5680474583459787`*^9, 3.568047487861231*^9}, { 3.5680475345521126`*^9, 3.5680475468605347`*^9}, {3.5680479168775845`*^9, 3.5680479311516094`*^9}, {3.568048066918648*^9, 3.568048067667449*^9}, { 3.5680483816336*^9, 3.5680483930216208`*^9}, {3.568048424159275*^9, 3.568048450211321*^9}, {3.5680486326224413`*^9, 3.5680486370996494`*^9}, { 3.5680487358166227`*^9, 3.5680487967191296`*^9}, 3.568048834377596*^9, 3.568048984418659*^9, {3.5680490255559316`*^9, 3.5680490790796256`*^9}, { 3.5680491274553103`*^9, 3.5680491280949116`*^9}, {3.5680491782333994`*^9, 3.568049231944294*^9}, {3.568049361533722*^9, 3.5680493691933355`*^9}, { 3.568049422171028*^9, 3.568049427490638*^9}, {3.568049476427923*^9, 3.5680495489368505`*^9}, {3.568049620634577*^9, 3.5680496274361887`*^9}, { 3.5680496655314555`*^9, 3.568049693876705*^9}, 3.568049746573598*^9, { 3.568049846460573*^9, 3.568049932759925*^9}, {3.568050009059659*^9, 3.5680500167348723`*^9}, {3.5680501572755194`*^9, 3.568050179911159*^9}, { 3.5681087021497335`*^9, 3.5681087223049684`*^9}, 3.568114284401138*^9, 3.5681220092695055`*^9, {3.5804479260534477`*^9, 3.580447971730328*^9}, { 3.580449452781329*^9, 3.5804494665249534`*^9}, 3.5804629573930435`*^9, 3.5804651851393557`*^9}], Cell[CellGroupData[{ Cell[BoxData[{ RowBox[{ RowBox[{ RowBox[{"nc", "=", "0"}], ";"}], " "}], "\n", RowBox[{"For", "[", RowBox[{ RowBox[{"i", "=", "1"}], ",", RowBox[{"i", "\[LessEqual]", "bc"}], ",", RowBox[{"i", "++"}], ",", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"u", "[", RowBox[{"[", "i", "]"}], "]"}], "\[Equal]", "\"\\""}], ",", RowBox[{"nc", "=", RowBox[{"nc", "+", "1"}]}], ",", "nc"}], "]"}]}], "]"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"cnt", "=", RowBox[{"Table", "[", RowBox[{"0", ",", RowBox[{"{", "nc", "}"}]}], "]"}]}], ";"}], "\[IndentingNewLine]", "nc", "\[IndentingNewLine]", RowBox[{ RowBox[{ RowBox[{"no", "=", "0"}], ";"}], " "}], "\n", RowBox[{"For", "[", RowBox[{ RowBox[{"i", "=", "1"}], ",", RowBox[{"i", "\[LessEqual]", "bc"}], ",", RowBox[{"i", "++"}], ",", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"u", "[", RowBox[{"[", "i", "]"}], "]"}], "\[Equal]", "\"\\""}], ",", RowBox[{"no", "=", RowBox[{"no", "+", "1"}]}], ",", "no"}], "]"}]}], "]"}], "\[IndentingNewLine]", "no"}], "Input", CellChangeTimes->{{3.5804503559293156`*^9, 3.5804503572241178`*^9}, { 3.580450419593027*^9, 3.5804504349902544`*^9}, 3.5804645273330007`*^9, 3.580465176465741*^9, {3.5808231502749906`*^9, 3.5808231806326437`*^9}}], Cell[BoxData["2"], "Output", CellChangeTimes->{3.580878638461932*^9, 3.580878763277752*^9, 3.580885026878688*^9}], Cell[BoxData["2"], "Output", CellChangeTimes->{3.580878638461932*^9, 3.580878763277752*^9, 3.5808850268942876`*^9}] }, Open ]], Cell[CellGroupData[{ Cell[BoxData[{ RowBox[{ RowBox[{ RowBox[{"nn", "=", "0"}], ";"}], " "}], "\n", RowBox[{"For", "[", RowBox[{ RowBox[{"i", "=", "1"}], ",", RowBox[{"i", "\[LessEqual]", "bc"}], ",", RowBox[{"i", "++"}], ",", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"u", "[", RowBox[{"[", "i", "]"}], "]"}], "\[Equal]", "\"\\""}], ",", RowBox[{"nn", "=", RowBox[{"nn", "+", "1"}]}], ",", "nn"}], "]"}]}], "]"}], "\[IndentingNewLine]", "nn"}], "Input", CellChangeTimes->{{3.5808234577515306`*^9, 3.5808234837255764`*^9}}], Cell[BoxData["1"], "Output", CellChangeTimes->{3.5808786384775324`*^9, 3.5808787632933517`*^9, 3.5808850269098873`*^9}] }, Open ]], Cell[CellGroupData[{ Cell[BoxData[{ RowBox[{ RowBox[{"For", "[", RowBox[{ RowBox[{"j", "=", "1"}], ",", RowBox[{"j", "\[LessEqual]", "nc"}], ",", RowBox[{"j", "++"}], ",", "\[IndentingNewLine]", RowBox[{"For", "[", RowBox[{ RowBox[{"i", "=", RowBox[{"bc", "+", "1"}]}], ",", RowBox[{"i", "\[LessEqual]", "n"}], ",", RowBox[{"i", "++"}], ",", RowBox[{"If", "[", " ", RowBox[{ RowBox[{ RowBox[{"Dij", "[", RowBox[{"[", RowBox[{"i", ",", "j"}], "]"}], "]"}], "\[NotEqual]", "0"}], " ", ",", RowBox[{ RowBox[{"cnt", "[", RowBox[{"[", "j", "]"}], "]"}], "=", RowBox[{ RowBox[{"cnt", "[", RowBox[{"[", "j", "]"}], "]"}], "+", "1"}]}], ",", "0"}], "]"}]}], "]"}]}], "]"}], ";"}], "\[IndentingNewLine]", "cnt"}], "Input"], Cell[BoxData[ RowBox[{"{", RowBox[{"2", ",", "0"}], "}"}]], "Output", CellChangeTimes->{3.5808786384775324`*^9, 3.5808787633089514`*^9, 3.5808850269254875`*^9}] }, Open ]], Cell[BoxData[{ RowBox[{ RowBox[{"con", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"{", "i", "}"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "n"}], "}"}]}], "]"}]}], ";", " ", RowBox[{"conc", "=", RowBox[{"Table", "[", RowBox[{"0", ",", RowBox[{"{", "n", "}"}]}], "]"}]}], ";", " ", RowBox[{"cono", "=", "conc"}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"For", "[", RowBox[{ RowBox[{"i", "=", "1"}], ",", RowBox[{"i", "\[LessEqual]", "n"}], ",", RowBox[{"i", "++"}], ",", "\[IndentingNewLine]", RowBox[{"For", "[", RowBox[{ RowBox[{"j", "=", "1"}], ",", RowBox[{"j", "\[LessEqual]", "n"}], ",", RowBox[{"j", "++"}], ",", RowBox[{"If", "[", " ", RowBox[{ RowBox[{ RowBox[{"Dij", "[", RowBox[{"[", RowBox[{"i", ",", "j"}], "]"}], "]"}], "\[NotEqual]", "0"}], " ", ",", RowBox[{ RowBox[{"con", "[", RowBox[{"[", "i", "]"}], "]"}], "=", RowBox[{"{", RowBox[{ RowBox[{"con", "[", RowBox[{"[", "i", "]"}], "]"}], ",", "j"}], "}"}]}]}], "]"}]}], "]"}]}], "]"}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"conn", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"Flatten", "[", RowBox[{"con", "[", RowBox[{"[", "i", "]"}], "]"}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "n"}], "}"}]}], "]"}]}], ";"}]}], "Input", CellChangeTimes->{{3.5804504793099327`*^9, 3.580450480916735*^9}, { 3.5807974836527033`*^9, 3.5807975015927353`*^9}, 3.5807975498436203`*^9, { 3.580820437196225*^9, 3.5808204492862463`*^9}, {3.5808207548907833`*^9, 3.5808207671836047`*^9}, 3.580823265527993*^9}], Cell[BoxData[ RowBox[{ RowBox[{"conns", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"Flatten", "[", RowBox[{"u", "[", RowBox[{"[", RowBox[{"conn", "[", RowBox[{"[", "i", "]"}], "]"}], "]"}], "]"}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "n"}], "}"}]}], "]"}]}], ";"}]], "Input", CellChangeTimes->{{3.580819649597642*^9, 3.5808197050089393`*^9}, 3.580819963298593*^9}], Cell[BoxData[ RowBox[{"(*", " ", RowBox[{ RowBox[{ RowBox[{ "identify", " ", "C", " ", "atoms", " ", "at", " ", "double", " ", "bonds", " ", "C"}], "=", "C"}], ",", " ", RowBox[{"C", "=", "O"}], ",", " ", RowBox[{"C", "=", RowBox[{"N", " ", "etc"}]}]}], " ", "*)"}]], "Input", CellChangeTimes->{{3.5804504793099327`*^9, 3.580450480916735*^9}, { 3.5807974836527033`*^9, 3.580797497770728*^9}, {3.5808194062528143`*^9, 3.5808194467192855`*^9}, {3.5808194774357395`*^9, 3.580819487372957*^9}, { 3.5808195184950113`*^9, 3.5808195509118686`*^9}, {3.5808196284596047`*^9, 3.5808196300196075`*^9}, {3.5808202294506607`*^9, 3.5808202443174863`*^9}, {3.5808202745971394`*^9, 3.58082038292373*^9}, { 3.580820481437903*^9, 3.580820534462396*^9}, {3.580820567004053*^9, 3.580820585505686*^9}, 3.5808209003922386`*^9}], Cell[CellGroupData[{ Cell[BoxData[{ RowBox[{ RowBox[{"j", "=", "0"}], ";", " ", RowBox[{"k", "=", "0"}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"For", "[", RowBox[{ RowBox[{"i", "=", "1"}], ",", RowBox[{"i", "\[LessEqual]", "n"}], ",", RowBox[{"i", "++"}], ",", RowBox[{"If", "[", RowBox[{ RowBox[{"(", RowBox[{ RowBox[{ RowBox[{"Length", "[", RowBox[{"conn", "[", RowBox[{"[", "i", "]"}], "]"}], "]"}], "\[Equal]", "4"}], " ", "&&", " ", RowBox[{ RowBox[{"u", "[", RowBox[{"[", RowBox[{"conn", "[", RowBox[{"[", RowBox[{"i", ",", "4"}], "]"}], "]"}], "]"}], "]"}], "\[NotEqual]", "\"\\""}]}], ")"}], ",", RowBox[{ RowBox[{"j", "=", RowBox[{"j", "+", "1"}]}], ";", RowBox[{ RowBox[{"conc", "[", RowBox[{"[", "j", "]"}], "]"}], "=", "i"}]}], ",", RowBox[{ RowBox[{"k", "=", RowBox[{"k", "+", "1"}]}], ";", RowBox[{ RowBox[{"cono", "[", RowBox[{"[", "k", "]"}], "]"}], "=", "i"}]}]}], "]"}]}], "]"}], ";"}], "\[IndentingNewLine]", RowBox[{"conc", "=", RowBox[{"Take", "[", RowBox[{"conc", ",", RowBox[{"{", RowBox[{"1", ",", "j"}], "}"}]}], "]"}]}]}], "Input", CellChangeTimes->{{3.5804504793099327`*^9, 3.580450480916735*^9}, { 3.5807974836527033`*^9, 3.580797497770728*^9}, {3.5808194062528143`*^9, 3.5808194467192855`*^9}, {3.5808194774357395`*^9, 3.580819487372957*^9}, { 3.5808195184950113`*^9, 3.5808195509118686`*^9}, {3.5808196284596047`*^9, 3.5808196300196075`*^9}, {3.5808202294506607`*^9, 3.5808202443174863`*^9}, {3.5808202745971394`*^9, 3.58082038292373*^9}, { 3.580820481437903*^9, 3.580820534462396*^9}, {3.580820567004053*^9, 3.580820585505686*^9}, {3.5808209003922386`*^9, 3.580820909767855*^9}, 3.5808232457003584`*^9}], Cell[BoxData[ RowBox[{"{", "3", "}"}]], "Output", CellChangeTimes->{3.5808786384931326`*^9, 3.5808787633245516`*^9, 3.5808850269410877`*^9}] }, Open ]], Cell[CellGroupData[{ Cell[BoxData[ RowBox[{"cono", "=", RowBox[{"Take", "[", RowBox[{"cono", ",", RowBox[{"{", RowBox[{"1", ",", "k"}], "}"}]}], "]"}]}]], "Input", CellChangeTimes->{{3.5804504793099327`*^9, 3.580450480916735*^9}, { 3.5807974836527033`*^9, 3.580797497770728*^9}, {3.5808194062528143`*^9, 3.5808194467192855`*^9}, {3.5808194774357395`*^9, 3.580819487372957*^9}, { 3.5808195184950113`*^9, 3.5808195509118686`*^9}, {3.5808196284596047`*^9, 3.5808196300196075`*^9}, {3.5808202294506607`*^9, 3.5808202443174863`*^9}, { 3.5808202745971394`*^9, 3.58082038292373*^9}, {3.580820481437903*^9, 3.580820534462396*^9}, {3.580820567004053*^9, 3.580820585505686*^9}, { 3.5808209003922386`*^9, 3.58082091246666*^9}}], Cell[BoxData[ RowBox[{"{", RowBox[{ "1", ",", "2", ",", "4", ",", "5", ",", "6", ",", "7", ",", "8", ",", "9", ",", "10"}], "}"}]], "Output", CellChangeTimes->{3.5808786385087323`*^9, 3.580878763340152*^9, 3.580885026956688*^9}] }, Open ]], Cell[CellGroupData[{ Cell[BoxData[{ RowBox[{"nj", "=", RowBox[{"Length", "[", "conc", "]"}]}], "\[IndentingNewLine]", RowBox[{"MatrixForm", "[", RowBox[{"conn", ",", " ", RowBox[{"TableAlignments", "\[Rule]", "Left"}]}], "]"}]}], "Input", CellChangeTimes->{{3.5804504793099327`*^9, 3.580450480916735*^9}, { 3.5807974836527033`*^9, 3.580797497770728*^9}, {3.5808194062528143`*^9, 3.5808194467192855`*^9}, {3.5808194774357395`*^9, 3.580819487372957*^9}, { 3.5808195184950113`*^9, 3.5808195509118686`*^9}, {3.5808196284596047`*^9, 3.5808196300196075`*^9}, {3.5808202294506607`*^9, 3.5808202443174863`*^9}, { 3.5808202745971394`*^9, 3.58082038292373*^9}, {3.580820481437903*^9, 3.580820534462396*^9}, {3.580820567004053*^9, 3.580820585505686*^9}, { 3.5808209003922386`*^9, 3.580820906117449*^9}}], Cell[BoxData["1"], "Output", CellChangeTimes->{3.580878638524332*^9, 3.5808787633557515`*^9, 3.580885026972288*^9}], Cell[BoxData[ TagBox[ RowBox[{"(", "\[NoBreak]", TagBox[GridBox[{ { RowBox[{"{", RowBox[{"1", ",", "2", ",", "3", ",", "9", ",", "10"}], "}"}]}, { RowBox[{"{", RowBox[{"2", ",", "1", ",", "4", ",", "5"}], "}"}]}, { RowBox[{"{", RowBox[{"3", ",", "1", ",", "6", ",", "7"}], "}"}]}, { RowBox[{"{", RowBox[{"4", ",", "2", ",", "8"}], "}"}]}, { RowBox[{"{", RowBox[{"5", ",", "2"}], "}"}]}, { RowBox[{"{", RowBox[{"6", ",", "3"}], "}"}]}, { RowBox[{"{", RowBox[{"7", ",", "3"}], "}"}]}, { RowBox[{"{", RowBox[{"8", ",", "4"}], "}"}]}, { RowBox[{"{", RowBox[{"9", ",", "1"}], "}"}]}, { RowBox[{"{", RowBox[{"10", ",", "1"}], "}"}]} }, GridBoxAlignment->{ "Columns" -> {{Left}}, "ColumnsIndexed" -> {}, "Rows" -> {{Baseline}}, "RowsIndexed" -> {}}, GridBoxSpacings->{"Columns" -> { Offset[0.27999999999999997`], { Offset[0.5599999999999999]}, Offset[0.27999999999999997`]}, "ColumnsIndexed" -> {}, "Rows" -> { Offset[0.2], { Offset[0.4]}, Offset[0.2]}, "RowsIndexed" -> {}}], Column], "\[NoBreak]", ")"}], Function[BoxForm`e$, MatrixForm[BoxForm`e$, TableAlignments -> Left]]]], "Output", CellChangeTimes->{3.580878638524332*^9, 3.5808787633557515`*^9, 3.580885026972288*^9}] }, Open ]], Cell[CellGroupData[{ Cell[BoxData[ RowBox[{"MatrixForm", "[", RowBox[{"conns", ",", " ", RowBox[{"TableAlignments", "\[Rule]", "Left"}]}], "]"}]], "Input", CellChangeTimes->{3.580819789202287*^9, 3.5808779127486577`*^9}], Cell[BoxData[ TagBox[ RowBox[{"(", "\[NoBreak]", TagBox[GridBox[{ { RowBox[{"{", RowBox[{"\<\"C\"\>", ",", "\<\"C\"\>", ",", "\<\"N\"\>", ",", "\<\"H\"\>", ",", "\<\"H\"\>"}], "}"}]}, { RowBox[{"{", RowBox[{"\<\"C\"\>", ",", "\<\"C\"\>", ",", "\<\"O\"\>", ",", "\<\"O\"\>"}], "}"}]}, { RowBox[{"{", RowBox[{"\<\"N\"\>", ",", "\<\"C\"\>", ",", "\<\"H\"\>", ",", "\<\"H\"\>"}], "}"}]}, { RowBox[{"{", RowBox[{"\<\"O\"\>", ",", "\<\"C\"\>", ",", "\<\"H\"\>"}], "}"}]}, { RowBox[{"{", RowBox[{"\<\"O\"\>", ",", "\<\"C\"\>"}], "}"}]}, { RowBox[{"{", RowBox[{"\<\"H\"\>", ",", "\<\"N\"\>"}], "}"}]}, { RowBox[{"{", RowBox[{"\<\"H\"\>", ",", "\<\"N\"\>"}], "}"}]}, { RowBox[{"{", RowBox[{"\<\"H\"\>", ",", "\<\"O\"\>"}], "}"}]}, { RowBox[{"{", RowBox[{"\<\"H\"\>", ",", "\<\"C\"\>"}], "}"}]}, { RowBox[{"{", RowBox[{"\<\"H\"\>", ",", "\<\"C\"\>"}], "}"}]} }, GridBoxAlignment->{ "Columns" -> {{Left}}, "ColumnsIndexed" -> {}, "Rows" -> {{Baseline}}, "RowsIndexed" -> {}}, GridBoxSpacings->{"Columns" -> { Offset[0.27999999999999997`], { Offset[0.5599999999999999]}, Offset[0.27999999999999997`]}, "ColumnsIndexed" -> {}, "Rows" -> { Offset[0.2], { Offset[0.4]}, Offset[0.2]}, "RowsIndexed" -> {}}], Column], "\[NoBreak]", ")"}], Function[BoxForm`e$, MatrixForm[BoxForm`e$, TableAlignments -> Left]]]], "Output", CellChangeTimes->{3.5808786385399323`*^9, 3.5808787633557515`*^9, 3.580885026987888*^9}] }, Open ]], Cell[CellGroupData[{ Cell[BoxData[{ RowBox[{ RowBox[{"j", "=", "0"}], ";", " ", RowBox[{"h", "=", "0"}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"coco", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"{", RowBox[{"0", ",", "0", ",", "0", ",", "0"}], "}"}], ",", RowBox[{"{", "no", "}"}]}], "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"coch", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"{", RowBox[{"0", ",", "0", ",", "0"}], "}"}], ",", RowBox[{"{", "no", "}"}]}], "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"For", "[", RowBox[{ RowBox[{"i", "=", RowBox[{"nc", "+", "nn", "+", "1"}]}], ",", " ", RowBox[{"i", "\[LessEqual]", RowBox[{"nc", "+", "nn", "+", "no"}]}], ",", " ", RowBox[{"i", "++"}], ",", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"Length", "[", RowBox[{"conn", "[", RowBox[{"[", "i", "]"}], "]"}], "]"}], "\[Equal]", "2"}], ",", RowBox[{ RowBox[{"j", "=", RowBox[{"j", "+", "1"}]}], ";", RowBox[{ RowBox[{"coco", "[", RowBox[{"[", "j", "]"}], "]"}], "=", RowBox[{"Join", "[", RowBox[{ RowBox[{"{", RowBox[{"conn", "[", RowBox[{"[", RowBox[{"i", ",", "1"}], "]"}], "]"}], "}"}], ",", RowBox[{"Take", "[", RowBox[{ RowBox[{"conn", "[", RowBox[{"[", RowBox[{"conn", "[", RowBox[{"[", RowBox[{"i", ",", "2"}], "]"}], "]"}], "]"}], "]"}], ",", "2"}], "]"}]}], "]"}]}]}], ",", RowBox[{ RowBox[{"h", "=", RowBox[{"h", "+", "1"}]}], ";", RowBox[{ RowBox[{"coch", "[", RowBox[{"[", "h", "]"}], "]"}], "=", RowBox[{"conn", "[", RowBox[{"[", "i", "]"}], "]"}]}]}]}], "]"}]}], "]"}], ";"}], "\[IndentingNewLine]", RowBox[{"coco", "=", RowBox[{"Take", "[", RowBox[{"coco", ",", RowBox[{"{", RowBox[{"1", ",", "j"}], "}"}]}], "]"}]}], "\[IndentingNewLine]", RowBox[{"coch", "=", RowBox[{"Take", "[", RowBox[{"coch", ",", RowBox[{"{", RowBox[{"1", ",", "h"}], "}"}]}], "]"}]}], "\[IndentingNewLine]", RowBox[{"oj", "=", RowBox[{"Length", "[", "coco", "]"}]}], "\[IndentingNewLine]", RowBox[{"hj", "=", RowBox[{"Length", "[", "coch", "]"}]}], "\[IndentingNewLine]"}], "Input", CellChangeTimes->{{3.5804505432700443`*^9, 3.5804506082285585`*^9}, { 3.5804506582734466`*^9, 3.5804506742478747`*^9}, 3.5804507096443367`*^9, { 3.5804508095313125`*^9, 3.5804508306849494`*^9}, 3.5804510247492905`*^9, 3.5804511224366617`*^9, {3.580460502510331*^9, 3.580460514147952*^9}, { 3.58046055297642*^9, 3.5804605556908245`*^9}, 3.580460689991461*^9, { 3.5804610478404894`*^9, 3.5804610672625237`*^9}, {3.5804611544354763`*^9, 3.5804611697547035`*^9}, {3.580464611183148*^9, 3.5804646160191565`*^9}, { 3.580562533809894*^9, 3.5805625368518996`*^9}, {3.5805625715151606`*^9, 3.580562572778763*^9}, 3.5805626158972387`*^9, {3.5808212810797076`*^9, 3.58082128833372*^9}, {3.5808219771061296`*^9, 3.580821982347739*^9}, { 3.5808224026280775`*^9, 3.5808224101628904`*^9}, {3.5808236251242247`*^9, 3.580823628946231*^9}, {3.5808335754639654`*^9, 3.580833575885166*^9}, { 3.580885003821847*^9, 3.5808850114190607`*^9}}], Cell[BoxData[ RowBox[{"{", RowBox[{"{", RowBox[{"5", ",", "2", ",", "1"}], "}"}], "}"}]], "Output", CellChangeTimes->{3.5808786385555325`*^9, 3.5808787633713517`*^9, 3.5808850270034876`*^9}], Cell[BoxData[ RowBox[{"{", RowBox[{"{", RowBox[{"4", ",", "2", ",", "8"}], "}"}], "}"}]], "Output", CellChangeTimes->{3.5808786385555325`*^9, 3.5808787633713517`*^9, 3.5808850270034876`*^9}], Cell[BoxData["1"], "Output", CellChangeTimes->{3.5808786385555325`*^9, 3.5808787633713517`*^9, 3.5808850270034876`*^9}], Cell[BoxData["1"], "Output", CellChangeTimes->{3.5808786385555325`*^9, 3.5808787633713517`*^9, 3.5808850270034876`*^9}] }, Open ]], Cell[BoxData[{ RowBox[{ RowBox[{ RowBox[{"Clear", "[", RowBox[{ "c", ",", "v", ",", "p", ",", "Q", ",", "P", ",", "v1", ",", "v2", ",", "nk", ",", "nl", ",", "i"}], "]"}], ";"}], " "}], "\[IndentingNewLine]", RowBox[{ RowBox[{ RowBox[{"rpo", "=", RowBox[{"{", RowBox[{"1.2961", ",", "1.0875"}], "}"}]}], ";"}], " ", RowBox[{"(*", " ", RowBox[{"from", " ", RowBox[{"formamide3d", ".", "nb"}]}], " ", "*)"}]}], "\[IndentingNewLine]", RowBox[{ RowBox[{"rpi", "=", "rpo"}], ";"}]}], "Input", CellChangeTimes->{{3.5804505432700443`*^9, 3.5804506082285585`*^9}, { 3.5804506582734466`*^9, 3.5804506742478747`*^9}, 3.5804507096443367`*^9, { 3.5804508095313125`*^9, 3.5804508306849494`*^9}, 3.5804510247492905`*^9, 3.5804511224366617`*^9, {3.580460502510331*^9, 3.580460514147952*^9}, { 3.58046055297642*^9, 3.5804605556908245`*^9}, 3.580460689991461*^9, { 3.5804610478404894`*^9, 3.5804610672625237`*^9}, {3.5804611544354763`*^9, 3.5804611697547035`*^9}, {3.580464611183148*^9, 3.5804646160191565`*^9}, { 3.580562533809894*^9, 3.5805625368518996`*^9}, {3.5805625715151606`*^9, 3.580562572778763*^9}, {3.5805626158972387`*^9, 3.5805626409040823`*^9}, { 3.580568548425253*^9, 3.5805685709984922`*^9}, {3.580568826636142*^9, 3.580568831035349*^9}, {3.5807964561010027`*^9, 3.580796462575014*^9}}], Cell[BoxData[ RowBox[{ StyleBox[ RowBox[{"(*", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{ "--", "--"}]}]}]}]}]}]}]}]}]}]}]}]}]}]}]}]}]}]}]}]}]}]}]}]\ }]}]}]}]}]}]}]}]}]}]}]}], "*)"}], "Text"], StyleBox["\[IndentingNewLine]", "Text"], RowBox[{ StyleBox["(*", "Text"], RowBox[{ StyleBox[ RowBox[{ RowBox[{"next", ":", " ", RowBox[{"\[Pi]", "-", RowBox[{"clouds", " ", "for", " ", "C"}]}]}], "=", RowBox[{ RowBox[{"C", " ", "and", " ", "C"}], "=", "O"}]}], "Text"], StyleBox[",", "Text"], RowBox[{ "half", " ", "occ", " ", "each", " ", "above", " ", "and", " ", "below"}]}], "*)"}]}]], "Input", CellChangeTimes->{{3.5804505432700443`*^9, 3.5804506082285585`*^9}, { 3.5804506582734466`*^9, 3.5804506742478747`*^9}, 3.5804507096443367`*^9, { 3.5804508095313125`*^9, 3.5804508306849494`*^9}, 3.5804510247492905`*^9, 3.5804511224366617`*^9, {3.580460502510331*^9, 3.580460514147952*^9}, { 3.58046055297642*^9, 3.5804605556908245`*^9}, 3.580460689991461*^9, { 3.5804610478404894`*^9, 3.5804610672625237`*^9}, {3.5804611544354763`*^9, 3.5804611697547035`*^9}, {3.580464611183148*^9, 3.5804646160191565`*^9}, { 3.580562533809894*^9, 3.5805625368518996`*^9}, {3.5805625715151606`*^9, 3.580562572778763*^9}, 3.5805626158972387`*^9, {3.5805626739293404`*^9, 3.58056269090217*^9}, 3.580568579188507*^9, 3.5807031576359844`*^9, { 3.580885370578491*^9, 3.5808853725752945`*^9}}], Cell[CellGroupData[{ Cell[BoxData[{ RowBox[{ RowBox[{"k", "=", "1"}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"connc", "=", RowBox[{"{", RowBox[{ RowBox[{"{", RowBox[{"2", ",", "1", ",", "4"}], "}"}], ",", RowBox[{"{", RowBox[{"5", ",", "2", ",", "4"}], "}"}]}], "}"}]}], ";"}], "\[IndentingNewLine]", RowBox[{"cj", "=", RowBox[{"Length", "[", "connc", "]"}]}], "\[IndentingNewLine]", RowBox[{ RowBox[{"tpo", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"{", RowBox[{"0", ",", "0", ",", "0"}], "}"}], ",", RowBox[{"{", "cj", "}"}]}], "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"tpu", "=", "tpo"}], ";"}]}], "Input", CellChangeTimes->{{3.5805627434274626`*^9, 3.580562810959981*^9}, { 3.580568443296668*^9, 3.5805684782719297`*^9}, {3.580568922139509*^9, 3.5805689331063285`*^9}, {3.5805690186724787`*^9, 3.5805690416357193`*^9}, { 3.580569717397706*^9, 3.580569734339336*^9}, {3.5805699237080684`*^9, 3.580569927311675*^9}, {3.5806574002013693`*^9, 3.5806574086409845`*^9}}], Cell[BoxData["2"], "Output", CellChangeTimes->{3.5808786385711327`*^9, 3.5808787634025517`*^9, 3.580885027019088*^9}] }, Open ]], Cell[BoxData[ RowBox[{ RowBox[{"P", "=", "3"}], ";", " ", RowBox[{"c", "=", RowBox[{"{", RowBox[{"0", ",", "0", ",", "0", ",", "0", ",", "0"}], "}"}]}], ";"}]], "Input", CellChangeTimes->{{3.5805694250063925`*^9, 3.5805694457232285`*^9}}], Cell[BoxData[ RowBox[{ RowBox[{ RowBox[{"Do", "[", RowBox[{ RowBox[{"(", RowBox[{ RowBox[{"c", " ", "=", " ", RowBox[{"connc", "[", RowBox[{"[", "k", "]"}], "]"}]}], ";", " ", RowBox[{"(*", RowBox[{ RowBox[{"c", " ", "=", " ", RowBox[{"Take", "[", RowBox[{"c", ",", " ", "P"}], "]"}]}], ";"}], "*)"}], " ", "\n", RowBox[{"v", " ", "=", " ", RowBox[{"Table", "[", RowBox[{ RowBox[{"Join", "[", RowBox[{ RowBox[{"t", "[", RowBox[{"[", RowBox[{"c", "[", RowBox[{"[", "i", "]"}], "]"}], "]"}], "]"}], ",", " ", RowBox[{"{", "1", "}"}]}], "]"}], ",", " ", RowBox[{"{", RowBox[{"i", ",", " ", "1", ",", " ", "P"}], "}"}]}], "]"}]}], ";", " ", "\n", RowBox[{"x2", " ", "=", " ", RowBox[{"t", "[", RowBox[{"[", RowBox[{ RowBox[{"c", "[", RowBox[{"[", "2", "]"}], "]"}], ",", "1"}], "]"}], "]"}]}], ";", " ", "\n", RowBox[{"y2", " ", "=", " ", RowBox[{"t", "[", RowBox[{"[", RowBox[{ RowBox[{"c", "[", RowBox[{"[", "2", "]"}], "]"}], ",", "2"}], "]"}], "]"}]}], ";", " ", "\n", RowBox[{"z2", " ", "=", " ", RowBox[{"t", "[", RowBox[{"[", RowBox[{ RowBox[{"c", "[", RowBox[{"[", "2", "]"}], "]"}], ",", "3"}], "]"}], "]"}]}], ";", "\n", RowBox[{"Q", " ", "=", " ", RowBox[{"{", RowBox[{ RowBox[{"{", RowBox[{"1", ",", " ", "0", ",", " ", "0", ",", " ", "0"}], "}"}], ",", " ", RowBox[{"{", RowBox[{"0", ",", " ", "1", ",", " ", "0", ",", " ", "0"}], "}"}], ",", " ", RowBox[{"{", RowBox[{"0", ",", " ", "0", ",", " ", "1", ",", " ", "0"}], "}"}], ",", " ", RowBox[{"{", RowBox[{ RowBox[{"-", "x2"}], ",", " ", RowBox[{"-", "y2"}], ",", " ", RowBox[{"-", "z2"}], ",", " ", "1"}], "}"}]}], "}"}]}], ";", " ", "\n", RowBox[{"p", " ", "=", " ", RowBox[{"v", ".", "Q"}]}], ";", " ", "\n", RowBox[{"p", " ", "=", " ", RowBox[{"Table", "[", RowBox[{ RowBox[{"Take", "[", RowBox[{ RowBox[{"p", "[", RowBox[{"[", "i", "]"}], "]"}], ",", " ", "3"}], "]"}], ",", " ", RowBox[{"{", RowBox[{"i", ",", " ", "1", ",", " ", "P"}], "}"}]}], "]"}]}], ";", "\n", RowBox[{"T1", " ", "=", " ", RowBox[{"ArcTan", "[", RowBox[{ RowBox[{"p", "[", RowBox[{"[", RowBox[{"1", ",", "3"}], "]"}], "]"}], "/", RowBox[{"p", "[", RowBox[{"[", RowBox[{"1", ",", "2"}], "]"}], "]"}]}], "]"}]}], ";", " ", "\n", RowBox[{"U", " ", "=", " ", "p"}], ";", " ", "\n", RowBox[{"T", " ", "=", " ", RowBox[{"RotationMatrix", "[", RowBox[{"T1", ",", " ", RowBox[{"{", RowBox[{"1", ",", " ", "0", ",", " ", "0"}], "}"}]}], "]"}]}], ";", " ", "\n", RowBox[{"p", " ", "=", " ", RowBox[{"U", ".", "T"}]}], ";", " ", "\n", RowBox[{"T2", " ", "=", " ", RowBox[{"ArcTan", "[", RowBox[{ RowBox[{"p", "[", RowBox[{"[", RowBox[{"1", ",", "2"}], "]"}], "]"}], "/", RowBox[{"p", "[", RowBox[{"[", RowBox[{"1", ",", "1"}], "]"}], "]"}]}], "]"}]}], ";", " ", "\n", RowBox[{"U", " ", "=", " ", "p"}], ";", " ", "\n", RowBox[{"T", " ", "=", " ", RowBox[{"RotationMatrix", "[", RowBox[{"T2", ",", " ", RowBox[{"{", RowBox[{"0", ",", " ", "0", ",", " ", "1"}], "}"}]}], "]"}]}], ";", " ", "\n", RowBox[{"p", " ", "=", " ", RowBox[{"U", ".", "T"}]}], ";", " ", "\n", RowBox[{"T3", " ", "=", " ", RowBox[{"ArcTan", "[", RowBox[{ RowBox[{"p", "[", RowBox[{"[", RowBox[{"3", ",", "3"}], "]"}], "]"}], "/", RowBox[{"p", "[", RowBox[{"[", RowBox[{"3", ",", "2"}], "]"}], "]"}]}], "]"}]}], ";", " ", "\n", RowBox[{"U", " ", "=", " ", "p"}], ";", " ", "\n", RowBox[{"T", " ", "=", " ", RowBox[{"RotationMatrix", "[", RowBox[{"T3", ",", " ", RowBox[{"{", RowBox[{"1", ",", " ", "0", ",", " ", "0"}], "}"}]}], "]"}]}], ";", " ", "\n", RowBox[{"p", " ", "=", " ", RowBox[{"U", ".", "T"}]}], ";", " ", "\n", RowBox[{"mk", " ", "=", " ", "p"}], ";", " ", "\n", RowBox[{"ml", " ", "=", " ", "p"}], ";", " ", "\n", RowBox[{ RowBox[{"mk", "[", RowBox[{"[", RowBox[{"1", ",", "3"}], "]"}], "]"}], " ", "=", " ", RowBox[{"rpo", "[", RowBox[{"[", "k", "]"}], "]"}]}], ";", " ", "\n", RowBox[{ RowBox[{"ml", "[", RowBox[{"[", RowBox[{"1", ",", "3"}], "]"}], "]"}], " ", "=", " ", RowBox[{"-", RowBox[{"rpi", "[", RowBox[{"[", "k", "]"}], "]"}]}]}], ";", " ", "\n", RowBox[{"U", " ", "=", " ", "p"}], ";", " ", "\n", RowBox[{"U1", " ", "=", " ", "mk"}], ";", " ", "\n", RowBox[{"U2", " ", "=", " ", "ml"}], ";", " ", "\n", RowBox[{"T", " ", "=", " ", RowBox[{"RotationMatrix", "[", RowBox[{ RowBox[{"-", "T3"}], ",", " ", RowBox[{"{", RowBox[{"1", ",", " ", "0", ",", " ", "0"}], "}"}]}], "]"}]}], ";", " ", "\n", RowBox[{"p", " ", "=", " ", RowBox[{"U", ".", "T"}]}], ";", " ", "\n", RowBox[{"mk", " ", "=", " ", RowBox[{"U1", ".", "T"}]}], ";", " ", "\n", RowBox[{"ml", " ", "=", " ", RowBox[{"U2", ".", "T"}]}], ";", " ", "\n", RowBox[{"U", " ", "=", " ", "p"}], ";", " ", "\n", RowBox[{"U1", " ", "=", " ", "mk"}], ";", " ", "\n", RowBox[{"U2", " ", "=", " ", "ml"}], ";", " ", "\n", RowBox[{"T", " ", "=", " ", RowBox[{"RotationMatrix", "[", RowBox[{ RowBox[{"-", "T2"}], ",", " ", RowBox[{"{", RowBox[{"0", ",", " ", "0", ",", " ", "1"}], "}"}]}], "]"}]}], ";", " ", "\n", RowBox[{"p", " ", "=", " ", RowBox[{"U", ".", "T"}]}], ";", " ", "\n", RowBox[{"mk", " ", "=", " ", RowBox[{"U1", ".", "T"}]}], ";", " ", "\n", RowBox[{"ml", " ", "=", " ", RowBox[{"U2", ".", "T"}]}], ";", " ", "\n", RowBox[{"U", " ", "=", " ", "p"}], ";", " ", "\n", RowBox[{"U1", " ", "=", " ", "mk"}], ";", " ", "\n", RowBox[{"U2", " ", "=", " ", "ml"}], ";", " ", "\n", RowBox[{"T", " ", "=", " ", RowBox[{"RotationMatrix", "[", RowBox[{ RowBox[{"-", "T1"}], ",", " ", RowBox[{"{", RowBox[{"1", ",", " ", "0", ",", " ", "0"}], "}"}]}], "]"}]}], ";", " ", "\n", RowBox[{"p", " ", "=", " ", RowBox[{"U", ".", "T"}]}], ";", " ", "\n", RowBox[{"mk", " ", "=", " ", RowBox[{"U1", ".", "T"}]}], ";", " ", "\n", RowBox[{"ml", " ", "=", " ", RowBox[{"U2", ".", "T"}]}], ";", " ", "\n", RowBox[{"Clear", "[", RowBox[{"v", ",", " ", "v1", ",", " ", "v2"}], "]"}], ";", " ", "\n", RowBox[{"v", " ", "=", " ", RowBox[{"Table", "[", RowBox[{ RowBox[{"Join", "[", RowBox[{ RowBox[{"p", "[", RowBox[{"[", "i", "]"}], "]"}], ",", " ", RowBox[{"{", "1", "}"}]}], "]"}], ",", " ", RowBox[{"{", RowBox[{"i", ",", " ", "1", ",", " ", "P"}], "}"}]}], "]"}]}], ";", "\n", RowBox[{"v1", " ", "=", " ", RowBox[{"Table", "[", RowBox[{ RowBox[{"Join", "[", RowBox[{ RowBox[{"mk", "[", RowBox[{"[", "i", "]"}], "]"}], ",", " ", RowBox[{"{", "1", "}"}]}], "]"}], ",", " ", RowBox[{"{", RowBox[{"i", ",", " ", "1", ",", " ", "P"}], "}"}]}], "]"}]}], ";", " ", "\n", RowBox[{"v2", " ", "=", " ", RowBox[{"Table", "[", RowBox[{ RowBox[{"Join", "[", RowBox[{ RowBox[{"ml", "[", RowBox[{"[", "i", "]"}], "]"}], ",", " ", RowBox[{"{", "1", "}"}]}], "]"}], ",", " ", RowBox[{"{", RowBox[{"i", ",", " ", "1", ",", " ", "P"}], "}"}]}], "]"}]}], ";", " ", "\n", RowBox[{"Q", " ", "=", " ", RowBox[{"{", RowBox[{ RowBox[{"{", RowBox[{"1", ",", " ", "0", ",", " ", "0", ",", " ", "0"}], "}"}], ",", " ", RowBox[{"{", RowBox[{"0", ",", " ", "1", ",", " ", "0", ",", " ", "0"}], "}"}], ",", " ", RowBox[{"{", RowBox[{"0", ",", " ", "0", ",", " ", "1", ",", " ", "0"}], "}"}], ",", " ", RowBox[{"{", RowBox[{"x2", ",", " ", "y2", ",", " ", "z2", ",", " ", "1"}], "}"}]}], "}"}]}], ";", " ", "\n", RowBox[{"p", " ", "=", " ", RowBox[{"v", ".", "Q"}]}], ";", " ", "\n", RowBox[{"mk", " ", "=", " ", RowBox[{"v1", ".", "Q"}]}], ";", " ", "\n", RowBox[{"ml", " ", "=", " ", RowBox[{"v2", ".", "Q"}]}], ";", " ", "\n", RowBox[{"p", " ", "=", " ", RowBox[{"Table", "[", RowBox[{ RowBox[{"Take", "[", RowBox[{ RowBox[{"p", "[", RowBox[{"[", "i", "]"}], "]"}], ",", " ", "3"}], "]"}], ",", " ", RowBox[{"{", RowBox[{"i", ",", " ", "1", ",", " ", "P"}], "}"}]}], "]"}]}], ";", " ", "\n", RowBox[{"mk", " ", "=", " ", RowBox[{"Table", "[", RowBox[{ RowBox[{"Take", "[", RowBox[{ RowBox[{"mk", "[", RowBox[{"[", "i", "]"}], "]"}], ",", " ", "3"}], "]"}], ",", " ", RowBox[{"{", RowBox[{"i", ",", " ", "1", ",", " ", "P"}], "}"}]}], "]"}]}], ";", " ", "\n", RowBox[{"ml", " ", "=", " ", RowBox[{"Table", "[", RowBox[{ RowBox[{"Take", "[", RowBox[{ RowBox[{"ml", "[", RowBox[{"[", "i", "]"}], "]"}], ",", " ", "3"}], "]"}], ",", " ", RowBox[{"{", RowBox[{"i", ",", " ", "1", ",", " ", "P"}], "}"}]}], "]"}]}], ";", "\n", RowBox[{ RowBox[{"tpo", "[", RowBox[{"[", "k", "]"}], "]"}], " ", "=", " ", RowBox[{"mk", "[", RowBox[{"[", "1", "]"}], "]"}]}], ";", " ", "\n", RowBox[{ RowBox[{"tpu", "[", RowBox[{"[", "k", "]"}], "]"}], " ", "=", " ", RowBox[{"ml", "[", RowBox[{"[", "1", "]"}], "]"}]}]}], ")"}], ",", " ", RowBox[{"{", RowBox[{"k", ",", " ", "cj"}], "}"}]}], "]"}], ";"}], " "}]], "Input", CellChangeTimes->{{3.5805627434274626`*^9, 3.580562810959981*^9}, 3.5805694015595512`*^9, {3.5806183825128503`*^9, 3.580618387208459*^9}, { 3.580618476471815*^9, 3.5806184811986237`*^9}}], Cell[CellGroupData[{ Cell[BoxData[{ RowBox[{"MatrixForm", "[", RowBox[{"Table", "[", RowBox[{ RowBox[{"Join", "[", RowBox[{ RowBox[{"{", "i", "}"}], ",", RowBox[{"{", RowBox[{"u", "[", RowBox[{"[", "i", "]"}], "]"}], "}"}], ",", RowBox[{"t", "[", RowBox[{"[", "i", "]"}], "]"}]}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "n"}], "}"}]}], "]"}], "]"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"x", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"t", "[", RowBox[{"[", RowBox[{"i", ",", "1"}], "]"}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "n"}], "}"}]}], "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"y", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"t", "[", RowBox[{"[", RowBox[{"i", ",", "2"}], "]"}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "n"}], "}"}]}], "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"z", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"t", "[", RowBox[{"[", RowBox[{"i", ",", "3"}], "]"}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "n"}], "}"}]}], "]"}]}], ";"}]}], "Input", CellChangeTimes->{{3.580562877166497*^9, 3.5805628794441013`*^9}, { 3.580568208578656*^9, 3.580568230340694*^9}}], Cell[BoxData[ TagBox[ RowBox[{"(", "\[NoBreak]", GridBox[{ {"1", "\<\"C\"\>", RowBox[{"-", "0.8821070892659999`"}], RowBox[{"-", "0.774562782606`"}], RowBox[{"-", "0.384005551282`"}]}, {"2", "\<\"C\"\>", "1.553566421312`", "0.708006632886`", RowBox[{"-", "0.425407558216`"}]}, {"3", "\<\"N\"\>", RowBox[{"-", "2.6152296059199998`"}], "0.37684726919399997`", "1.3636716350240001`"}, {"4", "\<\"O\"\>", "3.4526238883`", RowBox[{"-", "0.0221266127614`"}], RowBox[{"-", "1.9264811706999998`"}]}, {"5", "\<\"O\"\>", "1.7886955788619998`", "2.5540213807799996`", "0.896743017136`"}, {"6", "\<\"H\"\>", RowBox[{"-", "4.261634486159999`"}], RowBox[{"-", "0.625289546414`"}], "1.391662256536`"}, {"7", "\<\"H\"\>", RowBox[{"-", "1.8381610466379998`"}], "0.383251550608`", "3.12753432452`"}, {"8", "\<\"H\"\>", "5.0214933107599995`", "0.9328424529139999`", RowBox[{"-", "1.9531452045599997`"}]}, {"9", "\<\"H\"\>", RowBox[{"-", "1.729991240672`"}], RowBox[{"-", "0.781785315378`"}], RowBox[{"-", "2.3086782541999997`"}]}, {"10", "\<\"H\"\>", RowBox[{"-", "0.489242502496`"}], RowBox[{"-", "2.7511953916199996`"}], "0.21811784409799997`"} }, GridBoxAlignment->{ "Columns" -> {{Center}}, "ColumnsIndexed" -> {}, "Rows" -> {{Baseline}}, "RowsIndexed" -> {}}, GridBoxSpacings->{"Columns" -> { Offset[0.27999999999999997`], { Offset[0.7]}, Offset[0.27999999999999997`]}, "ColumnsIndexed" -> {}, "Rows" -> { Offset[0.2], { Offset[0.4]}, Offset[0.2]}, "RowsIndexed" -> {}}], "\[NoBreak]", ")"}], Function[BoxForm`e$, MatrixForm[BoxForm`e$]]]], "Output", CellChangeTimes->{3.5808786386023326`*^9, 3.580878763433752*^9, 3.580885027050288*^9}] }, Open ]], Cell[BoxData[ StyleBox[ RowBox[{ RowBox[{"(*", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{ "--", "-"}]}]}]}]}]}]}]}]}]}]}]}]}]}]}]}]}]}]}]}]}]}]}]}]}\ ]}]}]}]}]}]}]}]}]}]}]}], "*)"}], "\[IndentingNewLine]", RowBox[{"(*", " ", RowBox[{ RowBox[{ RowBox[{"next", " ", "O"}], "-", RowBox[{"atoms", ":", " ", RowBox[{"2", " ", "doubly", " ", "occupied", " ", RowBox[{"LP", "'"}], "s", " ", "C"}]}]}], "=", "O"}], " ", "*)"}]}], "Text"]], "Input", CellChangeTimes->{3.5805692098664145`*^9}], Cell[CellGroupData[{ Cell[BoxData[{ RowBox[{ RowBox[{"coco", "=", RowBox[{"{", RowBox[{"{", RowBox[{"1", ",", "5", ",", "4"}], "}"}], "}"}]}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"oj", "=", RowBox[{"Length", "[", "coco", "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"rlo", " ", "=", " ", "1.125"}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"tplo", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"{", RowBox[{"0", ",", "0", ",", "0"}], "}"}], ",", RowBox[{"{", "oj", "}"}]}], "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"tplu", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"{", RowBox[{"0", ",", "0", ",", "0"}], "}"}], ",", RowBox[{"{", "oj", "}"}]}], "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"Okk", "=", RowBox[{"{", RowBox[{"{", RowBox[{ RowBox[{"-", "1"}], ",", "1", ",", "1"}], "}"}], "}"}]}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"Okl", "=", RowBox[{"{", RowBox[{"{", RowBox[{"1", ",", "1", ",", "1"}], "}"}], "}"}]}], ";"}], "\[IndentingNewLine]", RowBox[{"<<", " ", "\"\\"", " "}]}], "Input", CellChangeTimes->{{3.580562925042981*^9, 3.5805629261505833`*^9}, { 3.5805629605642433`*^9, 3.580562967631056*^9}, {3.580568164180978*^9, 3.580568202791046*^9}, {3.5805686666422606`*^9, 3.5805686780146804`*^9}, { 3.580569179758362*^9, 3.580569183361968*^9}, {3.5805692286176476`*^9, 3.580569234077657*^9}, 3.5805700740611324`*^9, 3.580638565137494*^9, { 3.5806386331068134`*^9, 3.5806386570372553`*^9}, {3.580657362808104*^9, 3.58065736617771*^9}, 3.5806574924755316`*^9, 3.5806575332852035`*^9, 3.5806576410189924`*^9, 3.5806577022335005`*^9, {3.5806612553235073`*^9, 3.580661259535515*^9}, {3.5808363972905216`*^9, 3.5808364376321926`*^9}}], Cell[BoxData[ RowBox[{"{", Graphics3DBox[{ {RGBColor[1, NCache[ Rational[1, 3], 0.3333333333333333], NCache[ Rational[1, 3], 0.3333333333333333]], Opacity[0.5], SphereBox[{1.1581324057156968`, -0.5984164860957399, 0}, 1.125]}, {RGBColor[1, NCache[ Rational[1, 3], 0.3333333333333333], NCache[ Rational[1, 3], 0.3333333333333333]], Opacity[0.5], SphereBox[{0.06082870142202311, 1.302180029444205, 0}, 1.125]}, {Opacity[0.5], SphereBox[{-4.455667887121804, 0, 0}, 0.2674]}, {Opacity[0.5], SphereBox[{0, 0, 0}, 0.1786]}, {Opacity[0.5], SphereBox[{-1.7386263470632979`, -3.7885312647061733`, 0}, 0.1786]}, Text3DBox["1", {-4.455667887121804, 0, 0}, {1, 0}], Text3DBox["5", {0, 0, 0}, {1, 0}], Text3DBox["4", {-1.7386263470632979`, -3.7885312647061733`, 0}, {1, 0}], TubeBox[{{-4.455667887121804, 0, 0}, {0, 0, 0}}, 0.02], TubeBox[{{-4.455667887121804, 0, 0}, {-1.7386263470632979`, -3.7885312647061733`, 0}}, 0.02], TubeBox[{{0, 0, 0}, {-1.7386263470632979`, -3.7885312647061733`, 0}}, 0.02]}, AspectRatio->Automatic, Axes->Automatic, AxesLabel->{ FormBox["xl", TraditionalForm], FormBox["yl", TraditionalForm], FormBox["zl", TraditionalForm]}, Boxed->False, PlotRange->Automatic, SphericalRegion->True, ImageCache->GraphicsData["CompressedBitmap", "\<\ eJztW3d0VNed/oLABjtuOI7jxHGIE6dtspvd2KlnT3KcrEs2xqajggrqxXSD UAGT47VVUBv1igoCUWR6FwgQEhICVEa9dyQhBIgm6ux339w38zSMtM6e/XPn nJ/ezKvf77u/et/VBy6rvNw/dlnl7eoy490VLsu8vF1Xznhn6QrusvkagGxK 1AyI7wZ+lX+yYTAYxMGvuvESm8ni2l8bd3grGxsotzMod1UP+VgcEvKW8ZCv lUPPW9n3/f/V6QpITB5ziJ+nTdh5mYpVfCaJP69r9FF2vGBFsx8YvwWbThpv xwoJYXR0FKdOnUJubi5u3rw5dXzQS5XNk6Yr5s+fj3fffRc7duxQTnd1dcXP jad+YHraa8qOpzAwMIDQ0FDlgoMHD6KgoMB0A/FbfK+oqPgn4/V/s87Pt5Uv 0x5DILbiAeLo9evXhR6kzKiI+L1hwwZl38+MN/qVCZ0FzTZmVh979stSEctn C/Di3uKo2C9Y4O8p8vHqLvHrp8Z7vWll2CZZof1560BeUr5MMTG6ZMkSBURn ZyfUp5JJEyh1n2RY+fUT483ekidon6Aimm796dPHMQJxZ6k6ntGYljAOuf8n /yfqP6d8eWK8cVDvdOXKFdNVX5d3amhoUE7bs2ePwPSTx6xhyhhrUL+/aDrh WQvqxbPFVlD/shWaf2S8x++saPfaBDz29vYiJiYG37JiwvKWvzVh+u7EfHzX ih2+YbzHPCuGJE5JSkrC9yyig/gQmrzy30xx6lVlx9RxvUJA5/fvyUfJn4qW qkY/1AyDhVm8MrFuP7aim4xuvzAhtLFC/jc15Iu4JzT39/cfY8Q/ldcJZtTx nGa660taBxp78+lfzUDFIfFMszuOHeinrPAxwVPHcwvx4QA/IS9Rg4IQlT7B gDhdaD55Qt6+oRn+8TxzqolVcU+hofAOcUS4HZ//S3m1GqPEqfz+tJXnvWjp oc9MzO1vvgKPmvv+0cIHtflJXC72/d6KjT0xUWDGv0tbt0aDNimpQ6FGB3G+ QCCe9KRJ4ymmb0Z6JaCxFIiPeARv+Uf5dPXJanoUT3vWChVGRvEdK4desfBt LT2qb2dkZPxRAlJ92yIZPmflzsqvaeM/+WWNjpYU8vbvaQxXPMWsh/VUZjQB o/WOW129NE5AFiqJB4ntXzXDp5L6dSt+ai2dGQsrSerY01+0GFILolVPFCap +pJKgXAi1Xeftm6WE4D5tsm4XhiHcXFfho+P5K1bWlpMPkuk00zXS5/QfuTv pywf9awMpRMVUmpsmG2FcGsGNXV8W5qm0UzNdBp/sbXi38+YsErwb4xjG2I0 RLIW+cOac72vcW1xjrjWaACymB83kk23crc/SBO/3NmNpjOlaKG0Ua7y9zQ5 QGoxKMkyVhAymz85hgP1YSIqCy6ma73jVNxhnNUdxIVNRTLbPIMaPqpwSz52 hsRgH+UIpZBSRDlLKadcoFykDPDcG4T1pBV2zRHNWOGNW8FII1DtV5u6npej rvWi4vRadO5uRf+hBjTuLMGN3gFjonpBgZ5HWDsouykHKQWU0xL6eUolpYZS T2mkNFNaKD1U+TZVUTOoNujYWPe45zQmb0Uv4cdk/hWz80xBef5VdBTexa2T XWg91YWBhjYYE+U3MMCnC/RCtksNDlGOS/JLJfHVlDpKE6WN0kHpDqUGlF65 bUvKUvsBYQjiI3idWJFvSUeyNB11RNR0y2RgPFfVqnj3ICrO3UFf9Q0M6rvR d+YM/kW5ZDpOkFetVl9SDliMi6qVGJNmom+ndAltwmLQHx6DwY0xNhjaGENL 6EnJwpXqehN6gUngFHU0LW9iBV+aOKdOsWKBL2sscHtaEwpP9qDiTCtqajrR MGjAw/5h3Bu6+XM5hkdTsx7TVnWik5SSEB0dSIcqSl1ILLWNRXtYLLrDY9G3 MRYDEToMUa5G6nA9klqPRAmtz7sswbDerLWKUCasSRNq/aImKlir28vLy2WY skF8Sj16L9/SWL0Nbl+9i0tF9XjY2iwr2G/iwGdhJj1Vj9uj2KuO9hqLMyFx KKNUhMTT2+LRGBaPtvB4dG2MR19EPAYj43ElKh7XouJwIzoOt2JicSdGNwmj HEcbdK4KQO36UA2MKWNyw0QJ+Bmt1sbMKT5iIuJHcl92zpDpdJObDBvQVtEF w+CAzAM2uFTXgM0rAhQNJyl/X0Y+NdxPzY5Sq1OUsyEJOB+aiGpKfVgiWsKT 0BGRhJ7IJPRHJWEoOgnXYhJxg3Jbl4DR2ATci43H/bg4PIjjqK8JxMUFrqj7 NMRYlfOvGB21P7EIouaK0cYUyFWjF34pPuJSUxNng/3l5jJJDdRV7QaMDl7D cGGlbKV+gGwHV2xZESjHVIdt1HIXNTxIDY+HJDIGJXFMk1ARmoya8GQ0bkxB W0QKuiJTcCk6BYMxKRjWpWAkNgW3YpMxGpeM+/FJeBifiIcJCXiUEI/+tetQ beeGSlsXjNTWm4oAi5ipVu7jVOBPSF20u4UPi49q2ar25d1m7afJfSOjBlwq roGhqRUzlH1v4MhnIdhCBrYqDMRS+3hadQKtOhGHqXVhSDKKQ1NQHpqKqvBU 1G1MRXNkGjqi0tATnYaBmDQM6dJwLTYNN+PScCc+FfcSUvEgMQWPKIakZEoS BgI/hd7BE3p7V1y0dTIFMbXi05r5dKmwlTJWM4ehIcaUvbT71Rkw7VTJD+V5 bTfM7KidWc+IAQ3ne/Go/4qcvvgecu1dsNXBDXkrgslOPGNbImNbEmNbMj0h hZ6QirOhabgQng79xnQ0RKajNSoDndEZ6NNlYDA2A8NxGRiJz8DthAzcTUzH g6R0PExKgyFZSCoMKSnQO/tB7+gN/SIPigv68ndJrzAXF4KZF76CfTxh2i04 1cR5NQwM3Tcrr5Z194Zu4PbwKG5UNsjEPgPV+bux1X4x8hw8KN7IC46gaSTT OVKYylKZytJQFJqOsvAMXNy4CTWRm9AYtQltMZno1mXiUmwmhuIycS0hEzcT M3GHcj9pEx4mb8KjlAwqTklNR9uyQOgZ6RUSnLwobmj9/As1QqndibkwGk// yaYgoQZINQoK/lT189IHyMaArJ2M+65dfYjec00wdHfIcmAGNts5Ic+eY+/g RfFFnudajn8q65M0xvt0HA/NwJnwTTi3MRMVkZmojcpCU0wW2nVZ6InNxkB8 Nq4kZON6YjZuJWVjNDkLD5jGH6UKyYQhLRPtK9ZB77oC+sXLKB+TBh8KbcDJ RRsUNV3uV2DAIkKosUZ8hC2pPOw8YT6uZo22AQMqS/thGL4qZ5G+j612zuTB nRz4UD6mLMV2zyDsCY7F4dBNOBGWieKNWSiPzEJlVDbqYnLQrMtBR1wOeuNz MJCwGcOJmzGStBm3k3NwNyUHD1NzqH8ObkclotF9NWrdP4HebSW5WE5ZSqEp LKYpuLiif9eXpmwlpjhVX3jOamZ4rFU1Bw01T4gmQhiVGipPN5mJeEnuu3PX gLrDFRgtr5HkvI7+2jqSQX+w96TQIOyXUJZhh/1K7HFYhSMrw1G4MRvFETko j8pBVcxm1Ok2oyU2F53xuehLyMVgYi6Gk3MxkpKL26m5uJfGbRQTyarP0OLh j0aPNajzWA29+yoSQsNwo2G40TDcaBiu7hjYs1tbqat+8eyEVmEjs4Bl1FRJ EYzW1NSMyR/1w2ZS1LnfodsGdJ9rhqGjR3rOS6je+SXy7Fwp9BJ7P8pSbLNf jp32q7DX4RMcWbQGhU7+KPb7DOVro1D1eSrqY7egJX4LOhO2oC9xKwaTt+Jy RBoGN7AK/LuoObo8AxmXOzwD0Eqva/L0JylroPeglbjTSjxoJR60EndfiicG 9u4xZQBt2S9ZUZziSXNYmGqVCDWRMiGpHnLprpkDdWKjnh7y6NIQ7l0ekRb4 OvQ7dyHPlh5ixyBpRw+xW4ZtdiuQLzhYtBpHHP1R6LwWxS4BKF8ciErXIA5o EOrcgzngwRz4YOoZjHZKh1cwuijdXkHcBvF3IFq9AsjBWtR5kgNPGocnjcOT xuFJ4/Ckp3h4CQ7U0Rf2LfsCQYN5zlPmTmVjA7NlqBRMshI9tM4kwpA6q3q2 uM90zqtyn0ggnQV1uN/YIOeNNNzYMnrYLZHcrEQ+bWMvbeOIk8pNoJEbt2DU kJc6D8HNOjR7riM369DutY5crFO46fIWIrgJQhv5afIiN17+qBHceNFGvMiN F7nxouN4kpt9e9T3flqnUROsVsUpX8GRHrcf1egE65pEm5XdYzrtNbmvn37V er4dhv5LcvqFHO0gRwsFRwwqtuTIdjl5WsnAslpytJYcBUiOglBBjvTkqPdT HXoo3ULC0xR/ag1LQ8s6HRqD2S0HRaODPLV6C44CFI70XrQhb3LkTT/yJkfe 5MjLmxztVTnSlmJTLDgy82aVPqMFWZ+m1HZrmrysGtShCvPpM+S+quZHGB0Y huH6TTkHxihcU4e8BSRrIclaSLIWSrIcVmOP4xocJlkn6GhnaEw9n0bjQdpm jDLS3mTEvcrIeznRGIlFRG6O3YxaRuiK6ByUReagiNG7IDwLZ9dGoM57LfQ+ JMuHZPmQLB8GHR+S5e1lJmuyadLA4r2olgAbDV9PWLid8ZfZ8lRixEdEJNWU Ll4ys6M2raKc7yrU42Fdk2xwvo+8+WRmAV1tgcrMKmwnM7vJzCEy07Y+EgPr PsdA8Bfop/QFhaA7IAQda0PQ4h+C+jX8HpuDJl02aqOzUcGEXhqRhdPhmTjG ZL8/JIOtYDpOrA2F3pfM+JIZXzLjK5jxRv++vVCpEcla6CN9bgJqrB0yvx7Q 2JM2W6mG03nbTI1a33dfZ/ou7cKjvkF5jxnInccsNX8sNdtIzd4Ffmhb+glq WHrWUhpYhzcs8kY9651ae6ZdOx9ULvTBBdJaOt8bRXO9Ubb8v3AxIhOlrP9O hWWwF0hnT5CGnawP81ge79sQBb0fqfFbplBT7e39tFTlq/bz/yg1av4SDb9K zdX7D00X/ViOyv3L1xmo7+ByeYM5D7xGZpi3FixD9mw/ZL/joBThtY7uqHf0 QCO7kib2bk0sfBqZ5xtsvVC3kNXZAi9UzvfC+bmeODvHE6dneeLYhx447rcB J8nGEbKxl2yIpiGPXVOe6KgDPjOx0hoVpX13bdn6P6FlYJxmx6y/mqBEQ2kq 9Tddwd27Rp6NiyN+wFL/AbqKG1nEtCp7tsz1Uq5N/JM9sv9sq7RfNYsWo36R K5V2QzNbgBaWvy127mi2JRkLPVA/3wM18zxQNdcDF+e4o2y2O87MckfhTDcc /sAV+1kAHaLSu6m0aBmF4nkhccr0gt5vKaqpfN+B/TIBTHlsYk5kqGkTam+9 1VFPUPXPP212jZ9LN2hlAVN1sgtHfQOVm4b/aj72vu0I/d8Wo26BMxrZ8jbb uaDFdjFabV3RstAVlXOcUTHbCVUU/SwnVM9hEz/bDedmuaLko8U4+eFiHJ3p gn0znZE9czEjRIIykSAmFITOYmrleMCnuOjra3SDsa/TNC4x9X/W2sIZfib3 FbeZdf1n5e8rOBSeoJyr+6Ud2m1XoMthOVoYBhptHdG80BktC4RwvOe6UB9n VM1yRg23ddS3nlI9x4U6ulBHF5z8yBlHP3LCgY8csfX9BYh/11bRzUbRzgZH A9bjelOT8mS1q9Za9ZOaysJs3so3VYWma2YVfmE6yoY05P0AhL/phS6PT9HF AqCZnXLD/EVonO+IpnlOFGdcIM7K2S7QU2qJu4E6NVKa5jqjjNiLOW4nKUdn LcL+WQ7In2WP6Df/DN1781QV6qJ1puerKqjvdsRYSRXUd8aX71la12vYn1yk YE76OA8hgcWIeMcfRfNWotGVTZ6LN2rnOqB+7iKic6Q4oYZIq2Yv5taV+zky HJ2meYuhJ/KztLai2Y44MXsRDs92wN45Dtj6t3nQvfVnRL35NrJWBivA8z8N Uft44USqVVmgLT3VZkL7U+l3BVkXsXV7I84fvIrN/qHY6uAqO8ZvIyZoH+Lm BqCIrX85+a0iihpKLRHVUWqFL8wWtuOG+nluHAtqQORl3F9MOTnHEQVzFuEg ZRe13vQfH0H3678Q/dtI+Os8BflwY9N3xqLctueBhRe/gJLtXSg51oaqkrvo vWU8dom96BZlbsYNeWwF8pRpu0TsYsQ57uCHkpmOKP/QERW01ipa7SRU8+/z yvdKWkElea+gKGjnOOE05TjH5DBlDyV35kLofvsudL95h/IXZP/pfbQeKXh1 LNpj1ZZVyWTUMK+cP3wdGZFnoK81TJGG8dhkEnuZnQyRe5gfDjNPnPBZh9Mf OKF0phPKGUbOf0ih2Z6nS56nS56jnKVLFlNO0aSPUw5zWPbR/LfOtEPs796H 7nfvKaCz3/4AekeG7c+/sABcPWgGrK4Bai5vR1XZPWQlVqC6wzBVAs61s5j+ cViCnWxLRZo/GpqupP2iwCicclyGUx+64AxjRImIFbSJYkoR2T1FKy6kHJvn QrAu2EvJeW8e4n7/n9D9/q/MN7NRtMDNOO3j7IFqJ2cLwL2jZsCvSsAHUkug rzegZEcPBq8anpbamOZp7Mmu/cdKJ57PRLTffiWOrQzD6fXxKGMpVxGZpZR2 5cv/jooVf0fBbFcaqiuO0f2OUA7RBXfPXIS89xYg5Q8f4DAVO8jRqBHTEWJ+ ZvESiq+cn1mMkfo6WFjxyL27JtSvSNSFm6uxJb8RF46NoP+m4VmJOs/WhZXY 2AmVfPsVOOCwCgWLPkERC9cy5zWo8I9EzdpINAZEoTUoCp3BUehZF4X+9VEY pHR5rEU3pcvDH+3ua9DivhoN7qzqTBMpS+VEirdxImX3LhW1ukIlL+saRm8O Kr/UKY/S/Es4e7wT1eX35ZTHDOOUh62c8rDzoyzFdrvlhL2SsD/BcbZsRU4C 9lpUuLCLWByAele2YG6BhBVIeIHo8Agk1EBCFhKAbrb3HYTf4rEGDR6rUeOx yjjV4U7C3Um4Oy3E3UPM/1ig3l1sOY03GbX0wYvHbyAj5iz0jYZvqMB3EPhC mrQtLcTWOE+x3W4FvrRfhQOLVuO4owDuj3MEXknQNQRdT9BN7kEEHoR2jyB0 egahi9JNV+ihdHsGoIPgWzz90UCfrhVzNJ4E7kngnuTck5biIeZoLIGXdZqB q4shW8q7UH3hIU7m1qKyy/CyBF5lAu5jBG5rBL7L/hMcFMAJuoigz7Hvq2Tf p1eABxmBewSjjcA7TMApXoHKFFM7m+IWLyNw4+TBKjl5QOBefgTvKSYPLIBr Xx6oa0EPpZdB32xA2a4BDFw3fEce3ErnzmPvoDSqBJ1nu5Jsf6KwXSBBlxFw hasAHYTe9dEM1T3roslIF/92BEejjdLMTr6BwaaZfYcR9Fo0iBkPL4L2Jmhv gvYmaG+C9rIGevj+IxPopyToU1sbsDmfTdrJW7h0y6C+9Ng6321MD6lO1+yn XRc4+uO0M+11XaQymT2anI2bSdm4mpCNwfhs9MZlo529Y2NMFvRRWbjAJqmE vWNh2Cac/DQeF5ZvQI0PQfsQtA9B+xC0j5/SVY801Ksu+Za5NWHvW9qI4kPl 6G8fkkl9MvS08HN7LqO0sBfVlQ9fl0G7YH04Oxla93xCX7Bc4Xsnoe8j9Nbg cOW1g3j9cC9pE24nZmIkIRPD8ZkYiMtEjy5TeXXRELUJ1RGbcH5jBooZ5E+w tzvIoL+LWWr/hhh2LoTuS+i+hO7rx97OSwbtX8vaVny2J+zD6bgDiFnfgPKo fbiYWay+r6wn9orTt5ERdw76VsMbaobcvhdb5xH7PGMnJrAX+q6DITlFeU/0 KCkNDxLTcTchHbfi03E9LgNDsRm4pMtAV3QGu6l01Eeko2pjOs6FpaFIeUVD zMyw+cy022QjUroyUGlCBPbmqIgx2J9SsBcllqElpxLHN7egZ0cp6jKP4nTU UeirH6EorxmDVwzGCuq7yJ3DGDiXMXD+MpygVxmSEpXXfYbEZDxMSMG9+BTc jk/FjbhUXNWlYjAmFb3RqeiITEVzRCpqw1NREZaCUuVlmniplsSWMVF5BZkn O4h9G0Jl1+SHkcZGmQflwp2pqDpjnDIpz+5A774B6Hd04+K2Kuizy9DWPmys TL+Fqm37sWWOHyleioEvwvAoIQ6P4hOU17T34xIxGpeEm7FJuKZLxlB0Mvqj ktEdmYy2iGQ0hCejOiwJ54muhOgKKYeIcDcRbjP2dZNkDV260h/N0TGahG0C Wn2yXgF6Yfsg+o5dR++ZmxgsvoKmE80YaOlQKn68hKxZvsiduwT3Y2PwIFbH bSzuxsbhji4et2LicT0mAcPRCRiMTEBvRAI6NiaimY1OXWgCKgmqjKCKKAUE tp/0iTf3kyW6Y5omZczAGyd9S7Z3orWgD/3Fl9Bb0oe6kgb0tLYYmxExIa5v IrwluB0jJunv8O/zuE1lb7BxuB4Vi+HIWAxGiCUdcegKj0NrWBwaCKOaMM5T SignCecwZY9x+YSKrEbTe2h5U1/g7EhrRMneRlQVNuHi2UZU61vlWhsb7A+M xnBEjFg5Qlji73O4yr9XIpQ1NOgLj0F3WAzaQo1rn2rkMq5SuRZHrMnZLxoJ yjYFjRGTWMOjYjKu4sJvpA93dt1CZc0Q6luGMDB861+V3dNRQlNWVu5QLstt f5hxRU9nqHHdkkBQK1dknaOcoZyQa552GRFYA2CMzvhY5svWg4XKCqgusQqK 0klpl2u6GqSOFfIJxXIp22HKXuMKHWtPMBbEWCL7v5ud3ejk4UaJuV7irpLs lWmwH5brYDigkzR3Fku7xM3kf9gsUzZPY4S7+8+UoomnlMtxOCNXChXI9Wu7 5UqiSWJ1m1yX/w//s9T/b6xv8LX/Bo24x+8=\ \>"]], "}"}]], "Output", CellChangeTimes->{3.5808786386179323`*^9, 3.5808787634493523`*^9, 3.5808850270814877`*^9}] }, Open ]], Cell[CellGroupData[{ Cell[BoxData[ RowBox[{ StyleBox[ RowBox[{"(*", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{ "--", "-"}]}]}]}]}]}]}]}]}]}]}]}]}]}]}]}]}]}]}]}]}]}]}]}]}\ ]}]}]}]}]}]}]}]}]}]}]}], "*)"}], "Text"], "\[IndentingNewLine]", StyleBox[ RowBox[{"(*", RowBox[{ RowBox[{"next", ":", RowBox[{ RowBox[{"O", " ", "atoms", " ", "in", " ", "C"}], "-", "O", "-", "H"}]}], ",", RowBox[{"C", "-", "O", "-", "C"}], ",", RowBox[{"O", "-", "O", "-", RowBox[{"H", ":", RowBox[{"two", " ", "doubly", " ", "occ", " ", "LP"}]}]}]}], "*)"}], "Text"], "\[IndentingNewLine]", RowBox[{"(*", RowBox[{ RowBox[{"Clear", "[", "coch", "]"}], ";"}], "*)"}], " ", "\[IndentingNewLine]", RowBox[{"(*", RowBox[{ RowBox[{"k", "=", "0"}], ";", "\[IndentingNewLine]", RowBox[{"For", "[", RowBox[{ RowBox[{"i", "=", "1"}], ",", RowBox[{"i", "\[LessEqual]", "nc"}], ",", RowBox[{"i", "++"}], ",", " ", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"conns", "[", RowBox[{"[", "i", "]"}], "]"}], "\[Equal]", RowBox[{"{", RowBox[{"O", ",", "C", ",", "H"}], "}"}]}], ",", RowBox[{ RowBox[{"k", "=", RowBox[{"k", "+", "1"}]}], ";", RowBox[{ RowBox[{"coch", "[", RowBox[{"[", "k", "]"}], "]"}], "=", RowBox[{"conn", "[", RowBox[{"[", "i", "]"}], "]"}]}]}]}], "]"}]}], "]"}]}], "*)"}], "\n", RowBox[{"coch", " ", RowBox[{"(*", RowBox[{ RowBox[{"=", " ", RowBox[{"{", RowBox[{"{", RowBox[{"4", ",", "2", ",", "8"}], "}"}], "}"}]}], ";"}], "*)"}], "\n", RowBox[{"hj", "=", RowBox[{"Length", "[", "coch", "]"}]}], "\[IndentingNewLine]", RowBox[{ RowBox[{"k", "=", "1"}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"tpso", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"{", RowBox[{"0", ",", "0", ",", "0"}], "}"}], ",", RowBox[{"{", "hj", "}"}]}], "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"tpsu", "=", "tpso"}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"rlos", "=", RowBox[{"Table", "[", RowBox[{"1.125", ",", RowBox[{"{", "hj", "}"}]}], "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"Ok", "=", RowBox[{"{", RowBox[{"{", RowBox[{"1", ",", RowBox[{"-", "1"}], ",", "1"}], "}"}], "}"}]}], ";"}], "\[IndentingNewLine]"}]}]], "Input", CellChangeTimes->{{3.5804505432700443`*^9, 3.5804506082285585`*^9}, { 3.5804506582734466`*^9, 3.5804506742478747`*^9}, 3.5804507096443367`*^9, { 3.5804508095313125`*^9, 3.5804508306849494`*^9}, 3.5804510247492905`*^9, 3.5804511224366617`*^9, {3.580460502510331*^9, 3.580460514147952*^9}, { 3.58046055297642*^9, 3.5804605556908245`*^9}, 3.580460689991461*^9, { 3.5804610478404894`*^9, 3.5804610672625237`*^9}, {3.5804611544354763`*^9, 3.5804611697547035`*^9}, 3.580464611183148*^9, {3.5804885900917444`*^9, 3.5804886187021947`*^9}, {3.5804887019907413`*^9, 3.580488708293152*^9}, { 3.580489378080329*^9, 3.5804893866759434`*^9}, {3.580525866734337*^9, 3.5805259166232247`*^9}, {3.5805631086397038`*^9, 3.5805631825370336`*^9}, {3.580570223540595*^9, 3.5805702493586407`*^9}, { 3.5806379964384956`*^9, 3.5806380380749683`*^9}, {3.5806387478450155`*^9, 3.580638885874058*^9}, {3.5806574337414284`*^9, 3.5806574536002636`*^9}, { 3.5806575704444685`*^9, 3.580657571770471*^9}, {3.580661327068033*^9, 3.580661352574078*^9}, {3.5808135845458*^9, 3.5808135867142043`*^9}, { 3.5808215486825776`*^9, 3.5808217335741024`*^9}, {3.5808218309026732`*^9, 3.5808218355826817`*^9}, {3.5808218939111843`*^9, 3.5808219012431965`*^9}, {3.5808220335314293`*^9, 3.580822044498248*^9}, 3.5808220747623014`*^9, {3.580822182511691*^9, 3.580822188299301*^9}, { 3.580822277172657*^9, 3.580822306204308*^9}, {3.5808330031301603`*^9, 3.580833018558587*^9}, {3.5808330513810444`*^9, 3.580833055171851*^9}, { 3.5808330898975124`*^9, 3.5808330964027233`*^9}, {3.5808331624688396`*^9, 3.5808332352117677`*^9}, 3.5808336458980885`*^9}], Cell[BoxData[ RowBox[{"{", RowBox[{"{", RowBox[{"4", ",", "2", ",", "8"}], "}"}], "}"}]], "Output", CellChangeTimes->{3.5808786386335325`*^9, 3.580878763464952*^9, 3.580885027097088*^9}], Cell[BoxData["1"], "Output", CellChangeTimes->{3.5808786386335325`*^9, 3.580878763464952*^9, 3.580885027097088*^9}] }, Open ]], Cell[CellGroupData[{ Cell[BoxData[ RowBox[{"<<", " ", "\"\\""}]], "Input", CellChangeTimes->{{3.580460580931669*^9, 3.5804605820704713`*^9}, 3.580460952617922*^9, {3.5805326737704744`*^9, 3.5805326831460915`*^9}, { 3.5805328566027956`*^9, 3.5805328613452044`*^9}, 3.5805631967642584`*^9}], Cell[BoxData[ RowBox[{"{", Graphics3DBox[{ {RGBColor[1, NCache[ Rational[1, 3], 0.3333333333333333], NCache[ Rational[1, 3], 0.3333333333333333]], Opacity[0.5], SphereBox[{0.3902174777759308, -0.675877810268388, 1.153125}, 1.125]}, {RGBColor[1, NCache[ Rational[1, 3], 0.3333333333333333], NCache[ Rational[1, 3], 0.3333333333333333]], Opacity[0.5], SphereBox[{0.3902174777759308, -0.675877810268388, -1.153125}, 1.125]}, {Opacity[0.5], SphereBox[{-2.528386008784705, -3.109602217974876*^-16, \ -3.3592397712724904`*^-16}, 0.2674]}, {Opacity[0.5], SphereBox[{0., 0., 0.}, 0.1786]}, {Opacity[0.5], SphereBox[{0.9184290680295116, 1.5907596294937358`, 0.}, 0.5]}, Text3DBox[ "2", {-2.528386008784705, -3.109602217974876*^-16, \ -3.3592397712724904`*^-16}, {1, 0}], Text3DBox["4", {0., 0., 0.}, {1, 0}], Text3DBox["8", {0.9184290680295116, 1.5907596294937358`, 0.}, {1, 0}], TubeBox[{{-2.528386008784705, -3.109602217974876*^-16, \ -3.3592397712724904`*^-16}, {0., 0., 0.}}, 0.02], TubeBox[{{-2.528386008784705, -3.109602217974876*^-16, \ -3.3592397712724904`*^-16}, {0.9184290680295116, 1.5907596294937358`, 0.}}, 0.02], TubeBox[{{0., 0., 0.}, {0.9184290680295116, 1.5907596294937358`, 0.}}, 0.02]}, AspectRatio->Automatic, Axes->Automatic, AxesLabel->{ FormBox["xl", TraditionalForm], FormBox["yl", TraditionalForm], FormBox["zl", TraditionalForm]}, Boxed->False, PlotRange->Automatic, SphericalRegion->True, ImageCache->GraphicsData["CompressedBitmap", "\<\ eJztWmlsXNd5PSa1WpZkW3bttKmjxLXitEHQpila2y2KtohVAw36o4CB/jTU AAmKepEo1E3rtF5FUm4dSY49MkNJFEWK1EKRM8PhNsOdw224zpCc4b4NyeGM uEhcRFHS67nv3Tt8JGeo/mjzqw/4+N685d5zvv1e6UdvJP3kx//0RtJPj7xx 8PDRN97+yU+PHDv46ltHeSvxEQAXKckHIa41Xso/F6Fpmnj4f336B3FKFHO+ Ytz4sX7S7+hXQl7+9T/ScSWIB/vlS3fu3EFVVRWCwSB+13jpqH7aGX30+uuv 4/Dhw3A4HPqYCwsL+I7x6o+i431Tv7EboVAIKSkp+kfvvvsuRkZG9HtqkCNH jqiP/zj6MXHod+ShQ9+r39q2jgWP344Drq2tDVlZWfo5QX4qgIorcZ/gXzTG +JMN6hFHQgyVPRYbwG/qFzvWARCHIM0J1Ujz8/PR+RNN98Tr4v63jfFe0k/b 102iQO2LDeAZ/WJXFICYWJlHjCxmoeZ3y68FeTGpUDwfH/pfUcLTJiWoCYS1 xSS0trKdgiQNcGiT3bevs/tDiD8pXSyWX24wddS9lcqFG+6JBqWhQvxZDMJ7 o+Ae3yIMxDTi3jY5QnNz8/oR+ER9IxW/J8Zkv2Hg+NPonM+Z9KoiSRwykmI5 1wE5nXB8k651ZNvWYivmxC9FNfLcFmElUsObb76J39qgU/Hs0fiDvxzjUazg EdOIM39/w8TFpLrd8Sf5wy1pPrPBY5Q6zR4j2Ajzqbn7+/t1b5F63GLuWASf lnoUxjMHhmIkRn4hhh53Rl3g2fiDPxkn9YgJSOdFmUvMj6UGcTD+qPsfElZm mN+WCMQ98zvizKkOmtwqYS2Sd67z540xZM6OKo5+T95T84pfhovisAmu0rA4 xFBmm4rr3zflIZM25Ei/E/Wdr29IqRtVIOah5X5gchFxW7zKIeVwL2zQrTi+ FiesTp06FTXNKzG4rmUhI5sY3vmQcN6+rviKaYS3qZwhQKv3X5JEhOOI995/ /30BZV+MoY20JQ0fyx1jJ0iVM74lrRVpD2CGMllSh9GLVgQzrZikzJbVYakz gGVvAE9JVDdv3tSvpHp3RHWxMwaIxLUHMUHuj5NxBGVa4Xn98T7cnghjwFEH 33kr/Bes6MuwYpAyTKxjxDlxyYopSjjLipvZxE254/U/JWcUowu6azVhU/Xa IW1kvq3cZJfJITd/uc9EQTiIymLCK00dh4on8csIxCfQXVgHT3oB2s5Z4SW1 blILkFY/aQ1RRkhtnLQmKSFSC2dLepetmL9cgNVQ2DBzgu4ridH2RQyfEBvu 9hhxEKu12GEKG5Or79zUVKgaJK5VwVUY1hLDAXSSrPtXBWgi4RYS7iBhHwn3 kHAvyQ4I0iQ8SrJBkp2khLIlaRKezSnAfI5B+oCcR/qgPl8cvnHsvQXlP9jC J6N96m4MtfhRmVaAWnJqSLeimZzayKmTnLrIqSo1nbPU8O9u1PJv7cl0dFku Y5J8QuQTptwkH8FrjqI4iSyhqmAcTolRoyjMpkP+lk77vThFaUM/bO6QDklD l36Vj3ISrCbBOhKsOXMZFSnpuHHsBIHdOJbM9jPvWAquH03BVUru0WTkvJOM 7LdPoPDnp9Fz9jKmSSxCmcnJx7LPr0qkSLCq5ipfiWOUXfEN9V0JVOVVEeJq USNqjNDgd6UGi0imjGScp7NR9PPTCbAnJTP7FCal8CoFtqRUWCkFx1KRT8mj XCOnK++k4DI5XXo7Gfb3TpFTNsLksuTzRxOi3++POqGyy6PRK2mH78RxqoKC AvGxKoV2wiw6lQ1H0gkUHU9OQPHxFMIsPp7Kn4Y4CNNOsR0z4N44mkoTpOIq oea8nYKst5Jx8c0T6CbUBcJ8Uma2WF2W7LQPxXES2bkoswi9KhN8T96z/iKL 6E6g9HgyzVd6PEX8SWWyKD1+EiWUYkpR0klq+iTsx07CKjQsIevaJeRLhHyB kA9IHEKj5tQia69s7J6XAbjVCkt84Xa7jQaUeh0uKCGiE3ASplOAdB5PFX9O EmkZ/+pokyRSorRRCo4ayr1GlLlSsXmfZaOnpUeWdCNYle2N5lIutWPnSZFC RP00rxRU6H1fQp2ke/WnZcNFqC4BtVxAdelQBWAdLmEWC7jHpFIl1OuEeoVQ C4UL0ZUCzFFPy3HF/KY0JtE+F8cvxUFyr0jnET4vYnkw7TIaPjhDTCnQkbH8 ufhXwHOagDloZTtFAMsnKNu/nUHZ6ctwMpcUp+Wjr8X/jEkHqrkyQkouZXZv 8kdZUvWnInDW+rOnMZObr6fTMEWk18GvctDw/udChXAxXJyUMkopURVTdISM 8MqUc6g9k4N6pu8alqYKIiwjwn6q7hmpOpVgpKUNNzUiOyFW02fkMpXQ1q5k D2vOV8JpRVwJOk6n88/1157CHQburJ43mT/JZpoyxcIxQRlnYfRbctHy6Tk0 nTyHwEUbujNs8LLwtFM8LEKNZFNHNlVk02qvfVYSEcpUWzEWi0XPo4nRfAXT Ose09jefE80N0eaio59JQ20bCb9XGeMvZR+wWF6n17sZNjCirov6rlMjrTHW /hHKIPuAPvYDftbRrgtGTRW1VdTY+nSj5s6yJ1RrXnNzvrHBMVxJB6gbYTfW TKaOxKiJtpnIK7eTsYAf6ncfxwqNI9ov0YaJdmyayKcowUtGNzqcaXQzvUTf Q+Sia20n8hYi7yms+7o0hmrvpVdtgXsD2ribcv/je9s3GVDwe1W/u0/vsO6w 4xdHhLyGLDnoTqWjMVT8yef01rSf3ALk1k1uobaA6NC/saEpM1jGJaU7354t IKpGSBwqx/61HEEctTlOuD7KQOvHl9CXmoXx05mY+Pw8hm/UYGkyLBc3Bh5x CAd5GB5DtTu39O/46jd6AdWGEO/hNZfagcqzHvizvQg7urBS1YkHDQ0YLKj9 lvRa1bGIgidXfDFXk2a4ptYw6htRFtvWIVRA/ka/u2fdd9d/6YX70jgGSqYx 3xjBsieEUdcgvLnVmJ8Yi6585D6CgqJPs8cEZ3tczcRw4LXNaeaTr95rxbVP ppFxcgiNpTOYLx3FaEk/vCWtmOxqUzpSOwVqU0qYdN9D3ClhjfVj6G0eiD7I /WwMntYwlupHMV4yhlprEE7HDELuRmi9o5ht9n9TVke1pSB+CTtJ++w1Tb0t qnJTvt9kntf0H0+gwFKGjA9b8PkHnfC2PEDotvHKqqsIK85qzFgbMHCpEe6z NbhuKYW7rAHdIQ2hwQWstA/Qf+qj/m3ePtm7MY9vX1+k9KvDUps2SwUuJrfj ixMB+Do0TC2ogN2Bu1MRBM/bWPDtaLHYUWixodzqTpSfesc0zN3S4K8ZwrSt BfcH+tdt0altGcaesUeNv1cmJKOs//Tiy0+H4evSMLmoXDoRs8EIej0B2UAZ o03zeXv3fUzl10HrGTigooWvTvLVMGWGsszfKiREjb169aqu0OjWLl6XX5am uZFzugtfnJqAL6AhyAm+Jr/sDWuIDNzCSrMfi6W1BvS9mObgAU8vSqmIGksh mi0OeM860JtWhOHzRZi46GAZK2QPYsdKTy/uhSPSAYywFssd2eivhbVpuwh/ J192pbfg2hd+2C6G4RvQMHLrgezQtqNrSsMtqry/igoKzmM10CuV9DhCBJhD C10nuEJLMSroXg0WF9rPVsCfXsWMXY3g5SqEr1ViLr8cCzYnlh3FWCkqxGqT W2VFtT1v/Nrc00i0f6ucgFqqvOBDXtoACnPm4BvW5DbbNkSWNGp3FRNMIVpn jzHDk8KFCNROKUa+pZwaraZG3fB81cAy2YT+S80Yu+JB6IYHs/ZmLJQ04Y6z AfcqanG/qgIPqkrwoL1eRZcAq3IBFRsruxuvygRgYK7J7MPH/1iGwrwF+MbU duazGLqpYaZvFstuH2ZtVRKsg+LCVUsN46UBLosH7rR2diOd6Mn2YehaFyas 3YgUdeOWswvLlT6s1jK517MbaWyC1ky3bXLinrdeadS8XoyF+BED8WsSsY+I 67JHkPxWBRy2ZXROaHLndCcC9NdBfwRD5T7kpDiQ9aGdPtBCH+iEaU9uBx7c WoTGhkkbGITmJTRvPbS2MgVJdTpCn1tAelVC6iakhiuTOJlUg8Liu2if1PAD OVMOXTCHieXC5w345SctqPqycS0frh9Vhbi2yMw61g8tUI9Qq0dFzsbd7XjD SHAGgF3wMRvYGAtuis8iMpgNwXSbvo+5MhnZKUf3N/ei6cZNfPYzNzrq76F5 4oHxT18cPYcZN8dSTwfoX5fI5wJhLFZ2rpW93Vjo9SHk7YyCMS9K13am1qrx 2r+IUFejmRWIXHNhwVqK5cJCLNpsWI1EVJLtbR6Exz6P0//Rgk6PUSRejqpZ +GdvdF4HmdZZbKo3af8vJ0ZKaeehkMyuu/l6N0I9XdFPuACILj9U5Mudle/L vNLmbkWuxakP2nLOMMG03YtFVwfu1bTQy93QGpwsR3aWNCcuftKGMx/74G3X q4mRDJ7Xg85JgPWUdkr3V0XoP1+B4exGjOV5MeHox5RzHNPVYYQbbiHSuoKI 9z57kgCuJllhf9eK0n+1wfVBCSpSq1F+xgNnWjeKMgaRd2kCGR9VIty0iEj7 XUS6HiAcMPLV1Ajry7hxPczqOTyztp8klJfDoPZ5+qJLBtWCGeo3aWIvynLL mZlbUJnepw83VjyGuZpx3G0exYPOQS7CitGRXoT8L5tRXzallzWjGB+iq/mZ kW1oonRS/GklGMioxkiuB+P5XZgsHkSofALTtTPraJx/x4q841Y4/sWKsvfs KP/QifJP6+D6og2l6X7YM4eRmzmFsHsOEc8yIh2riHRrCPdpmB6iBUY1TAQ1 jLFyDJJ+YFqDl9Iofs9peyVrb0EJtMkBU7bctOG4S6okFFyg4vr04MhhjfGx KO41K+oFZKcUIO+MFyOtN3E7fFcfaYj9ZPYvfCjImWAH3IvJmm5Ml9Uj6OrW AWcdtSL/n60o+pkVzn93oPyTcpR/JpJtJ0rO96EgcwyNNuUbd+gb9xDxk2g/ OyIWnUkm8SDT4giJDZBgD6WdhGtJPnDzAV6UrEIVtK2f3d0ok43c1zKlyZ2I kF+1dZDcWiXHcj2hifq6judjyPqomOMw8MeYUScjOs9g7xK6OLfTvYisktvw uibgLW7AlL/7L2R20oKM2bZyaB1MwO2t0Fq90MancX8sjNXhSILszpfDi7jZ FUGoM4zx1mmuHbxM6m24ZmkmoDq9JInSJErUvvXAgrVuw3xdHN3bo18vuYcR do2gv2AYzZn9zBY+2DLqMOb3GsCewr3ZCO7X2fVw1hpqoLELvl/jwUplG26X dWDG0YnJgk4MX+2EP6uDC9o21J9toY0aYSWiK5ZKmTftAtV+M6g9WJ2JYJVJ Qh0r5c2YK2rF+PU2dGe0oPZsI27oIxTir2SvcJ/f3HPZcL+8mH2xCytlVVgs qsWczY3pvHqM5TagP7MeXensH87Wso+oRgkrzw0dhUNviIjkcVPixaNY6glg Id9GsWP2WjEmskrRl14Gj6WEXzuY7mzC3MZafz9WmOGWbHYsFDgwl1eC8JVS fuLE0AUn49iJDr3TYlqyFNFAhTSQXa9AwmOeMGb+I5myF7hMnrK70cMZPJQ2 2q7bE3hNAlv2BbDk7UWkuB7Dv7Kj96wdXo7WTBllnA1y1EgwIrfIfm3/V+r/ T+qER/4bNltHaA==\ \>"]], "}"}]], "Output", CellChangeTimes->{3.5808786386491327`*^9, 3.5808787634805517`*^9, 3.580885027112688*^9}] }, Open ]], Cell[BoxData[ RowBox[{"\[IndentingNewLine]", StyleBox[ RowBox[{"(*", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{"--", RowBox[{ "--", "-"}]}]}]}]}]}]}]}]}]}]}]}]}]}]}]}]}]}]}]}]}]}]}]}]}\ ]}]}]}]}]}]}]}]}]}]}]}], "*)"}], "Input"], StyleBox["\n", "Input"], StyleBox[ RowBox[{"(*", " ", RowBox[{ RowBox[{"next", ":", StyleBox[" ", FontColor->RGBColor[1, 0, 0]], RowBox[{ RowBox[{ StyleBox[ StyleBox[ RowBox[{"N", StyleBox["3", "Input", FontColor->RGBColor[1, 0, 0]]}]], FontColor->RGBColor[1, 0, 0]], " ", "in", " ", "C"}], "-", "NH2"}]}], ";", " ", RowBox[{"one", " ", "doubly", " ", "occ", " ", StyleBox["LP", FontColor->RGBColor[1, 0, 0]], " ", "as", " ", StyleBox["pyramidal", FontColor->RGBColor[1, 0, 0]], " ", RowBox[{"ligand", ":", " ", "Ok"}]}]}], " ", "*)"}], "Input"]}]], "Input", CellChangeTimes->{{3.580662051439706*^9, 3.580662097709387*^9}, { 3.5806621380354576`*^9, 3.580662141077463*^9}, {3.5806624442951956`*^9, 3.580662447976802*^9}, {3.5806624937316823`*^9, 3.5806625266789403`*^9}, { 3.58066259499146*^9, 3.5806625989070673`*^9}, {3.580662676423603*^9, 3.580662677796406*^9}, {3.5806627394321136`*^9, 3.5806627426301193`*^9}, 3.5806629708741207`*^9, {3.5806630494358587`*^9, 3.580663052540264*^9}, { 3.580663111835968*^9, 3.5806631203535833`*^9}, 3.580835211501239*^9}], Cell[CellGroupData[{ Cell[BoxData[{ RowBox[{ RowBox[{"j", "=", "0"}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"cnch", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"{", RowBox[{"0", ",", "0", ",", "0", ",", "0"}], "}"}], ",", RowBox[{"{", "nn", "}"}]}], "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"For", "[", RowBox[{ RowBox[{"i", "=", "1"}], ",", RowBox[{"i", "\[LessEqual]", "n"}], ",", RowBox[{"i", "++"}], ",", " ", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"conns", "[", RowBox[{"[", "i", "]"}], "]"}], "\[Equal]", RowBox[{"{", RowBox[{ "\"\\"", ",", "\"\\"", ",", "\"\\"", ",", "\"\\""}], "}"}]}], ",", RowBox[{ RowBox[{"j", "=", RowBox[{"j", "+", "1"}]}], ";", RowBox[{ RowBox[{"cnch", "[", RowBox[{"[", "j", "]"}], "]"}], "=", RowBox[{"conn", "[", RowBox[{"[", "i", "]"}], "]"}]}]}]}], "]"}]}], "]"}], "\[IndentingNewLine]", RowBox[{"(*", RowBox[{ RowBox[{"cnch", "[", RowBox[{"[", "1", "]"}], "]"}], "=", RowBox[{"conn", "[", RowBox[{"[", "3", "]"}], "]"}]}], "*)"}]}], "\[IndentingNewLine]", StyleBox[ RowBox[{ RowBox[{"Clear", "[", RowBox[{"P", ",", "tpln"}], "]"}], ";"}], "Input"], "\n", StyleBox[ RowBox[{ RowBox[{"P", " ", "=", " ", "4"}], ";"}], "Input"], "\n", StyleBox[ RowBox[{ RowBox[{"tpln", " ", "=", " ", RowBox[{"{", RowBox[{"0.0", ",", " ", "0.0", ",", " ", "0.0"}], "}"}]}], ";"}], "Input"], "\[IndentingNewLine]", RowBox[{ StyleBox[ RowBox[{"cnch", "[", RowBox[{"[", "1", "]"}], "]"}], "Input"], StyleBox[" ", "Input"], StyleBox["=", "Input"], RowBox[{ StyleBox["RotateLeft", "Input"], StyleBox["[", "Input"], RowBox[{ StyleBox[ RowBox[{"cnch", "[", RowBox[{"[", "1", "]"}], "]"}], "Input"], ",", "1"}], "]"}]}], "\n", StyleBox[ RowBox[{ RowBox[{"rln", " ", "=", " ", "1.246"}], ";"}], "Input"], "\[IndentingNewLine]", StyleBox[ RowBox[{ RowBox[{"k", "=", "1"}], ";"}], "Input"]}], "Input", CellChangeTimes->{{3.580662051439706*^9, 3.580662097709387*^9}, { 3.5806621380354576`*^9, 3.580662141077463*^9}, {3.5806624442951956`*^9, 3.580662447976802*^9}, {3.5806624937316823`*^9, 3.5806625266789403`*^9}, { 3.58066259499146*^9, 3.5806625989070673`*^9}, {3.580662676423603*^9, 3.580662677796406*^9}, {3.5806627394321136`*^9, 3.5806627426301193`*^9}, 3.5806629708741207`*^9, {3.5806630494358587`*^9, 3.580663052540264*^9}, { 3.580663111835968*^9, 3.5806631203535833`*^9}, {3.580835211501239*^9, 3.5808352164932475`*^9}, {3.580835424098412*^9, 3.580835457732071*^9}, { 3.5808354896185274`*^9, 3.580835520771782*^9}, {3.580836166831317*^9, 3.580836262241084*^9}, {3.5808364673346443`*^9, 3.580836479097065*^9}, { 3.580836668231797*^9, 3.5808366778414145`*^9}, {3.580836743345929*^9, 3.5808368022516327`*^9}, {3.5808369426986794`*^9, 3.5808369523394966`*^9}, 3.580837031150835*^9, {3.5808372880364857`*^9, 3.580837290984891*^9}, { 3.5808374451599617`*^9, 3.5808374505731716`*^9}, {3.5808740985429707`*^9, 3.5808740994321723`*^9}, {3.5808747116240473`*^9, 3.580874814677829*^9}, { 3.580874968196686*^9, 3.580874996105135*^9}, {3.580875027944791*^9, 3.580875043981619*^9}, {3.5808751285805674`*^9, 3.5808751456313972`*^9}, 3.5808753120836897`*^9, {3.5808776932718725`*^9, 3.5808777259695296`*^9}, { 3.5808780886233664`*^9, 3.580878171755913*^9}, 3.5808782093675785`*^9, { 3.580878410951133*^9, 3.580878416005542*^9}, 3.5808785646270027`*^9, 3.580878596092258*^9}], Cell[BoxData[ RowBox[{"{", RowBox[{"1", ",", "6", ",", "7", ",", "3"}], "}"}]], "Output", CellChangeTimes->{3.580878638680333*^9, 3.580878763511752*^9, 3.5808850271282883`*^9}] }, Open ]], Cell[BoxData[ RowBox[{ RowBox[{ StyleBox["Do", "Input"], StyleBox["[", "Input"], RowBox[{ RowBox[{ StyleBox["(", "Input"], RowBox[{ StyleBox[ RowBox[{"c", " ", "=", " ", RowBox[{"cnch", "[", RowBox[{"[", "k", "]"}], "]"}]}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"a1", " ", "=", " ", RowBox[{"dc", "[", RowBox[{"[", RowBox[{ RowBox[{"c", "[", RowBox[{"[", "2", "]"}], "]"}], ",", " ", RowBox[{"c", "[", RowBox[{"[", "1", "]"}], "]"}]}], "]"}], "]"}]}], "Input"], StyleBox[";", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"a2", " ", "=", " ", RowBox[{"dc", "[", RowBox[{"[", RowBox[{ RowBox[{"c", "[", RowBox[{"[", "2", "]"}], "]"}], ",", " ", RowBox[{"c", "[", RowBox[{"[", "3", "]"}], "]"}]}], "]"}], "]"}]}], "Input"], StyleBox[";", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"d1", " ", "=", " ", RowBox[{"dc", "[", RowBox[{"[", RowBox[{ RowBox[{"c", "[", RowBox[{"[", "1", "]"}], "]"}], ",", " ", RowBox[{"c", "[", RowBox[{"[", "3", "]"}], "]"}]}], "]"}], "]"}]}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"\[Alpha]", " ", "=", " ", RowBox[{"ArcCos", "[", RowBox[{ RowBox[{"(", RowBox[{ RowBox[{"a1", "^", "2"}], " ", "+", " ", RowBox[{"a2", "^", "2"}], " ", "-", " ", RowBox[{"d1", "^", "2"}]}], ")"}], "/", RowBox[{"(", RowBox[{"2", "*", "a1", "*", "a2"}], ")"}]}], "]"}]}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"L", " ", "=", " ", RowBox[{"(", RowBox[{ RowBox[{"u2", "[", RowBox[{"[", RowBox[{"c", "[", RowBox[{"[", "2", "]"}], "]"}], "]"}], "]"}], " ", "+", " ", "rln"}], ")"}]}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"\[Beta]", " ", "=", " ", RowBox[{"ArcSin", "[", RowBox[{"rln", "/", "L"}], "]"}]}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"\[Gamma]", " ", "=", " ", RowBox[{ RowBox[{"\[Pi]", "/", "2"}], " ", "-", " ", RowBox[{"\[Alpha]", "/", "2"}]}]}], "Input"], StyleBox[";", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"(*", RowBox[{ RowBox[{"\[Gamma]", "=", RowBox[{ RowBox[{"3", "*", RowBox[{"\[Pi]", "/", "2"}]}], "+", RowBox[{"\[Alpha]", "/", "2"}]}]}], ";"}], "*)"}], "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"v", " ", "=", " ", RowBox[{"Table", "[", RowBox[{ RowBox[{"Join", "[", RowBox[{ RowBox[{"t", "[", RowBox[{"[", RowBox[{"c", "[", RowBox[{"[", "i", "]"}], "]"}], "]"}], "]"}], ",", " ", RowBox[{"{", "1", "}"}]}], "]"}], ",", " ", RowBox[{"{", RowBox[{"i", ",", " ", "1", ",", " ", "P"}], "}"}]}], "]"}]}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"x2", " ", "=", " ", RowBox[{"t", "[", RowBox[{"[", RowBox[{ RowBox[{"c", "[", RowBox[{"[", "2", "]"}], "]"}], ",", " ", "1"}], "]"}], "]"}]}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"y2", " ", "=", " ", RowBox[{"t", "[", RowBox[{"[", RowBox[{ RowBox[{"c", "[", RowBox[{"[", "2", "]"}], "]"}], ",", " ", "2"}], "]"}], "]"}]}], "Input"], StyleBox[";", "Input"], StyleBox[" ", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"z2", " ", "=", " ", RowBox[{"t", "[", RowBox[{"[", RowBox[{ RowBox[{"c", "[", RowBox[{"[", "2", "]"}], "]"}], ",", " ", "3"}], "]"}], "]"}]}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"Q", " ", "=", " ", RowBox[{"{", RowBox[{ RowBox[{"{", RowBox[{"1", ",", " ", "0", ",", " ", "0", ",", " ", "0"}], "}"}], ",", "\n", " ", RowBox[{"{", RowBox[{"0", ",", " ", "1", ",", " ", "0", ",", " ", "0"}], "}"}], ",", "\n", " ", RowBox[{"{", RowBox[{"0", ",", " ", "0", ",", " ", "1", ",", " ", "0"}], "}"}], ",", "\n", " ", RowBox[{"{", RowBox[{ RowBox[{"-", "x2"}], ",", " ", RowBox[{"-", "y2"}], ",", " ", RowBox[{"-", "z2"}], ",", " ", "1"}], "}"}]}], "}"}]}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"p", " ", "=", " ", RowBox[{"v", ".", "Q"}]}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"p", " ", "=", " ", RowBox[{"Table", "[", RowBox[{ RowBox[{"Take", "[", RowBox[{ RowBox[{"p", "[", RowBox[{"[", "i", "]"}], "]"}], ",", " ", "3"}], "]"}], ",", " ", RowBox[{"{", RowBox[{"i", ",", " ", "1", ",", " ", "P"}], "}"}]}], "]"}]}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"T1", " ", "=", " ", RowBox[{"ArcTan", "[", RowBox[{ RowBox[{"p", "[", RowBox[{"[", RowBox[{"1", ",", " ", "3"}], "]"}], "]"}], "/", RowBox[{"p", "[", RowBox[{"[", RowBox[{"1", ",", " ", "2"}], "]"}], "]"}]}], "]"}]}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"U", " ", "=", " ", "p"}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"T", " ", "=", " ", RowBox[{"RotationMatrix", "[", RowBox[{"T1", ",", " ", RowBox[{"{", RowBox[{"1", ",", " ", "0", ",", " ", "0"}], "}"}]}], "]"}]}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"p", " ", "=", " ", RowBox[{"U", ".", "T"}]}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"T2", " ", "=", " ", RowBox[{"ArcTan", "[", RowBox[{ RowBox[{"p", "[", RowBox[{"[", RowBox[{"1", ",", " ", "2"}], "]"}], "]"}], "/", RowBox[{"p", "[", RowBox[{"[", RowBox[{"1", ",", " ", "1"}], "]"}], "]"}]}], "]"}]}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"U", " ", "=", " ", "p"}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"T", " ", "=", " ", RowBox[{"RotationMatrix", "[", RowBox[{"T2", ",", " ", RowBox[{"{", RowBox[{"0", ",", " ", "0", ",", " ", "1"}], "}"}]}], "]"}]}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"p", " ", "=", " ", RowBox[{"U", ".", "T"}]}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"T3", " ", "=", " ", RowBox[{"ArcTan", "[", RowBox[{ RowBox[{"p", "[", RowBox[{"[", RowBox[{"3", ",", " ", "3"}], "]"}], "]"}], "/", RowBox[{"p", "[", RowBox[{"[", RowBox[{"3", ",", " ", "2"}], "]"}], "]"}]}], "]"}]}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"U", " ", "=", " ", "p"}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"T", " ", "=", " ", RowBox[{"RotationMatrix", "[", RowBox[{"T3", ",", " ", RowBox[{"{", RowBox[{"1", ",", " ", "0", ",", " ", "0"}], "}"}]}], "]"}]}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"p", " ", "=", " ", RowBox[{"Chop", "[", RowBox[{"U", ".", "T"}], "]"}]}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"nk", " ", "=", " ", "p"}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], RowBox[{"(*", StyleBox[ RowBox[{ RowBox[{ RowBox[{"nk", "[", RowBox[{"[", RowBox[{"4", ",", "2"}], "]"}], "]"}], "=", RowBox[{"L", "*", RowBox[{"Cos", "[", "\[Gamma]", "]"}]}]}], ";", " ", RowBox[{ RowBox[{"nk", "[", RowBox[{"[", RowBox[{"4", ",", "1"}], "]"}], "]"}], "=", RowBox[{ RowBox[{"-", "L"}], "*", RowBox[{"Sin", "[", "\[Gamma]", "]"}]}]}], ";"}], "Input"], "*)"}], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{ RowBox[{"nk", "[", RowBox[{"[", RowBox[{"4", ",", "3"}], "]"}], "]"}], " ", "=", " ", RowBox[{ RowBox[{"nk", "[", RowBox[{"[", RowBox[{"4", ",", "3"}], "]"}], "]"}], " ", "-", " ", RowBox[{"u2", "[", RowBox[{"[", RowBox[{"c", "[", RowBox[{"[", "4", "]"}], "]"}], "]"}], "]"}], " ", "-", " ", "rln"}]}], "Input"], StyleBox[";", "Input"], StyleBox[" ", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"U", " ", "=", " ", "p"}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"U1", " ", "=", " ", "nk"}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"T", " ", "=", " ", RowBox[{"RotationMatrix", "[", RowBox[{ RowBox[{"-", "T3"}], ",", " ", RowBox[{"{", RowBox[{"1", ",", " ", "0", ",", " ", "0"}], "}"}]}], "]"}]}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"p", " ", "=", " ", RowBox[{"U", ".", "T"}]}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"nk", " ", "=", " ", RowBox[{"U1", ".", "T"}]}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"U", " ", "=", " ", "p"}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"U1", " ", "=", " ", "nk"}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"T", " ", "=", " ", RowBox[{"RotationMatrix", "[", RowBox[{ RowBox[{"-", "T2"}], ",", " ", RowBox[{"{", RowBox[{"0", ",", " ", "0", ",", " ", "1"}], "}"}]}], "]"}]}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"p", " ", "=", " ", RowBox[{"U", ".", "T"}]}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"nk", " ", "=", " ", RowBox[{"U1", ".", "T"}]}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"U", " ", "=", " ", "p"}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"U1", " ", "=", " ", "nk"}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"T", " ", "=", " ", RowBox[{"RotationMatrix", "[", RowBox[{ RowBox[{"-", "T1"}], ",", " ", RowBox[{"{", RowBox[{"1", ",", " ", "0", ",", " ", "0"}], "}"}]}], "]"}]}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"p", " ", "=", " ", RowBox[{"U", ".", "T"}]}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"nk", " ", "=", " ", RowBox[{"U1", ".", "T"}]}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"Clear", "[", RowBox[{"v", ",", " ", "v1", ",", " ", "v2"}], "]"}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"v", " ", "=", " ", RowBox[{"Table", "[", RowBox[{ RowBox[{"Join", "[", RowBox[{ RowBox[{"p", "[", RowBox[{"[", "i", "]"}], "]"}], ",", " ", RowBox[{"{", "1", "}"}]}], "]"}], ",", " ", RowBox[{"{", RowBox[{"i", ",", " ", "1", ",", " ", "P"}], "}"}]}], "]"}]}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"v1", " ", "=", " ", RowBox[{"Table", "[", RowBox[{ RowBox[{"Join", "[", RowBox[{ RowBox[{"nk", "[", RowBox[{"[", "i", "]"}], "]"}], ",", " ", RowBox[{"{", "1", "}"}]}], "]"}], ",", " ", RowBox[{"{", RowBox[{"i", ",", " ", "1", ",", " ", "P"}], "}"}]}], "]"}]}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"Q", " ", "=", " ", RowBox[{"{", RowBox[{ RowBox[{"{", RowBox[{"1", ",", " ", "0", ",", " ", "0", ",", " ", "0"}], "}"}], ",", "\n", " ", RowBox[{"{", RowBox[{"0", ",", " ", "1", ",", " ", "0", ",", " ", "0"}], "}"}], ",", "\n", " ", RowBox[{"{", RowBox[{"0", ",", " ", "0", ",", " ", "1", ",", " ", "0"}], "}"}], ",", "\n", " ", RowBox[{"{", RowBox[{"x2", ",", " ", "y2", ",", " ", "z2", ",", " ", "1"}], "}"}]}], "}"}]}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"p", " ", "=", " ", RowBox[{"v", ".", "Q"}]}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"nk", " ", "=", " ", RowBox[{"v1", ".", "Q"}]}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"p", " ", "=", " ", RowBox[{"Table", "[", RowBox[{ RowBox[{"Take", "[", RowBox[{ RowBox[{"p", "[", RowBox[{"[", "i", "]"}], "]"}], ",", " ", "3"}], "]"}], ",", " ", RowBox[{"{", RowBox[{"i", ",", " ", "1", ",", " ", "P"}], "}"}]}], "]"}]}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[ RowBox[{ StyleBox[" ", "Input"], " "}]], StyleBox[ RowBox[{"nk", " ", "=", " ", RowBox[{"Table", "[", RowBox[{ RowBox[{"Take", "[", RowBox[{ RowBox[{"nk", "[", RowBox[{"[", "i", "]"}], "]"}], ",", " ", "3"}], "]"}], ",", " ", RowBox[{"{", RowBox[{"i", ",", " ", "1", ",", " ", "P"}], "}"}]}], "]"}]}], "Input"], StyleBox[";", "Input"], StyleBox["\n", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{ RowBox[{"tpln", "[", RowBox[{"[", "k", "]"}], "]"}], " ", "=", " ", RowBox[{"nk", "[", RowBox[{"[", "4", "]"}], "]"}]}], "Input"]}], StyleBox[")", "Input"]}], StyleBox[",", "Input"], StyleBox[" ", "Input"], StyleBox[ RowBox[{"{", RowBox[{"k", ",", " ", "1"}], "}"}], "Input"]}], StyleBox["]", "Input"]}], StyleBox[";", "Input"]}]], "Input", CellChangeTimes->{{3.580662051439706*^9, 3.580662097709387*^9}, { 3.5806621380354576`*^9, 3.580662141077463*^9}, {3.5806624442951956`*^9, 3.580662447976802*^9}, {3.5806624937316823`*^9, 3.5806625266789403`*^9}, { 3.58066259499146*^9, 3.5806625989070673`*^9}, {3.580662676423603*^9, 3.580662677796406*^9}, {3.5806627394321136`*^9, 3.5806627426301193`*^9}, 3.5806629708741207`*^9, {3.5806630494358587`*^9, 3.580663052540264*^9}, { 3.580663111835968*^9, 3.5806631203535833`*^9}, 3.580835211501239*^9, { 3.5808364845570745`*^9, 3.5808364876146803`*^9}, {3.580836960685511*^9, 3.5808369622923136`*^9}, {3.58087478118457*^9, 3.5808747818397713`*^9}}], Cell[BoxData[ RowBox[{"(*", " ", RowBox[{"sigma", " ", "bond", " ", "cloud", " ", "radii"}], " ", "*)"}]], "Input", CellChangeTimes->{{3.568045828002715*^9, 3.56804588761042*^9}, 3.5680459828797874`*^9, {3.568046033938677*^9, 3.5680460518787084`*^9}, { 3.568046989190755*^9, 3.5680470284404235`*^9}, {3.568047061028881*^9, 3.568047085567724*^9}, {3.5680471562982483`*^9, 3.568047169199471*^9}, { 3.568047223393966*^9, 3.568047364059413*^9}, {3.568047417286707*^9, 3.5680474225127163`*^9}, {3.5680474583459787`*^9, 3.568047487861231*^9}, { 3.5680475345521126`*^9, 3.5680475468605347`*^9}, {3.5680479168775845`*^9, 3.5680479311516094`*^9}, {3.568048066918648*^9, 3.568048067667449*^9}, { 3.5680483816336*^9, 3.5680483930216208`*^9}, {3.568048424159275*^9, 3.568048450211321*^9}, {3.5680486326224413`*^9, 3.5680486370996494`*^9}, { 3.5680487358166227`*^9, 3.5680487967191296`*^9}, 3.568048834377596*^9, 3.568048984418659*^9, {3.5680490255559316`*^9, 3.5680490790796256`*^9}, { 3.5680491274553103`*^9, 3.5680491280949116`*^9}, {3.5680491782333994`*^9, 3.568049231944294*^9}, {3.568049361533722*^9, 3.5680493691933355`*^9}, { 3.568049422171028*^9, 3.568049427490638*^9}, {3.568049476427923*^9, 3.5680495489368505`*^9}, {3.568049620634577*^9, 3.5680496274361887`*^9}, { 3.5680496655314555`*^9, 3.568049693876705*^9}, 3.568049746573598*^9, { 3.568049846460573*^9, 3.568049932759925*^9}, {3.568050009059659*^9, 3.5680500167348723`*^9}, {3.5680501572755194`*^9, 3.568050179911159*^9}, { 3.5681087021497335`*^9, 3.5681087223049684`*^9}, {3.5681133837179556`*^9, 3.5681133888191648`*^9}}], Cell[BoxData[{ RowBox[{ RowBox[{"DeleteFile", "[", " ", "\"\\"", "]"}], ";"}], "\[IndentingNewLine]", RowBox[{"For", "[", RowBox[{ RowBox[{"i", "=", "2"}], ",", RowBox[{"i", "<", RowBox[{"n", "+", "2"}]}], ",", RowBox[{"i", "++"}], ",", "\[IndentingNewLine]", RowBox[{"For", "[", RowBox[{ RowBox[{"j", "=", "2"}], ",", RowBox[{"j", "\[LessEqual]", "i"}], ",", RowBox[{"j", "++"}], ",", "\[IndentingNewLine]", RowBox[{"If", "[", RowBox[{ RowBox[{ RowBox[{"Pij", "[", RowBox[{"[", RowBox[{"i", ",", "j"}], "]"}], "]"}], ">", "0"}], ",", RowBox[{ RowBox[{"{", RowBox[{ RowBox[{"i", "-", "1"}], ",", RowBox[{"j", "-", "1"}], ",", RowBox[{"Extract", "[", RowBox[{"Pij", ",", RowBox[{"{", RowBox[{"i", ",", "j"}], "}"}]}], "]"}]}], "}"}], ">>>", " ", "\"\\""}]}], "]"}]}], "]"}]}], "]"}]}], "Input", CellChangeTimes->{{3.5681154444347754`*^9, 3.568115497147268*^9}, { 3.568127214924899*^9, 3.568127265796589*^9}, {3.568128215276656*^9, 3.568128238536297*^9}, {3.568130718566253*^9, 3.5681307485339055`*^9}, 3.5681308175952272`*^9, {3.5681308916497574`*^9, 3.5681309458598523`*^9}, { 3.5681309983383446`*^9, 3.5681310118947687`*^9}, {3.5681310723448744`*^9, 3.568131074357278*^9}, {3.5681315215476637`*^9, 3.568131584509374*^9}, { 3.56813162789305*^9, 3.5681316427754765`*^9}, {3.5681317113063965`*^9, 3.568131715268804*^9}, {3.5681323203938665`*^9, 3.5681323260098763`*^9}, { 3.568132387567585*^9, 3.568132440014877*^9}, {3.5681325121026034`*^9, 3.568132590945142*^9}, {3.56813274298981*^9, 3.5681327548302307`*^9}, { 3.568132877867647*^9, 3.568132888335265*^9}, {3.568133052345154*^9, 3.568133072344389*^9}, {3.5681331740533676`*^9, 3.5681331951446047`*^9}, { 3.568133267793932*^9, 3.5681332684803333`*^9}, {3.5681335079111547`*^9, 3.568133536833606*^9}, {3.5681336272201643`*^9, 3.5681336314945717`*^9}, { 3.568133737994359*^9, 3.568133744000369*^9}, {3.568133978515581*^9, 3.5681339917912045`*^9}, {3.5681340324916763`*^9, 3.5681340418204927`*^9}, {3.568134244262048*^9, 3.5681342454944506`*^9}, { 3.5681343354754086`*^9, 3.568134336099409*^9}, {3.5681345828762426`*^9, 3.568134583952645*^9}, {3.5681348406666956`*^9, 3.5681348474683075`*^9}, 3.568134889151581*^9, {3.5681352914606876`*^9, 3.568135296265496*^9}, { 3.568135518877887*^9, 3.568135519595488*^9}, 3.5681357593679094`*^9, { 3.5681787035360527`*^9, 3.568178728449296*^9}, 3.5682779128076954`*^9, 3.5804489138003826`*^9}], Cell[CellGroupData[{ Cell[BoxData[{ RowBox[{"a", "=", RowBox[{ "ReadList", "[", "\"\\"", "]"}]}], "\[IndentingNewLine]", RowBox[{"nb", "=", RowBox[{"Length", "[", "a", "]"}]}], "\[IndentingNewLine]", RowBox[{"cw", "=", RowBox[{"nb", "-", "bh"}]}]}], "Input", CellChangeTimes->{{3.5681343270045934`*^9, 3.568134331481801*^9}, 3.5681343823222904`*^9, {3.5681345934218616`*^9, 3.5681345986322703`*^9}, { 3.568134635479535*^9, 3.5681346521559644`*^9}, {3.5681351451792307`*^9, 3.568135145428831*^9}, {3.5681351781888885`*^9, 3.5681352349417877`*^9}, { 3.568135340163973*^9, 3.568135340335573*^9}, {3.568135523495495*^9, 3.5681355244314966`*^9}, {3.5681357674799232`*^9, 3.5681357771675406`*^9}, {3.568136284433632*^9, 3.5681362987700567`*^9}, { 3.568136395053426*^9, 3.5681363965510283`*^9}, {3.568303192134327*^9, 3.568303196237134*^9}, {3.568307596598462*^9, 3.5683075983924656`*^9}, 3.5804489330664167`*^9, {3.580526129501199*^9, 3.580526130624401*^9}, 3.580638458308507*^9}], Cell[BoxData[ RowBox[{"{", RowBox[{ RowBox[{"{", RowBox[{"2", ",", "1", ",", "1.1584533977991753`"}], "}"}], ",", RowBox[{"{", RowBox[{"3", ",", "1", ",", "1.1186605823984912`"}], "}"}], ",", RowBox[{"{", RowBox[{"4", ",", "2", ",", "1.0411930043923527`"}], "}"}], ",", RowBox[{"{", RowBox[{"5", ",", "2", ",", "0.9183958903548698`"}], "}"}], ",", RowBox[{"{", RowBox[{"6", ",", "3", ",", "1.1609178827162965`"}], "}"}], ",", RowBox[{"{", RowBox[{"7", ",", "3", ",", "1.1607563932917122`"}], "}"}], ",", RowBox[{"{", RowBox[{"8", ",", "4", ",", "1.158252784473651`"}], "}"}], ",", RowBox[{"{", RowBox[{"9", ",", "1", ",", "1.2457701577720226`"}], "}"}], ",", RowBox[{"{", RowBox[{"10", ",", "1", ",", "1.2459239498040702`"}], "}"}]}], "}"}]], "Output", CellChangeTimes->{3.5808786387115326`*^9, 3.580878763542952*^9, 3.5808850271594877`*^9}], Cell[BoxData["9"], "Output", CellChangeTimes->{3.5808786387115326`*^9, 3.580878763542952*^9, 3.580885027175088*^9}], Cell[BoxData["4"], "Output", CellChangeTimes->{3.5808786387115326`*^9, 3.580878763542952*^9, 3.580885027175088*^9}] }, Open ]], Cell[BoxData[ RowBox[{" ", RowBox[{ RowBox[{ RowBox[{"wx", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{ RowBox[{ RowBox[{ RowBox[{"(", RowBox[{ RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "3"}], "]"}], "]"}], "+", RowBox[{"u2", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "1"}], "]"}], "]"}], "]"}], "]"}]}], ")"}], "/", RowBox[{"(", RowBox[{ RowBox[{"u2", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "1"}], "]"}], "]"}], "]"}], "]"}], "+", RowBox[{"2", "*", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "3"}], "]"}], "]"}]}], "+", RowBox[{"u2", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "2"}], "]"}], "]"}], "]"}], "]"}]}], ")"}]}], "*", RowBox[{"(", RowBox[{ RowBox[{"x", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "2"}], "]"}], "]"}], "]"}], "]"}], "-", RowBox[{"x", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "1"}], "]"}], "]"}], "]"}], "]"}]}], ")"}]}], "+", RowBox[{"x", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "1"}], "]"}], "]"}], "]"}], "]"}]}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "cw"}], "}"}]}], "]"}]}], ";", " ", RowBox[{"wy", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{ RowBox[{ RowBox[{ RowBox[{"(", RowBox[{ RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "3"}], "]"}], "]"}], "+", RowBox[{"u2", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "1"}], "]"}], "]"}], "]"}], "]"}]}], ")"}], "/", RowBox[{"(", RowBox[{ RowBox[{"u2", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "1"}], "]"}], "]"}], "]"}], "]"}], "+", RowBox[{"2", "*", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "3"}], "]"}], "]"}]}], "+", RowBox[{"u2", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "2"}], "]"}], "]"}], "]"}], "]"}]}], ")"}]}], "*", RowBox[{"(", RowBox[{ RowBox[{"y", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "2"}], "]"}], "]"}], "]"}], "]"}], "-", RowBox[{"y", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "1"}], "]"}], "]"}], "]"}], "]"}]}], ")"}]}], "+", RowBox[{"y", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "1"}], "]"}], "]"}], "]"}], "]"}]}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "cw"}], "}"}]}], "]"}]}], ";", " ", RowBox[{"wz", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{ RowBox[{ RowBox[{ RowBox[{"(", RowBox[{ RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "3"}], "]"}], "]"}], "+", RowBox[{"u2", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "1"}], "]"}], "]"}], "]"}], "]"}]}], ")"}], "/", RowBox[{"(", RowBox[{ RowBox[{"u2", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "1"}], "]"}], "]"}], "]"}], "]"}], "+", RowBox[{"2", "*", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "3"}], "]"}], "]"}]}], "+", RowBox[{"u2", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "2"}], "]"}], "]"}], "]"}], "]"}]}], ")"}]}], "*", RowBox[{"(", RowBox[{ RowBox[{"z", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "2"}], "]"}], "]"}], "]"}], "]"}], "-", RowBox[{"z", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "1"}], "]"}], "]"}], "]"}], "]"}]}], ")"}]}], "+", RowBox[{"z", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "1"}], "]"}], "]"}], "]"}], "]"}]}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "cw"}], "}"}]}], "]"}]}], ";"}], "\n", RowBox[{ RowBox[{"Plot7", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"Graphics3D", "[", RowBox[{"{", RowBox[{ RowBox[{"Opacity", "[", "0.5", "]"}], ",", RowBox[{"Sphere", "[", RowBox[{ RowBox[{"{", RowBox[{ RowBox[{"wx", "[", RowBox[{"[", "i", "]"}], "]"}], ",", RowBox[{"wy", "[", RowBox[{"[", "i", "]"}], "]"}], ",", RowBox[{"wz", "[", RowBox[{"[", "i", "]"}], "]"}]}], "}"}], ",", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "3"}], "]"}], "]"}]}], "]"}]}], "}"}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "cw"}], "}"}]}], "]"}]}], ";"}]}]}]], "Input", CellChangeTimes->{{3.5681365021632137`*^9, 3.5681365171392403`*^9}, { 3.568136560351316*^9, 3.5681365863097615`*^9}, {3.5681369135895367`*^9, 3.5681369265999594`*^9}, {3.568137821916732*^9, 3.5681378378443604`*^9}, { 3.5682072492149415`*^9, 3.5682072529901485`*^9}, 3.568209802830227*^9, { 3.5682216503836985`*^9, 3.5682217583046885`*^9}, {3.5682217912831464`*^9, 3.568221843465238*^9}, {3.5682219760654707`*^9, 3.5682221133457117`*^9}, { 3.568222159615393*^9, 3.5682221693498106`*^9}, {3.5682222565227633`*^9, 3.5682222578487663`*^9}, 3.5682224736283445`*^9, 3.5682227227607822`*^9, 3.5682227558640404`*^9, {3.568222818810151*^9, 3.5682228486062036`*^9}, { 3.5682230057764797`*^9, 3.5682230079916835`*^9}, {3.568223041952943*^9, 3.5682230548229656`*^9}, 3.5682232619601297`*^9, 3.5682233000709963`*^9, { 3.568223536645412*^9, 3.5682235381118145`*^9}, {3.568223591151908*^9, 3.568223591526308*^9}, {3.5682236491528096`*^9, 3.568223657483224*^9}, { 3.568223713222122*^9, 3.5682237532361927`*^9}, {3.568223800379475*^9, 3.568223827648323*^9}, {3.5682238887380304`*^9, 3.5682238893152313`*^9}, { 3.5682240287170763`*^9, 3.5682240612431335`*^9}, 3.5682241088076167`*^9, { 3.568224198772975*^9, 3.5682242396450467`*^9}, {3.568224282170721*^9, 3.5682243185031853`*^9}, {3.568224437890195*^9, 3.568224439590598*^9}, { 3.568224572253231*^9, 3.5682245867144566`*^9}, {3.5682247081762695`*^9, 3.568224733557514*^9}, {3.56822480520844*^9, 3.5682248433505073`*^9}, { 3.568224884206979*^9, 3.5682248959069996`*^9}, {3.568224982830352*^9, 3.5682250047639904`*^9}, {3.56822503870965*^9, 3.5682250803305235`*^9}, { 3.5682251223413973`*^9, 3.568225141451431*^9}, {3.568225234177994*^9, 3.5682252929588966`*^9}, {3.5682253775890455`*^9, 3.568225482140429*^9}, { 3.56822551694409*^9, 3.5682255297205124`*^9}, {3.568225573197789*^9, 3.5682255809666023`*^9}, 3.568225660698343*^9, 3.5682257301964645`*^9, { 3.568225765078126*^9, 3.5682257828933573`*^9}, {3.568225927026843*^9, 3.568225927416844*^9}, {3.568267062420238*^9, 3.568267081358671*^9}, { 3.568267188328059*^9, 3.5682672830358257`*^9}, {3.5682676367040462`*^9, 3.568267747979042*^9}, 3.5682678404716043`*^9, 3.568267882030078*^9, { 3.5682679252577534`*^9, 3.568267996612279*^9}, {3.5682680488879704`*^9, 3.568268061133992*^9}, {3.568268100914062*^9, 3.5682681150944867`*^9}, { 3.5682681672609787`*^9, 3.5682681709113846`*^9}, {3.568268272904364*^9, 3.5682683182536435`*^9}, {3.5682685202739983`*^9, 3.568268599194537*^9}, { 3.5682686348873997`*^9, 3.568268637773405*^9}, {3.5682686944951043`*^9, 3.568268872273017*^9}, {3.5682689420207396`*^9, 3.568269016947671*^9}, { 3.5682695040741262`*^9, 3.568269601153097*^9}, {3.5682696652380095`*^9, 3.5682696728352227`*^9}, {3.5682697489633565`*^9, 3.5682698308635006`*^9}, {3.568271156491429*^9, 3.568271160063835*^9}, { 3.568271244927984*^9, 3.568271369010602*^9}, {3.5682716250070515`*^9, 3.5682717312276382`*^9}, {3.5682717843301315`*^9, 3.5682718576814604`*^9}, {3.568271940673606*^9, 3.5682720536490045`*^9}, { 3.5682722259669075`*^9, 3.5682723223126764`*^9}, {3.568272370813162*^9, 3.568272411466833*^9}, {3.5682725893539457`*^9, 3.568272622238803*^9}, { 3.5682726936713285`*^9, 3.5682726960113325`*^9}, {3.568272741079812*^9, 3.56827275143823*^9}, {3.5682729218373294`*^9, 3.568272991070251*^9}, { 3.5682734285574193`*^9, 3.5682734302890224`*^9}, {3.5682734898811274`*^9, 3.5682735111595645`*^9}, {3.5682736115925407`*^9, 3.5682736313577757`*^9}, {3.5682738601945777`*^9, 3.568273987272401*^9}, { 3.5682763944346285`*^9, 3.5682764313910933`*^9}, 3.5682765128232365`*^9, { 3.5682766527398825`*^9, 3.568276660976697*^9}, {3.5682774496048822`*^9, 3.568277461663703*^9}, {3.5682852978767633`*^9, 3.568285382460112*^9}, { 3.568285675366227*^9, 3.568285707861084*^9}, {3.568285985822372*^9, 3.568285991485182*^9}, {3.568286358600627*^9, 3.568286369505046*^9}, { 3.5682869898869357`*^9, 3.568287001134555*^9}, {3.5682977174462996`*^9, 3.568297735994732*^9}, {3.568305934649544*^9, 3.5683059800144234`*^9}, { 3.5804489722380853`*^9, 3.580449074449465*^9}, {3.580449125945155*^9, 3.580449181777653*^9}, 3.580449245191765*^9, 3.580449330789115*^9, { 3.5804589977940884`*^9, 3.580459000102893*^9}, {3.5804590597729974`*^9, 3.5804590762778263`*^9}, 3.5804591100518856`*^9, 3.580459208191658*^9, { 3.5804592899358015`*^9, 3.580459292322606*^9}, {3.580459332664277*^9, 3.5804593337250786`*^9}, {3.5804599640909853`*^9, 3.5804599656041884`*^9}, {3.580460783217224*^9, 3.580460832840912*^9}, { 3.580460867847373*^9, 3.5804608846018023`*^9}, {3.580465026299877*^9, 3.5804650871087837`*^9}}], Cell[BoxData[ RowBox[{ RowBox[{"wxh", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{ RowBox[{ RowBox[{ RowBox[{"(", RowBox[{ RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "3"}], "]"}], "]"}], "+", RowBox[{"u2", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "2"}], "]"}], "]"}], "]"}], "]"}]}], ")"}], "/", RowBox[{"(", RowBox[{ RowBox[{"u2", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "1"}], "]"}], "]"}], "]"}], "]"}], "+", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "3"}], "]"}], "]"}], "+", RowBox[{"u2", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "2"}], "]"}], "]"}], "]"}], "]"}]}], ")"}]}], "*", RowBox[{"(", RowBox[{ RowBox[{"x", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "1"}], "]"}], "]"}], "]"}], "]"}], "-", RowBox[{"x", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "2"}], "]"}], "]"}], "]"}], "]"}]}], ")"}]}], "+", RowBox[{"x", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "2"}], "]"}], "]"}], "]"}], "]"}]}], ",", RowBox[{"{", RowBox[{"i", ",", RowBox[{"cw", "+", "1"}], ",", "nb"}], "}"}]}], "]"}]}], ";", " ", RowBox[{"wyh", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{ RowBox[{ RowBox[{ RowBox[{"(", RowBox[{ RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "3"}], "]"}], "]"}], "+", RowBox[{"u2", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "2"}], "]"}], "]"}], "]"}], "]"}]}], ")"}], "/", RowBox[{"(", RowBox[{ RowBox[{"u2", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "1"}], "]"}], "]"}], "]"}], "]"}], "+", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "3"}], "]"}], "]"}], "+", RowBox[{"u2", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "2"}], "]"}], "]"}], "]"}], "]"}]}], ")"}]}], "*", RowBox[{"(", RowBox[{ RowBox[{"y", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "1"}], "]"}], "]"}], "]"}], "]"}], "-", RowBox[{"y", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "2"}], "]"}], "]"}], "]"}], "]"}]}], ")"}]}], "+", RowBox[{"y", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "2"}], "]"}], "]"}], "]"}], "]"}]}], ",", RowBox[{"{", RowBox[{"i", ",", RowBox[{"cw", "+", "1"}], ",", "nb"}], "}"}]}], "]"}]}], ";", " ", RowBox[{"wzh", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{ RowBox[{ RowBox[{ RowBox[{"(", RowBox[{ RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "3"}], "]"}], "]"}], "+", RowBox[{"u2", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "2"}], "]"}], "]"}], "]"}], "]"}]}], ")"}], "/", RowBox[{"(", RowBox[{ RowBox[{"u2", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "1"}], "]"}], "]"}], "]"}], "]"}], "+", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "3"}], "]"}], "]"}], "+", RowBox[{"u2", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "2"}], "]"}], "]"}], "]"}], "]"}]}], ")"}]}], "*", RowBox[{"(", RowBox[{ RowBox[{"z", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "1"}], "]"}], "]"}], "]"}], "]"}], "-", RowBox[{"z", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "2"}], "]"}], "]"}], "]"}], "]"}]}], ")"}]}], "+", RowBox[{"z", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "2"}], "]"}], "]"}], "]"}], "]"}]}], ",", RowBox[{"{", RowBox[{"i", ",", RowBox[{"cw", "+", "1"}], ",", "nb"}], "}"}]}], "]"}]}], ";"}]], "Input", CellChangeTimes->{{3.5681365021632137`*^9, 3.5681365171392403`*^9}, { 3.568136560351316*^9, 3.5681365863097615`*^9}, {3.5681369135895367`*^9, 3.5681369265999594`*^9}, {3.568137821916732*^9, 3.5681378378443604`*^9}, { 3.5682072492149415`*^9, 3.5682072529901485`*^9}, 3.568209802830227*^9, { 3.5682216503836985`*^9, 3.5682217583046885`*^9}, {3.5682217912831464`*^9, 3.568221843465238*^9}, {3.5682219760654707`*^9, 3.5682221133457117`*^9}, { 3.568222159615393*^9, 3.5682221693498106`*^9}, {3.5682222565227633`*^9, 3.5682222578487663`*^9}, 3.5682224736283445`*^9, 3.5682227227607822`*^9, 3.5682227558640404`*^9, {3.568222818810151*^9, 3.5682228486062036`*^9}, { 3.5682230057764797`*^9, 3.5682230079916835`*^9}, {3.568223041952943*^9, 3.5682230548229656`*^9}, 3.5682232619601297`*^9, 3.5682233000709963`*^9, { 3.568223536645412*^9, 3.5682235381118145`*^9}, {3.568223591151908*^9, 3.568223591526308*^9}, {3.5682236491528096`*^9, 3.568223657483224*^9}, { 3.568223713222122*^9, 3.5682237532361927`*^9}, {3.568223800379475*^9, 3.568223827648323*^9}, {3.5682238887380304`*^9, 3.5682238893152313`*^9}, { 3.5682240287170763`*^9, 3.5682240612431335`*^9}, 3.5682241088076167`*^9, { 3.568224198772975*^9, 3.5682242396450467`*^9}, {3.568224282170721*^9, 3.5682243185031853`*^9}, {3.568224437890195*^9, 3.568224439590598*^9}, { 3.568224572253231*^9, 3.5682245867144566`*^9}, {3.5682247081762695`*^9, 3.568224733557514*^9}, {3.56822480520844*^9, 3.5682248433505073`*^9}, { 3.568224884206979*^9, 3.5682248959069996`*^9}, {3.568224982830352*^9, 3.5682250047639904`*^9}, {3.56822503870965*^9, 3.5682250803305235`*^9}, { 3.5682251223413973`*^9, 3.568225141451431*^9}, {3.568225234177994*^9, 3.5682252929588966`*^9}, {3.5682253775890455`*^9, 3.568225482140429*^9}, { 3.56822551694409*^9, 3.5682255297205124`*^9}, {3.568225573197789*^9, 3.5682255809666023`*^9}, 3.568225660698343*^9, 3.5682257301964645`*^9, { 3.568225765078126*^9, 3.5682257828933573`*^9}, {3.568225927026843*^9, 3.568225927416844*^9}, {3.568267062420238*^9, 3.568267081358671*^9}, { 3.568267188328059*^9, 3.5682672830358257`*^9}, {3.5682676367040462`*^9, 3.568267747979042*^9}, 3.5682678404716043`*^9, 3.568267882030078*^9, { 3.5682679252577534`*^9, 3.568267996612279*^9}, {3.5682680488879704`*^9, 3.568268061133992*^9}, {3.568268100914062*^9, 3.5682681150944867`*^9}, { 3.5682681672609787`*^9, 3.5682681709113846`*^9}, {3.568268272904364*^9, 3.5682683182536435`*^9}, {3.5682685202739983`*^9, 3.568268599194537*^9}, { 3.5682686348873997`*^9, 3.568268637773405*^9}, {3.5682686944951043`*^9, 3.568268872273017*^9}, {3.5682689420207396`*^9, 3.568269016947671*^9}, { 3.5682695040741262`*^9, 3.568269601153097*^9}, {3.5682696652380095`*^9, 3.5682696728352227`*^9}, {3.5682697489633565`*^9, 3.5682698308635006`*^9}, {3.568271156491429*^9, 3.568271160063835*^9}, { 3.568271244927984*^9, 3.568271369010602*^9}, {3.5682716250070515`*^9, 3.5682717312276382`*^9}, {3.5682717843301315`*^9, 3.5682718576814604`*^9}, {3.568271940673606*^9, 3.5682720536490045`*^9}, { 3.5682722259669075`*^9, 3.5682723223126764`*^9}, {3.568272370813162*^9, 3.568272411466833*^9}, {3.5682725893539457`*^9, 3.568272622238803*^9}, { 3.5682726936713285`*^9, 3.5682726960113325`*^9}, {3.568272741079812*^9, 3.56827275143823*^9}, {3.5682729218373294`*^9, 3.568272991070251*^9}, { 3.5682734285574193`*^9, 3.5682734302890224`*^9}, {3.5682734898811274`*^9, 3.5682735111595645`*^9}, {3.5682736115925407`*^9, 3.5682736313577757`*^9}, {3.5682738601945777`*^9, 3.568273987272401*^9}, { 3.5682763944346285`*^9, 3.5682764313910933`*^9}, 3.5682765128232365`*^9, { 3.5682766527398825`*^9, 3.568276660976697*^9}, {3.5682774496048822`*^9, 3.568277461663703*^9}, {3.5682852978767633`*^9, 3.568285382460112*^9}, { 3.568285675366227*^9, 3.568285707861084*^9}, {3.568285985822372*^9, 3.568285991485182*^9}, {3.568286358600627*^9, 3.568286369505046*^9}, { 3.5682869898869357`*^9, 3.568287001134555*^9}, {3.5682977174462996`*^9, 3.568297735994732*^9}, {3.568305934649544*^9, 3.5683059800144234`*^9}, { 3.5804489722380853`*^9, 3.580449074449465*^9}, {3.580449125945155*^9, 3.580449181777653*^9}, 3.580449245191765*^9, 3.580449330789115*^9, { 3.5804589977940884`*^9, 3.580459000102893*^9}, {3.5804590597729974`*^9, 3.5804590762778263`*^9}, 3.5804591100518856`*^9, 3.580459208191658*^9, { 3.5804592899358015`*^9, 3.580459292322606*^9}, {3.580459332664277*^9, 3.5804593337250786`*^9}, {3.5804599640909853`*^9, 3.5804599656041884`*^9}, {3.580460783217224*^9, 3.580460832840912*^9}, { 3.580460867847373*^9, 3.5804608846018023`*^9}, {3.580465026299877*^9, 3.5804650896203885`*^9}}], Cell[BoxData[{ RowBox[{ RowBox[{"Plot8", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"Graphics3D", "[", RowBox[{"{", RowBox[{ RowBox[{"Opacity", "[", "0.5", "]"}], ",", RowBox[{"Sphere", "[", RowBox[{ RowBox[{"{", RowBox[{ RowBox[{"wxh", "[", RowBox[{"[", "i", "]"}], "]"}], ",", RowBox[{"wyh", "[", RowBox[{"[", "i", "]"}], "]"}], ",", RowBox[{"wzh", "[", RowBox[{"[", "i", "]"}], "]"}]}], "}"}], ",", RowBox[{"a", "[", RowBox[{"[", RowBox[{ RowBox[{"i", "+", "cw"}], ",", "3"}], "]"}], "]"}]}], "]"}]}], "}"}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "bh"}], "}"}]}], "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"Plot8a", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"Graphics3D", "[", RowBox[{"{", RowBox[{ RowBox[{"Opacity", "[", "0.3", "]"}], ",", RowBox[{"Lighter", "[", "Cyan", "]"}], ",", RowBox[{"Sphere", "[", RowBox[{ RowBox[{"tpo", "[", RowBox[{"[", "i", "]"}], "]"}], ",", RowBox[{"rpo", "[", RowBox[{"[", "i", "]"}], "]"}]}], "]"}]}], "}"}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "cj"}], "}"}]}], "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"Plot8b", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"Graphics3D", "[", RowBox[{"{", RowBox[{ RowBox[{"Opacity", "[", "0.3", "]"}], ",", RowBox[{"Lighter", "[", "Yellow", "]"}], ",", RowBox[{"Sphere", "[", RowBox[{ RowBox[{"tpu", "[", RowBox[{"[", "i", "]"}], "]"}], ",", RowBox[{"rpi", "[", RowBox[{"[", "i", "]"}], "]"}]}], "]"}]}], "}"}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "cj"}], "}"}]}], "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"Plot8d", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"Graphics3D", "[", RowBox[{"{", RowBox[{ RowBox[{"Opacity", "[", "0.4", "]"}], ",", RowBox[{"Lighter", "[", "Red", "]"}], ",", RowBox[{"Sphere", "[", RowBox[{ RowBox[{"tplo", "[", RowBox[{"[", "i", "]"}], "]"}], ",", "rlo"}], "]"}]}], "}"}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "oj"}], "}"}]}], "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"Plot8e", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"Graphics3D", "[", RowBox[{"{", RowBox[{ RowBox[{"Opacity", "[", "0.4", "]"}], ",", RowBox[{"Lighter", "[", "Red", "]"}], ",", RowBox[{"Sphere", "[", RowBox[{ RowBox[{"tplu", "[", RowBox[{"[", "i", "]"}], "]"}], ",", "rlo"}], "]"}]}], "}"}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "oj"}], "}"}]}], "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"Plot8f", "=", RowBox[{"Graphics3D", "[", RowBox[{"{", RowBox[{ RowBox[{"Opacity", "[", "0.4", "]"}], ",", RowBox[{"Lighter", "[", "Blue", "]"}], ",", RowBox[{"Sphere", "[", RowBox[{ RowBox[{"tpln", "[", RowBox[{"[", "1", "]"}], "]"}], ",", "rln"}], "]"}]}], "}"}], "]"}]}], ";"}], "\n", RowBox[{ RowBox[{"Plot8ib", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"Graphics3D", "[", RowBox[{"{", RowBox[{ RowBox[{"Opacity", "[", "0.4", "]"}], ",", RowBox[{"Lighter", "[", "Red", "]"}], ",", RowBox[{"Sphere", "[", RowBox[{ RowBox[{"tpso", "[", RowBox[{"[", "i", "]"}], "]"}], ",", RowBox[{"rlos", "[", RowBox[{"[", "i", "]"}], "]"}]}], "]"}]}], "}"}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "hj"}], "}"}]}], "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"Plot8jb", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"Graphics3D", "[", RowBox[{"{", RowBox[{ RowBox[{"Opacity", "[", "0.4", "]"}], ",", RowBox[{"Lighter", "[", "Red", "]"}], ",", RowBox[{"Sphere", "[", RowBox[{ RowBox[{"tpsu", "[", RowBox[{"[", "i", "]"}], "]"}], ",", RowBox[{"rlos", "[", RowBox[{"[", "i", "]"}], "]"}]}], "]"}]}], "}"}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "hj"}], "}"}]}], "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"Plot9", "=", " ", RowBox[{"Table", "[", RowBox[{ RowBox[{"Graphics3D", "[", RowBox[{"{", RowBox[{ RowBox[{"Lighter", "[", RowBox[{"Gray", ",", "0.8"}], "]"}], ",", RowBox[{"Tube", "[", RowBox[{ RowBox[{"{", RowBox[{ RowBox[{"{", RowBox[{ RowBox[{"x", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "1"}], "]"}], "]"}], "]"}], "]"}], ",", RowBox[{"y", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "1"}], "]"}], "]"}], "]"}], "]"}], ",", RowBox[{"z", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "1"}], "]"}], "]"}], "]"}], "]"}]}], "}"}], ",", RowBox[{"{", RowBox[{ RowBox[{"x", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "2"}], "]"}], "]"}], "]"}], "]"}], ",", RowBox[{"y", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "2"}], "]"}], "]"}], "]"}], "]"}], ",", RowBox[{"z", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "2"}], "]"}], "]"}], "]"}], "]"}]}], "}"}]}], "}"}], ",", "0.07"}], "]"}]}], "}"}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "nb"}], "}"}]}], "]"}]}], ";"}]}], "Input", CellChangeTimes->{{3.5681365021632137`*^9, 3.5681365171392403`*^9}, { 3.568136560351316*^9, 3.5681365863097615`*^9}, {3.5681369135895367`*^9, 3.5681369265999594`*^9}, {3.568137821916732*^9, 3.5681378378443604`*^9}, { 3.5682072492149415`*^9, 3.5682072529901485`*^9}, 3.568209802830227*^9, { 3.5682216503836985`*^9, 3.5682217583046885`*^9}, {3.5682217912831464`*^9, 3.568221843465238*^9}, {3.5682219760654707`*^9, 3.5682221133457117`*^9}, { 3.568222159615393*^9, 3.5682221693498106`*^9}, {3.5682222565227633`*^9, 3.5682222578487663`*^9}, 3.5682224736283445`*^9, 3.5682227227607822`*^9, 3.5682227558640404`*^9, {3.568222818810151*^9, 3.5682228486062036`*^9}, { 3.5682230057764797`*^9, 3.5682230079916835`*^9}, {3.568223041952943*^9, 3.5682230548229656`*^9}, 3.5682232619601297`*^9, 3.5682233000709963`*^9, { 3.568223536645412*^9, 3.5682235381118145`*^9}, {3.568223591151908*^9, 3.568223591526308*^9}, {3.5682236491528096`*^9, 3.568223657483224*^9}, { 3.568223713222122*^9, 3.5682237532361927`*^9}, {3.568223800379475*^9, 3.568223827648323*^9}, {3.5682238887380304`*^9, 3.5682238893152313`*^9}, { 3.5682240287170763`*^9, 3.5682240612431335`*^9}, 3.5682241088076167`*^9, { 3.568224198772975*^9, 3.5682242396450467`*^9}, {3.568224282170721*^9, 3.5682243185031853`*^9}, {3.568224437890195*^9, 3.568224439590598*^9}, { 3.568224572253231*^9, 3.5682245867144566`*^9}, {3.5682247081762695`*^9, 3.568224733557514*^9}, {3.56822480520844*^9, 3.5682248433505073`*^9}, { 3.568224884206979*^9, 3.5682248959069996`*^9}, {3.568224982830352*^9, 3.5682250047639904`*^9}, {3.56822503870965*^9, 3.5682250803305235`*^9}, { 3.5682251223413973`*^9, 3.568225141451431*^9}, {3.568225234177994*^9, 3.5682252929588966`*^9}, {3.5682253775890455`*^9, 3.568225482140429*^9}, { 3.56822551694409*^9, 3.5682255297205124`*^9}, {3.568225573197789*^9, 3.5682255809666023`*^9}, 3.568225660698343*^9, 3.5682257301964645`*^9, { 3.568225765078126*^9, 3.5682257828933573`*^9}, {3.568225927026843*^9, 3.568225927416844*^9}, {3.568267062420238*^9, 3.568267081358671*^9}, { 3.568267188328059*^9, 3.5682672830358257`*^9}, {3.5682676367040462`*^9, 3.568267747979042*^9}, 3.5682678404716043`*^9, 3.568267882030078*^9, { 3.5682679252577534`*^9, 3.568267996612279*^9}, {3.5682680488879704`*^9, 3.568268061133992*^9}, {3.568268100914062*^9, 3.5682681150944867`*^9}, { 3.5682681672609787`*^9, 3.5682681709113846`*^9}, {3.568268272904364*^9, 3.5682683182536435`*^9}, {3.5682685202739983`*^9, 3.568268599194537*^9}, { 3.5682686348873997`*^9, 3.568268637773405*^9}, {3.5682686944951043`*^9, 3.568268872273017*^9}, {3.5682689420207396`*^9, 3.568269016947671*^9}, { 3.5682695040741262`*^9, 3.568269601153097*^9}, {3.5682696652380095`*^9, 3.5682696728352227`*^9}, {3.5682697489633565`*^9, 3.5682698308635006`*^9}, {3.568271156491429*^9, 3.568271160063835*^9}, { 3.568271244927984*^9, 3.568271369010602*^9}, {3.5682716250070515`*^9, 3.5682717312276382`*^9}, {3.5682717843301315`*^9, 3.5682718576814604`*^9}, {3.568271940673606*^9, 3.5682720536490045`*^9}, { 3.5682722259669075`*^9, 3.5682723223126764`*^9}, {3.568272370813162*^9, 3.568272411466833*^9}, {3.5682725893539457`*^9, 3.568272622238803*^9}, { 3.5682726936713285`*^9, 3.5682726960113325`*^9}, {3.568272741079812*^9, 3.56827275143823*^9}, {3.5682729218373294`*^9, 3.568272991070251*^9}, { 3.5682734285574193`*^9, 3.5682734302890224`*^9}, {3.5682734898811274`*^9, 3.5682735111595645`*^9}, {3.5682736115925407`*^9, 3.5682736313577757`*^9}, {3.5682738601945777`*^9, 3.568273987272401*^9}, { 3.5682763944346285`*^9, 3.5682764313910933`*^9}, 3.5682765128232365`*^9, { 3.5682766527398825`*^9, 3.568276660976697*^9}, {3.5682774496048822`*^9, 3.568277461663703*^9}, {3.5682852978767633`*^9, 3.568285382460112*^9}, { 3.568285675366227*^9, 3.568285707861084*^9}, {3.568285985822372*^9, 3.568285991485182*^9}, {3.568286358600627*^9, 3.568286369505046*^9}, { 3.5682869898869357`*^9, 3.568287001134555*^9}, {3.5682977174462996`*^9, 3.568297735994732*^9}, {3.568305934649544*^9, 3.5683059800144234`*^9}, { 3.5804489722380853`*^9, 3.580449074449465*^9}, {3.580449125945155*^9, 3.580449181777653*^9}, 3.580449245191765*^9, 3.580449330789115*^9, { 3.5804589977940884`*^9, 3.580459000102893*^9}, {3.5804590597729974`*^9, 3.5804590762778263`*^9}, 3.5804591100518856`*^9, 3.580459208191658*^9, { 3.5804592899358015`*^9, 3.580459292322606*^9}, {3.580459332664277*^9, 3.5804593337250786`*^9}, {3.5804599640909853`*^9, 3.5804599656041884`*^9}, {3.580460783217224*^9, 3.580460832840912*^9}, { 3.580460867847373*^9, 3.5804608846018023`*^9}, {3.580465026299877*^9, 3.5804651023032103`*^9}, {3.5804653879553123`*^9, 3.580465390466917*^9}, { 3.5804654257853785`*^9, 3.580465427017781*^9}, 3.580563302891245*^9, { 3.580638256506552*^9, 3.5806382778005896`*^9}, {3.5806383207942653`*^9, 3.5806383338202877`*^9}, {3.580662210481985*^9, 3.5806622187343993`*^9}}], Cell[CellGroupData[{ Cell[BoxData[ RowBox[{"Show", "[", RowBox[{ "Plot1o", ",", "Plot2", ",", "Plot7", ",", "Plot8", ",", "Plot8a", ",", "Plot8b", ",", "Plot8d", ",", "Plot8e", ",", "Plot8f", ",", "Plot8ib", ",", "Plot8jb", ",", "Plot9", ",", RowBox[{"{", RowBox[{ RowBox[{"AspectRatio", "\[Rule]", "Automatic"}], ",", RowBox[{"Boxed", "\[Rule]", "False"}], ",", RowBox[{"SphericalRegion", "->", "True"}]}], "}"}]}], "]"}]], "Input", CellChangeTimes->{{3.5681365021632137`*^9, 3.5681365171392403`*^9}, { 3.568136560351316*^9, 3.5681365863097615`*^9}, {3.5681369135895367`*^9, 3.5681369265999594`*^9}, {3.568137821916732*^9, 3.5681378378443604`*^9}, { 3.5682072492149415`*^9, 3.5682072529901485`*^9}, 3.568209802830227*^9, { 3.5682216503836985`*^9, 3.5682217583046885`*^9}, {3.5682217912831464`*^9, 3.568221843465238*^9}, {3.5682219760654707`*^9, 3.5682221133457117`*^9}, { 3.568222159615393*^9, 3.5682221693498106`*^9}, {3.5682222565227633`*^9, 3.5682222578487663`*^9}, 3.5682224736283445`*^9, 3.5682227227607822`*^9, 3.5682227558640404`*^9, {3.568222818810151*^9, 3.5682228486062036`*^9}, { 3.5682230057764797`*^9, 3.5682230079916835`*^9}, {3.568223041952943*^9, 3.5682230548229656`*^9}, 3.5682232619601297`*^9, 3.5682233000709963`*^9, { 3.568223536645412*^9, 3.5682235381118145`*^9}, {3.568223591151908*^9, 3.568223591526308*^9}, {3.5682236491528096`*^9, 3.568223657483224*^9}, { 3.568223713222122*^9, 3.5682237532361927`*^9}, {3.568223800379475*^9, 3.568223827648323*^9}, {3.5682238887380304`*^9, 3.5682238893152313`*^9}, { 3.5682240287170763`*^9, 3.5682240612431335`*^9}, 3.5682241088076167`*^9, { 3.568224198772975*^9, 3.5682242396450467`*^9}, {3.568224282170721*^9, 3.5682243185031853`*^9}, {3.568224437890195*^9, 3.568224439590598*^9}, { 3.568224572253231*^9, 3.5682245867144566`*^9}, {3.5682247081762695`*^9, 3.568224733557514*^9}, {3.56822480520844*^9, 3.5682248433505073`*^9}, { 3.568224884206979*^9, 3.5682248959069996`*^9}, {3.568224982830352*^9, 3.5682250047639904`*^9}, {3.56822503870965*^9, 3.5682250803305235`*^9}, { 3.5682251223413973`*^9, 3.568225141451431*^9}, {3.568225234177994*^9, 3.5682252929588966`*^9}, {3.5682253775890455`*^9, 3.568225482140429*^9}, { 3.56822551694409*^9, 3.5682255297205124`*^9}, {3.568225573197789*^9, 3.5682255809666023`*^9}, 3.568225660698343*^9, 3.5682257301964645`*^9, { 3.568225765078126*^9, 3.5682257828933573`*^9}, {3.568225927026843*^9, 3.568225927416844*^9}, {3.568267062420238*^9, 3.568267081358671*^9}, { 3.568267188328059*^9, 3.5682672830358257`*^9}, {3.5682676367040462`*^9, 3.568267747979042*^9}, 3.5682678404716043`*^9, 3.568267882030078*^9, { 3.5682679252577534`*^9, 3.568267996612279*^9}, {3.5682680488879704`*^9, 3.568268061133992*^9}, {3.568268100914062*^9, 3.5682681150944867`*^9}, { 3.5682681672609787`*^9, 3.5682681709113846`*^9}, {3.568268272904364*^9, 3.5682683182536435`*^9}, {3.5682685202739983`*^9, 3.568268599194537*^9}, { 3.5682686348873997`*^9, 3.568268637773405*^9}, {3.5682686944951043`*^9, 3.568268872273017*^9}, {3.5682689420207396`*^9, 3.568269016947671*^9}, { 3.5682695040741262`*^9, 3.568269601153097*^9}, {3.5682696652380095`*^9, 3.5682696728352227`*^9}, {3.5682697489633565`*^9, 3.5682698308635006`*^9}, {3.568271156491429*^9, 3.568271160063835*^9}, { 3.568271244927984*^9, 3.568271369010602*^9}, {3.5682716250070515`*^9, 3.5682717312276382`*^9}, {3.5682717843301315`*^9, 3.5682718576814604`*^9}, {3.568271940673606*^9, 3.5682720536490045`*^9}, { 3.5682722259669075`*^9, 3.5682723223126764`*^9}, {3.568272370813162*^9, 3.568272411466833*^9}, {3.5682725893539457`*^9, 3.568272622238803*^9}, { 3.5682726936713285`*^9, 3.5682726960113325`*^9}, {3.568272741079812*^9, 3.56827275143823*^9}, {3.5682729218373294`*^9, 3.568272991070251*^9}, { 3.5682734285574193`*^9, 3.5682734302890224`*^9}, {3.5682734898811274`*^9, 3.5682735111595645`*^9}, {3.5682736115925407`*^9, 3.5682736313577757`*^9}, {3.5682738601945777`*^9, 3.568273987272401*^9}, { 3.5682763944346285`*^9, 3.5682764313910933`*^9}, 3.5682765128232365`*^9, { 3.5682766527398825`*^9, 3.568276660976697*^9}, {3.5682774496048822`*^9, 3.568277461663703*^9}, {3.5682852978767633`*^9, 3.568285382460112*^9}, { 3.568285675366227*^9, 3.568285707861084*^9}, {3.568285985822372*^9, 3.568285991485182*^9}, {3.568286358600627*^9, 3.568286369505046*^9}, { 3.5682869898869357`*^9, 3.568287001134555*^9}, {3.5682977174462996`*^9, 3.568297735994732*^9}, {3.568305934649544*^9, 3.5683059800144234`*^9}, { 3.5804489722380853`*^9, 3.580449074449465*^9}, {3.580449125945155*^9, 3.580449181777653*^9}, 3.580449245191765*^9, 3.580449330789115*^9, { 3.5804589977940884`*^9, 3.580459000102893*^9}, {3.5804590597729974`*^9, 3.5804590762778263`*^9}, 3.5804591100518856`*^9, 3.580459208191658*^9, { 3.5804592899358015`*^9, 3.580459292322606*^9}, {3.580459332664277*^9, 3.5804593337250786`*^9}, {3.5804599640909853`*^9, 3.5804599656041884`*^9}, {3.580460783217224*^9, 3.580460832840912*^9}, { 3.580460867847373*^9, 3.5804608846018023`*^9}, {3.580465026299877*^9, 3.580465098200403*^9}, 3.580465296975952*^9, {3.580488471874737*^9, 3.580488483902358*^9}, {3.5805633839333873`*^9, 3.5805634045098233`*^9}, { 3.5806383829291744`*^9, 3.580638410634823*^9}, {3.5806384862325554`*^9, 3.5806384895397615`*^9}, {3.5806386881125107`*^9, 3.580638692293318*^9}, { 3.5806622238512087`*^9, 3.580662229404818*^9}}], Cell[BoxData[ Graphics3DBox[{ {RGBColor[0.4, 0.2666666666666667, 0.13333333333333336`], Opacity[0.8], SphereBox[{{-0.8821070892659999, -0.774562782606, -0.384005551282}}, 0.255]}, {RGBColor[0.4, 0.2666666666666667, 0.13333333333333336`], Opacity[0.8], SphereBox[{{1.553566421312, 0.708006632886, -0.425407558216}}, 0.255]}, {RGBColor[0.6, 0.6, 1.], Opacity[0.8], SphereBox[{{-2.6152296059199998`, 0.37684726919399997`, 1.3636716350240001`}}, 0.24]}, {RGBColor[1., 0.6, 0.6], Opacity[0.8], SphereBox[{{3.4526238883, -0.0221266127614, -1.9264811706999998`}}, 0.178]}, {RGBColor[1., 0.6, 0.6], Opacity[0.8], SphereBox[{{1.7886955788619998`, 2.5540213807799996`, 0.896743017136}}, 0.178]}, {RGBColor[1, 1, 1], Opacity[0.8], SphereBox[{{-4.261634486159999, -0.625289546414, 1.391662256536}}, 0.12]}, {RGBColor[1, 1, 1], Opacity[0.8], SphereBox[{{-1.8381610466379998`, 0.383251550608, 3.12753432452}}, 0.12]}, {RGBColor[1, 1, 1], Opacity[0.8], SphereBox[{{5.0214933107599995`, 0.9328424529139999, -1.9531452045599997`}}, 0.12]}, {RGBColor[1, 1, 1], Opacity[0.8], SphereBox[{{-1.729991240672, -0.781785315378, -2.3086782541999997`}}, 0.12]}, {RGBColor[1, 1, 1], Opacity[0.8], SphereBox[{{-0.489242502496, -2.7511953916199996`, 0.21811784409799997`}}, 0.12]}, Text3DBox[ "1", {-1.382107089266, -0.774562782606, -0.384005551282}, {1, 0}], Text3DBox["2", {1.053566421312, 0.708006632886, -0.425407558216}, {1, 0}], Text3DBox["3", {-3.1152296059199998`, 0.37684726919399997`, 1.3636716350240001`}, {1, 0}], Text3DBox["4", {2.9526238883, -0.0221266127614, -1.9264811706999998`}, {1, 0}], Text3DBox["5", {1.2886955788619998`, 2.5540213807799996`, 0.896743017136}, {1, 0}], Text3DBox["6", {-4.761634486159999, -0.625289546414, 1.391662256536}, {1, 0}], Text3DBox["7", {-2.3381610466379996`, 0.383251550608, 3.12753432452}, {1, 0}], Text3DBox["8", {4.5214933107599995`, 0.9328424529139999, -1.9531452045599997`}, {1, 0}], Text3DBox[ "9", {-2.2299912406719997`, -0.781785315378, -2.3086782541999997`}, {1, 0}], Text3DBox["10", {-0.989242502496, -2.7511953916199996`, 0.21811784409799997`}, {1, 0}], {Opacity[0.5], SphereBox[{ 0.3357296660229998, -0.03327807486000012, -0.40470655474899997`}, 1.1584533977991753`]}, {Opacity[0.5], SphereBox[{-1.7661442196288575`, -0.187247559196764, 0.5074556753400041}, 1.1186605823984912`]}, {Opacity[0.5], SphereBox[{2.536443761878381, 0.33011842506930034`, -1.202304132374262}, 1.0411930043923527`]}, {Opacity[0.5], SphereBox[{1.6757042312872517`, 1.666918750970904, 0.2613833843180955}, 0.9183958903548698]}, {Opacity[0.5], SphereBox[{-3.78837007399577, -0.33722207489525885`, 1.3836162617779808`}, 1.1609178827162965`]}, {Opacity[0.5], SphereBox[{-2.0615506341776806`, 0.3814104649451295, 2.6204638041952295`}, 1.1607563932917122`]}, {Opacity[0.5], SphereBox[{4.594439647091042, 0.6728953646804032, -1.9458871286582773`}, 1.158252784473651]}, {Opacity[0.5], SphereBox[{-1.4921352367338887`, -0.7797591862415947, \ -1.7687519479402325`}, 1.2457701577720226`]}, {Opacity[0.5], SphereBox[{-0.5994443124529929, -2.1967333747600217`, 0.049217184117737456`}, 1.2459239498040702`]}, {RGBColor[ NCache[ Rational[1, 3], 0.3333333333333333], 1, 1], Opacity[0.3], SphereBox[{2.02177368233364, -0.034570123845503176`, 0.5281316025365805}, 1.2961]}, {RGBColor[ NCache[ Rational[1, 3], 0.3333333333333333], 1, 1], Opacity[0.3], SphereBox[{2.1815466054523966`, 1.9309569089132632`, 1.6968148794110687`}, 1.0875]}, {RGBColor[1, 1, NCache[ Rational[1, 3], 0.3333333333333333]], Opacity[0.3], SphereBox[{1.0853591602903594`, 1.4505833896175027`, -1.3789467189685807`}, 1.2961]}, {RGBColor[1, 1, NCache[ Rational[1, 3], 0.3333333333333333]], Opacity[0.3], SphereBox[{1.3958445522716028`, 3.1770858526467354`, 0.09667115486093153}, 1.0875]}, {RGBColor[1, NCache[ Rational[1, 3], 0.3333333333333333], NCache[ Rational[1, 3], 0.3333333333333333]], Opacity[0.4], SphereBox[{2.910339531299611, 3.2174402204264085`, 0.8626366077332808}, 1.125]}, {RGBColor[1, NCache[ Rational[1, 3], 0.3333333333333333], NCache[ Rational[1, 3], 0.3333333333333333]], Opacity[0.4], SphereBox[{0.8950299146847294, 3.0384975019409897`, 1.712841987050434}, 1.125]}, {RGBColor[ NCache[ Rational[1, 3], 0.3333333333333333], NCache[ Rational[1, 3], 0.3333333333333333], 1], Opacity[0.4], SphereBox[{-2.81919375726058, 1.7310527525736152`, 0.8616356863584699}, 1.246]}, {RGBColor[1, NCache[ Rational[1, 3], 0.3333333333333333], NCache[ Rational[1, 3], 0.3333333333333333]], Opacity[0.4], SphereBox[{3.788789717204646, -1.3139005607605987`, -1.5301349044788888`}, 1.125]}, {RGBColor[1, NCache[ Rational[1, 3], 0.3333333333333333], NCache[ Rational[1, 3], 0.3333333333333333]], Opacity[0.4], SphereBox[{2.9556683645700526`, 0.007417151318330362, -3.2268427102105677`}, 1.125]}, {RGBColor[0.9, 0.9, 0.9], TubeBox[{{1.553566421312, 0.708006632886, -0.425407558216}, {-0.8821070892659999, -0.774562782606, \ -0.384005551282}}, 0.07]}, {RGBColor[0.9, 0.9, 0.9], TubeBox[{{-2.6152296059199998`, 0.37684726919399997`, 1.3636716350240001`}, {-0.8821070892659999, -0.774562782606, \ -0.384005551282}}, 0.07]}, {RGBColor[0.9, 0.9, 0.9], TubeBox[{{3.4526238883, -0.0221266127614, -1.9264811706999998`}, { 1.553566421312, 0.708006632886, -0.425407558216}}, 0.07]}, {RGBColor[0.9, 0.9, 0.9], TubeBox[{{1.7886955788619998`, 2.5540213807799996`, 0.896743017136}, { 1.553566421312, 0.708006632886, -0.425407558216}}, 0.07]}, {RGBColor[0.9, 0.9, 0.9], TubeBox[{{-4.261634486159999, -0.625289546414, 1.391662256536}, {-2.6152296059199998`, 0.37684726919399997`, 1.3636716350240001`}}, 0.07]}, {RGBColor[0.9, 0.9, 0.9], TubeBox[{{-1.8381610466379998`, 0.383251550608, 3.12753432452}, {-2.6152296059199998`, 0.37684726919399997`, 1.3636716350240001`}}, 0.07]}, {RGBColor[0.9, 0.9, 0.9], TubeBox[{{5.0214933107599995`, 0.9328424529139999, -1.9531452045599997`}, { 3.4526238883, -0.0221266127614, -1.9264811706999998`}}, 0.07]}, {RGBColor[0.9, 0.9, 0.9], TubeBox[{{-1.729991240672, -0.781785315378, -2.3086782541999997`}, \ {-0.8821070892659999, -0.774562782606, -0.384005551282}}, 0.07]}, {RGBColor[0.9, 0.9, 0.9], TubeBox[{{-0.489242502496, -2.7511953916199996`, 0.21811784409799997`}, {-0.8821070892659999, -0.774562782606, \ -0.384005551282}}, 0.07]}}, AspectRatio->Automatic, Boxed->False, ImageSize->{720.000009536742, 720.0000190734868}, SphericalRegion->True, ViewPoint->{1.720898676356681, -1.8431868224449037`, 2.256362134782289}, ViewVertical->{0.3505745764891501, 0.4396191561685159, 1.1582764002606154`}]], "Output", CellChangeTimes->{3.5808786387583327`*^9, 3.580878763589752*^9, 3.5808850272218885`*^9}] }, Open ]], Cell[CellGroupData[{ Cell[BoxData[{ RowBox[{ RowBox[{ RowBox[{"tc", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"{", RowBox[{ RowBox[{"x", "[", RowBox[{"[", "i", "]"}], "]"}], ",", RowBox[{"y", "[", RowBox[{"[", "i", "]"}], "]"}], ",", RowBox[{"z", "[", RowBox[{"[", "i", "]"}], "]"}]}], "}"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "bc"}], "}"}]}], "]"}]}], ";"}], " ", RowBox[{"(*", " ", RowBox[{"core", " ", "clouds"}], " ", "*)"}]}], "\[IndentingNewLine]", RowBox[{ RowBox[{ RowBox[{"twc", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"{", RowBox[{ RowBox[{"wx", "[", RowBox[{"[", "i", "]"}], "]"}], ",", RowBox[{"wy", "[", RowBox[{"[", "i", "]"}], "]"}], ",", RowBox[{"wz", "[", RowBox[{"[", "i", "]"}], "]"}]}], "}"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "cw"}], "}"}]}], "]"}]}], ";"}], " ", RowBox[{"(*", " ", RowBox[{"Bond", " ", "c\[ODoubleDot]ouds", " ", "between", " ", "cores"}], " ", "*)"}]}], "\[IndentingNewLine]", RowBox[{ RowBox[{ RowBox[{"twh", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"{", RowBox[{ RowBox[{"wxh", "[", RowBox[{"[", "i", "]"}], "]"}], ",", RowBox[{"wyh", "[", RowBox[{"[", "i", "]"}], "]"}], ",", RowBox[{"wzh", "[", RowBox[{"[", "i", "]"}], "]"}]}], "}"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "bh"}], "}"}]}], "]"}]}], ";"}], " ", RowBox[{"(*", " ", RowBox[{"H", "-", RowBox[{"bonding", " ", "clouds"}]}], " ", "*)"}], " "}], "\[IndentingNewLine]", RowBox[{ RowBox[{"tw", "=", RowBox[{"Join", "[", RowBox[{ "tc", ",", "twc", ",", "twh", ",", "tpo", ",", "tpu", ",", "tplo", ",", "tplu", ",", "tpso", ",", "tpsu", ",", RowBox[{"{", RowBox[{"tpln", "[", RowBox[{"[", "1", "]"}], "]"}], "}"}]}], "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{"bt", "=", RowBox[{"Length", "[", "tw", "]"}]}]}], "Input", CellChangeTimes->{{3.5804614754216404`*^9, 3.5804614810532503`*^9}, { 3.580461527603732*^9, 3.5804615546541796`*^9}, 3.5804647573086047`*^9, 3.5804649196424894`*^9, {3.58048949832534*^9, 3.5804895043313503`*^9}, 3.580489609803136*^9, 3.5805634622611246`*^9, {3.5806624085711327`*^9, 3.5806624105679364`*^9}, 3.580663259724228*^9, {3.58069826303615*^9, 3.580698265001753*^9}, {3.5806993866437235`*^9, 3.580699392290933*^9}}], Cell[BoxData["23"], "Output", CellChangeTimes->{3.5808786387739325`*^9, 3.580878763589752*^9, 3.5808850272218885`*^9}] }, Open ]], Cell[CellGroupData[{ Cell[BoxData[ RowBox[{ RowBox[{"(*", " ", RowBox[{"cloud", "-", RowBox[{"cloud", " ", "distances"}]}], " ", "*)"}], "\[IndentingNewLine]", RowBox[{ RowBox[{ RowBox[{"dw", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"Norm", "[", RowBox[{ RowBox[{"tw", "[", RowBox[{"[", "i", "]"}], "]"}], "-", RowBox[{"tw", "[", RowBox[{"[", "j", "]"}], "]"}]}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "bt"}], "}"}], ",", RowBox[{"{", RowBox[{"j", ",", "1", ",", "bt"}], "}"}]}], "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{"MatrixForm", "[", "tw", "]"}]}]}]], "Input", CellChangeTimes->{{3.5804614754216404`*^9, 3.5804614810532503`*^9}, { 3.580461527603732*^9, 3.5804615546541796`*^9}, {3.5804647573086047`*^9, 3.58046477754184*^9}, {3.580464923870097*^9, 3.5804649422313294`*^9}, 3.5804897528397865`*^9, 3.580489783634241*^9, {3.5806992630915065`*^9, 3.5806992662895117`*^9}, {3.5806993164435997`*^9, 3.5806993167712*^9}}], Cell[BoxData[ TagBox[ RowBox[{"(", "\[NoBreak]", GridBox[{ { RowBox[{"-", "0.8821070892659999`"}], RowBox[{"-", "0.774562782606`"}], RowBox[{"-", "0.384005551282`"}]}, {"1.553566421312`", "0.708006632886`", RowBox[{"-", "0.425407558216`"}]}, { RowBox[{"-", "2.6152296059199998`"}], "0.37684726919399997`", "1.3636716350240001`"}, {"3.4526238883`", RowBox[{"-", "0.0221266127614`"}], RowBox[{"-", "1.9264811706999998`"}]}, {"1.7886955788619998`", "2.5540213807799996`", "0.896743017136`"}, {"0.3357296660229998`", RowBox[{"-", "0.03327807486000012`"}], RowBox[{"-", "0.40470655474899997`"}]}, { RowBox[{"-", "1.7661442196288575`"}], RowBox[{"-", "0.187247559196764`"}], "0.5074556753400041`"}, {"2.536443761878381`", "0.33011842506930034`", RowBox[{"-", "1.202304132374262`"}]}, {"1.6757042312872517`", "1.666918750970904`", "0.2613833843180955`"}, { RowBox[{"-", "3.78837007399577`"}], RowBox[{"-", "0.33722207489525885`"}], "1.3836162617779808`"}, { RowBox[{"-", "2.0615506341776806`"}], "0.3814104649451295`", "2.6204638041952295`"}, {"4.594439647091042`", "0.6728953646804032`", RowBox[{"-", "1.9458871286582773`"}]}, { RowBox[{"-", "1.4921352367338887`"}], RowBox[{"-", "0.7797591862415947`"}], RowBox[{"-", "1.7687519479402325`"}]}, { RowBox[{"-", "0.5994443124529929`"}], RowBox[{"-", "2.1967333747600217`"}], "0.049217184117737456`"}, {"2.02177368233364`", RowBox[{"-", "0.034570123845503176`"}], "0.5281316025365805`"}, {"2.1815466054523966`", "1.9309569089132632`", "1.6968148794110687`"}, {"1.0853591602903594`", "1.4505833896175027`", RowBox[{"-", "1.3789467189685807`"}]}, {"1.3958445522716028`", "3.1770858526467354`", "0.09667115486093153`"}, {"2.910339531299611`", "3.2174402204264085`", "0.8626366077332808`"}, {"0.8950299146847294`", "3.0384975019409897`", "1.712841987050434`"}, {"3.788789717204646`", RowBox[{"-", "1.3139005607605987`"}], RowBox[{"-", "1.5301349044788888`"}]}, {"2.9556683645700526`", "0.007417151318330362`", RowBox[{"-", "3.2268427102105677`"}]}, { RowBox[{"-", "2.81919375726058`"}], "1.7310527525736152`", "0.8616356863584699`"} }, GridBoxAlignment->{ "Columns" -> {{Center}}, "ColumnsIndexed" -> {}, "Rows" -> {{Baseline}}, "RowsIndexed" -> {}}, GridBoxSpacings->{"Columns" -> { Offset[0.27999999999999997`], { Offset[0.7]}, Offset[0.27999999999999997`]}, "ColumnsIndexed" -> {}, "Rows" -> { Offset[0.2], { Offset[0.4]}, Offset[0.2]}, "RowsIndexed" -> {}}], "\[NoBreak]", ")"}], Function[BoxForm`e$, MatrixForm[BoxForm`e$]]]], "Output", CellChangeTimes->{3.5808786387895327`*^9, 3.5808787636053524`*^9, 3.5808850272374887`*^9}] }, Open ]], Cell[CellGroupData[{ Cell[BoxData[ RowBox[{ RowBox[{"(*", " ", RowBox[{"nucleus", "-", RowBox[{"nucleus", " ", "distances"}]}], " ", "*)"}], "\n", RowBox[{ RowBox[{ RowBox[{"tv1", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"t", "[", RowBox[{"[", "i", "]"}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "bc"}], "}"}]}], "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"tv2", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"{", RowBox[{"0", ",", "0", ",", "0"}], "}"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "cw"}], "}"}]}], "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"tv3", "=", " ", RowBox[{"Table", "[", RowBox[{ RowBox[{"t", "[", RowBox[{"[", "i", "]"}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", RowBox[{"bc", "+", "1"}], ",", "n"}], "}"}]}], "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"tv4", " ", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"{", RowBox[{"0", ",", "0", ",", "0"}], "}"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", RowBox[{"2", "*", "cj"}]}], "}"}]}], "]"}]}], ";"}], " ", "\[IndentingNewLine]", RowBox[{ RowBox[{"tv5", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"{", RowBox[{"0", ",", "0", ",", "0"}], "}"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", RowBox[{"2", "*", "oj"}]}], "}"}]}], "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"tv6", " ", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{"{", RowBox[{"0", ",", "0", ",", "0"}], "}"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", RowBox[{"2", "*", "hj"}]}], "}"}]}], "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"tv", " ", "=", " ", RowBox[{"Join", "[", RowBox[{ "tv1", ",", "tv2", ",", "tv3", ",", "tv4", ",", "tv5", ",", "tv6", ",", RowBox[{"{", RowBox[{"{", RowBox[{"0", ",", "0", ",", "0"}], "}"}], "}"}]}], "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{"MatrixForm", "[", "tv", "]"}], "\[IndentingNewLine]", RowBox[{"Length", "[", "tv", "]"}]}]}]], "Input", CellChangeTimes->{{3.5804614754216404`*^9, 3.5804614810532503`*^9}, { 3.580461527603732*^9, 3.5804615546541796`*^9}, {3.5804647573086047`*^9, 3.58046477754184*^9}, {3.580464923870097*^9, 3.5804649550077515`*^9}, { 3.5804899034268513`*^9, 3.5804899043784533`*^9}, 3.580563518639624*^9, { 3.5806389917358437`*^9, 3.5806389975078535`*^9}, {3.580662386512694*^9, 3.580662392799505*^9}, {3.5806992710631204`*^9, 3.5806992746979265`*^9}, { 3.5806994166737757`*^9, 3.580699420214982*^9}}], Cell[BoxData[ TagBox[ RowBox[{"(", "\[NoBreak]", GridBox[{ { RowBox[{"-", "0.8821070892659999`"}], RowBox[{"-", "0.774562782606`"}], RowBox[{"-", "0.384005551282`"}]}, {"1.553566421312`", "0.708006632886`", RowBox[{"-", "0.425407558216`"}]}, { RowBox[{"-", "2.6152296059199998`"}], "0.37684726919399997`", "1.3636716350240001`"}, {"3.4526238883`", RowBox[{"-", "0.0221266127614`"}], RowBox[{"-", "1.9264811706999998`"}]}, {"1.7886955788619998`", "2.5540213807799996`", "0.896743017136`"}, {"0", "0", "0"}, {"0", "0", "0"}, {"0", "0", "0"}, {"0", "0", "0"}, { RowBox[{"-", "4.261634486159999`"}], RowBox[{"-", "0.625289546414`"}], "1.391662256536`"}, { RowBox[{"-", "1.8381610466379998`"}], "0.383251550608`", "3.12753432452`"}, {"5.0214933107599995`", "0.9328424529139999`", RowBox[{"-", "1.9531452045599997`"}]}, { RowBox[{"-", "1.729991240672`"}], RowBox[{"-", "0.781785315378`"}], RowBox[{"-", "2.3086782541999997`"}]}, { RowBox[{"-", "0.489242502496`"}], RowBox[{"-", "2.7511953916199996`"}], "0.21811784409799997`"}, {"0", "0", "0"}, {"0", "0", "0"}, {"0", "0", "0"}, {"0", "0", "0"}, {"0", "0", "0"}, {"0", "0", "0"}, {"0", "0", "0"}, {"0", "0", "0"}, {"0", "0", "0"} }, GridBoxAlignment->{ "Columns" -> {{Center}}, "ColumnsIndexed" -> {}, "Rows" -> {{Baseline}}, "RowsIndexed" -> {}}, GridBoxSpacings->{"Columns" -> { Offset[0.27999999999999997`], { Offset[0.7]}, Offset[0.27999999999999997`]}, "ColumnsIndexed" -> {}, "Rows" -> { Offset[0.2], { Offset[0.4]}, Offset[0.2]}, "RowsIndexed" -> {}}], "\[NoBreak]", ")"}], Function[BoxForm`e$, MatrixForm[BoxForm`e$]]]], "Output", CellChangeTimes->{3.580878638805133*^9, 3.580878763620952*^9, 3.5808850272530885`*^9}], Cell[BoxData["23"], "Output", CellChangeTimes->{3.580878638805133*^9, 3.580878763620952*^9, 3.5808850272530885`*^9}] }, Open ]], Cell[CellGroupData[{ Cell[BoxData[{ RowBox[{ RowBox[{"ow", "=", RowBox[{"Join", "[", RowBox[{ RowBox[{"Table", "[", RowBox[{ RowBox[{"-", "2.0"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", RowBox[{"bc", "+", "nb"}]}], "}"}]}], "]"}], ",", RowBox[{"Table", "[", RowBox[{ RowBox[{"-", "0.5"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", RowBox[{"2", "*", "cj"}]}], "}"}]}], "]"}], ",", RowBox[{"Table", "[", RowBox[{ RowBox[{"-", "2.0"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", RowBox[{"2", "*", "oj"}]}], "}"}]}], "]"}], ",", RowBox[{"Table", "[", RowBox[{ RowBox[{"-", "2.0"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", RowBox[{"2", "*", "hj"}]}], "}"}]}], "]"}], ",", RowBox[{"{", RowBox[{"-", "2.0"}], "}"}]}], "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{" ", "ow"}], "\[IndentingNewLine]", RowBox[{"cnv", "=", RowBox[{"Join", "[", RowBox[{ RowBox[{"Table", "[", RowBox[{ RowBox[{"cn", "[", RowBox[{"[", "i", "]"}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "bc"}], "}"}]}], "]"}], ",", RowBox[{"Table", "[", RowBox[{"0.0", ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "cw"}], "}"}]}], "]"}], ",", RowBox[{"Table", "[", RowBox[{ RowBox[{"cn", "[", RowBox[{"[", "i", "]"}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", RowBox[{"bc", "+", "1"}], ",", "n"}], "}"}]}], "]"}], ",", RowBox[{"Table", "[", RowBox[{"0.0", ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", RowBox[{"2", "*", "cj"}]}], "}"}]}], "]"}], ",", RowBox[{"Table", "[", RowBox[{"0.0", ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", RowBox[{"2", "*", "oj"}]}], "}"}]}], "]"}], ",", RowBox[{"Table", "[", RowBox[{"0.0", ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", RowBox[{"2", "*", "hj"}]}], "}"}]}], "]"}], ",", RowBox[{"{", "0.0", "}"}]}], "]"}]}]}], "Input", CellChangeTimes->{{3.580461670421983*^9, 3.5804617339140944`*^9}, { 3.5805635991513653`*^9, 3.580563627184614*^9}, 3.5805636606934733`*^9, { 3.580662327762991*^9, 3.5806623748594737`*^9}}], Cell[BoxData[ RowBox[{"{", RowBox[{ RowBox[{"-", "2.`"}], ",", RowBox[{"-", "2.`"}], ",", RowBox[{"-", "2.`"}], ",", RowBox[{"-", "2.`"}], ",", RowBox[{"-", "2.`"}], ",", RowBox[{"-", "2.`"}], ",", RowBox[{"-", "2.`"}], ",", RowBox[{"-", "2.`"}], ",", RowBox[{"-", "2.`"}], ",", RowBox[{"-", "2.`"}], ",", RowBox[{"-", "2.`"}], ",", RowBox[{"-", "2.`"}], ",", RowBox[{"-", "2.`"}], ",", RowBox[{"-", "2.`"}], ",", RowBox[{"-", "0.5`"}], ",", RowBox[{"-", "0.5`"}], ",", RowBox[{"-", "0.5`"}], ",", RowBox[{"-", "0.5`"}], ",", RowBox[{"-", "2.`"}], ",", RowBox[{"-", "2.`"}], ",", RowBox[{"-", "2.`"}], ",", RowBox[{"-", "2.`"}], ",", RowBox[{"-", "2.`"}]}], "}"}]], "Output", CellChangeTimes->{3.580878638820733*^9, 3.580878763636552*^9, 3.580885027268688*^9}], Cell[BoxData[ RowBox[{"{", RowBox[{ "6.`", ",", "6.`", ",", "7.`", ",", "8.`", ",", "8.`", ",", "0.`", ",", "0.`", ",", "0.`", ",", "0.`", ",", "1.`", ",", "1.`", ",", "1.`", ",", "1.`", ",", "1.`", ",", "0.`", ",", "0.`", ",", "0.`", ",", "0.`", ",", "0.`", ",", "0.`", ",", "0.`", ",", "0.`", ",", "0.`"}], "}"}]], "Output", CellChangeTimes->{3.580878638820733*^9, 3.580878763636552*^9, 3.580885027268688*^9}] }, Open ]], Cell[CellGroupData[{ Cell[BoxData[ RowBox[{ RowBox[{"(*", " ", RowBox[{"nucleus", "-", RowBox[{"cloud", " ", "distances"}]}], " ", "*)"}], "\[IndentingNewLine]", RowBox[{ RowBox[{ RowBox[{"dcw", "=", RowBox[{"Table", "[", RowBox[{ RowBox[{ RowBox[{"sq", "=", RowBox[{"Norm", "[", RowBox[{ RowBox[{"tw", "[", RowBox[{"[", "i", "]"}], "]"}], "-", RowBox[{"tv", "[", RowBox[{"[", "j", "]"}], "]"}]}], "]"}]}], ";", RowBox[{"If", "[", RowBox[{ RowBox[{"(", RowBox[{ RowBox[{"sq", ">", " ", "0.1"}], " ", "&&", " ", RowBox[{"i", "\[NotEqual]", "j"}]}], ")"}], ",", RowBox[{"1", "/", "sq"}], ",", "0"}], "]"}]}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "bt"}], "}"}], ",", RowBox[{"{", RowBox[{"j", ",", "1", ",", "bt"}], "}"}]}], "]"}]}], ";"}], "\[IndentingNewLine]", RowBox[{"Length", "[", "dcw", "]"}]}]}]], "Input", CellChangeTimes->{3.5804649749445868`*^9}], Cell[BoxData["23"], "Output", CellChangeTimes->{3.5808786388363333`*^9, 3.580878763652152*^9, 3.5808850272842884`*^9}] }, Open ]], Cell[CellGroupData[{ Cell[BoxData[{ RowBox[{"Elcharge", "=", RowBox[{"Sum", "[", RowBox[{ RowBox[{"ow", "[", RowBox[{"[", "i", "]"}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", RowBox[{"Length", "[", "ow", "]"}]}], "}"}]}], "]"}]}], "\[IndentingNewLine]", RowBox[{"Length", "[", "ow", "]"}], "\[IndentingNewLine]", RowBox[{"Nuccharge", "=", RowBox[{"Sum", "[", RowBox[{ RowBox[{"cnv", "[", RowBox[{"[", "i", "]"}], "]"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", RowBox[{"Length", "[", "cnv", "]"}]}], "}"}]}], "]"}]}], "\[IndentingNewLine]", RowBox[{"Length", "[", "cnv", "]"}]}], "Input", CellChangeTimes->{3.580489056610564*^9}], Cell[BoxData[ RowBox[{"-", "40.`"}]], "Output", CellChangeTimes->{3.5808786388519335`*^9, 3.5808787636677523`*^9, 3.5808850272998886`*^9}], Cell[BoxData["23"], "Output", CellChangeTimes->{3.5808786388519335`*^9, 3.5808787636677523`*^9, 3.5808850272998886`*^9}], Cell[BoxData["40.`"], "Output", CellChangeTimes->{3.5808786388519335`*^9, 3.5808787636677523`*^9, 3.5808850272998886`*^9}], Cell[BoxData["23"], "Output", CellChangeTimes->{3.5808786388519335`*^9, 3.5808787636677523`*^9, 3.5808850272998886`*^9}] }, Open ]], Cell[CellGroupData[{ Cell[BoxData[{ RowBox[{ RowBox[{"Vee", "=", "0.0"}], ";"}], "\[IndentingNewLine]", RowBox[{"For", "[", RowBox[{ RowBox[{"i", "=", "1"}], ",", RowBox[{"i", "<", "bt"}], ",", RowBox[{"i", "++"}], ",", "\[IndentingNewLine]", RowBox[{"For", "[", RowBox[{ RowBox[{"j", "=", RowBox[{"i", "+", "1"}]}], ",", RowBox[{"j", "\[LessEqual]", "bt"}], ",", RowBox[{"j", "++"}], ",", "\[IndentingNewLine]", RowBox[{"Vee", "=", RowBox[{"Vee", "+", RowBox[{ RowBox[{"ow", "[", RowBox[{"[", "i", "]"}], "]"}], "*", RowBox[{ RowBox[{"ow", "[", RowBox[{"[", "j", "]"}], "]"}], "/", RowBox[{"dw", "[", RowBox[{"[", RowBox[{"i", ",", "j"}], "]"}], "]"}]}]}]}]}]}], "]"}]}], "]"}], "\[IndentingNewLine]", "Vee", "\[IndentingNewLine]", RowBox[{ RowBox[{"Vee", "=", RowBox[{"Vee", "-", RowBox[{"0.5", "*", "0.25", "*", RowBox[{"Sum", "[", RowBox[{ RowBox[{"1", "/", RowBox[{"rpo", "[", RowBox[{"[", "i", "]"}], "]"}]}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "cj"}], "}"}]}], "]"}]}]}]}], ";"}], "\[IndentingNewLine]"}], "Input", CellChangeTimes->{{3.5804618141918354`*^9, 3.580461913283209*^9}, 3.5804623255451336`*^9, {3.5804628735428963`*^9, 3.5804628958041353`*^9}, 3.580476850943878*^9, {3.580477105068324*^9, 3.5804771083443303`*^9}, { 3.5804771721796427`*^9, 3.5804771783728533`*^9}, {3.5804772740010214`*^9, 3.5804772770274267`*^9}, {3.580482892684083*^9, 3.5804828962564898`*^9}, { 3.580482954194991*^9, 3.5804829592026*^9}, {3.5804831929846106`*^9, 3.580483196182616*^9}, {3.5804872622642126`*^9, 3.5804872631222143`*^9}, { 3.5804873217939167`*^9, 3.580487322527118*^9}, {3.5804873526819715`*^9, 3.5804873772676144`*^9}, {3.580487884424505*^9, 3.5804878847053056`*^9}, 3.5804890446921434`*^9, {3.5805679277937627`*^9, 3.5805679641262264`*^9}}], Cell[BoxData["233.52885944709257`"], "Output", CellChangeTimes->{3.580878638867533*^9, 3.5808787636833525`*^9, 3.5808850273154883`*^9}] }, Open ]], Cell[CellGroupData[{ Cell[BoxData[{ RowBox[{ RowBox[{ RowBox[{"sc", "=", StyleBox["0.418", FontColor->RGBColor[1, 0, 0]]}], ";"}], " ", RowBox[{"(*", " ", RowBox[{"core", " ", "clouds"}], " ", "*)"}]}], "\[IndentingNewLine]", RowBox[{"For", "[", RowBox[{ RowBox[{"i", "=", "1"}], " ", ",", RowBox[{"i", "\[LessEqual]", "bc"}], ",", RowBox[{"i", "++"}], ",", RowBox[{"Vee", "=", RowBox[{"Vee", "+", RowBox[{"3", "*", RowBox[{"sc", "/", RowBox[{"u2", "[", RowBox[{"[", "i", "]"}], "]"}]}]}]}]}]}], "]"}], "\[IndentingNewLine]", RowBox[{ RowBox[{ RowBox[{"sw", "=", StyleBox["0.418", FontColor->RGBColor[1, 0, 0]]}], ";"}], " ", RowBox[{"(*", " ", RowBox[{"bonding", " ", "clouds"}], " ", "*)"}]}], "\[IndentingNewLine]", RowBox[{"For", "[", RowBox[{ RowBox[{"i", "=", "1"}], " ", ",", RowBox[{"i", "\[LessEqual]", "nb"}], ",", RowBox[{"i", "++"}], ",", RowBox[{"Vee", "=", RowBox[{"Vee", "+", RowBox[{"3", "*", RowBox[{"sw", "/", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "3"}], "]"}], "]"}]}]}]}]}]}], "]"}], "\[IndentingNewLine]", RowBox[{"For", "[", RowBox[{ RowBox[{"i", "=", "1"}], " ", ",", RowBox[{"i", "\[LessEqual]", "hj"}], ",", RowBox[{"i", "++"}], ",", RowBox[{"Vee", "=", RowBox[{"Vee", "+", RowBox[{"2", "*", "3", "*", RowBox[{"sw", "/", RowBox[{"rlos", "[", RowBox[{"[", "i", "]"}], "]"}]}]}]}]}]}], "]"}], "\[IndentingNewLine]", RowBox[{"For", "[", RowBox[{ RowBox[{"i", "=", "1"}], " ", ",", RowBox[{"i", "\[LessEqual]", "oj"}], ",", RowBox[{"i", "++"}], ",", RowBox[{"Vee", "=", RowBox[{"Vee", "+", RowBox[{"2", "*", "3", "*", RowBox[{"sw", "/", "rlo"}]}]}]}]}], "]"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"Vee", "=", RowBox[{"Vee", "+", RowBox[{"3", "*", RowBox[{"sw", "/", "rln"}]}]}]}], ";"}], "\[IndentingNewLine]", "Vee"}], "Input", CellChangeTimes->{{3.5804618141918354`*^9, 3.580461913283209*^9}, 3.5804623255451336`*^9, {3.5804628735428963`*^9, 3.5804628958041353`*^9}, 3.580476850943878*^9, {3.580477105068324*^9, 3.5804771083443303`*^9}, { 3.5804771721796427`*^9, 3.5804771783728533`*^9}, {3.5804772740010214`*^9, 3.5804772770274267`*^9}, {3.580482892684083*^9, 3.5804828962564898`*^9}, { 3.580482954194991*^9, 3.5804829592026*^9}, {3.5804831929846106`*^9, 3.580483196182616*^9}, {3.5804872622642126`*^9, 3.5804872631222143`*^9}, { 3.5804873217939167`*^9, 3.580487322527118*^9}, {3.5804873526819715`*^9, 3.5804873772676144`*^9}, {3.580487884424505*^9, 3.5804878847053056`*^9}, 3.5804890446921434`*^9, {3.5805679277937627`*^9, 3.5805679641262264`*^9}, { 3.5807023420353518`*^9, 3.5807024259166994`*^9}, {3.5807025917137904`*^9, 3.580702595067796*^9}, {3.580702708199195*^9, 3.5807027137840047`*^9}, { 3.5807027472772636`*^9, 3.580702754874477*^9}, {3.5807027868701334`*^9, 3.5807027888357363`*^9}, {3.5807028860863075`*^9, 3.5807029397348013`*^9}, {3.5807029751000633`*^9, 3.580702978126469*^9}, { 3.580807431260807*^9, 3.5808074349580135`*^9}}], Cell[BoxData["278.1322583587531`"], "Output", CellChangeTimes->{3.580878638883133*^9, 3.5808787636989527`*^9, 3.580885027331088*^9}] }, Open ]], Cell[CellGroupData[{ Cell[BoxData[ RowBox[{ RowBox[{"(*", " ", RowBox[{ RowBox[{"all", " ", "nuclei", " ", "with", " ", "all", " ", "clouds"}], ",", " ", RowBox[{ RowBox[{"except", " ", "i"}], " ", "=", " ", "j"}]}], " ", "*)"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"Vne", "=", RowBox[{"cnv", ".", RowBox[{"(", RowBox[{"ow", ".", "dcw"}], ")"}]}]}], "\[IndentingNewLine]", RowBox[{"For", "[", RowBox[{ RowBox[{"i", "=", "1"}], ",", RowBox[{"i", "\[LessEqual]", "bc"}], ",", RowBox[{"i", "++"}], ",", RowBox[{"Vne", "=", RowBox[{"Vne", "-", RowBox[{ StyleBox["3.06122", FontColor->RGBColor[1, 0, 0]], "*", RowBox[{ RowBox[{"cn", "[", RowBox[{"[", "i", "]"}], "]"}], "/", RowBox[{"u2", "[", RowBox[{"[", "i", "]"}], "]"}]}]}]}]}]}], "]"}], "\[IndentingNewLine]", "Vne"}]}]], "Input", CellChangeTimes->{{3.5804618141918354`*^9, 3.580461913283209*^9}, { 3.5804623255451336`*^9, 3.5804623320503445`*^9}, 3.5804623790064273`*^9, 3.5804648933564434`*^9, {3.580486684704398*^9, 3.5804866854531994`*^9}, 3.5804867335324836`*^9, {3.580486767821344*^9, 3.5804868108774195`*^9}, { 3.5804868414066734`*^9, 3.5804868626539106`*^9}, {3.580487002024555*^9, 3.5804870027109566`*^9}, 3.580487037218217*^9, {3.580487070789476*^9, 3.5804870718814783`*^9}, {3.5804874240520964`*^9, 3.580487452054146*^9}, { 3.580487501646633*^9, 3.5804875425967045`*^9}, {3.580487596245199*^9, 3.5804878336464157`*^9}, 3.5804879072785454`*^9, 3.580567985311064*^9, { 3.580639095538426*^9, 3.5806390959284267`*^9}, {3.5806391583909364`*^9, 3.58063918896699*^9}, {3.580639238029076*^9, 3.580639239651479*^9}, { 3.5806392791507483`*^9, 3.5806393331892433`*^9}, {3.580701573063201*^9, 3.5807015739212027`*^9}, {3.580702242117176*^9, 3.5807023057184877`*^9}, { 3.580807482943698*^9, 3.5808075342209873`*^9}, 3.5808103429241066`*^9}], Cell[BoxData[ RowBox[{"-", "501.32601769340357`"}]], "Output", CellChangeTimes->{3.580878638898733*^9, 3.5808787637145524`*^9, 3.580885027331088*^9}], Cell[BoxData[ RowBox[{"-", "1013.7373203534337`"}]], "Output", CellChangeTimes->{3.580878638898733*^9, 3.5808787637145524`*^9, 3.580885027331088*^9}] }, Open ]], Cell[CellGroupData[{ Cell[BoxData[{ RowBox[{"For", "[", RowBox[{ RowBox[{"i", "=", RowBox[{"cw", "+", "1"}]}], ",", RowBox[{"i", "\[LessEqual]", "nb"}], ",", RowBox[{"i", "++"}], ",", RowBox[{"Vne", "=", RowBox[{"Vne", "-", RowBox[{ RowBox[{"(", RowBox[{"3", "-", RowBox[{ RowBox[{"(", RowBox[{ RowBox[{"u2", "[", RowBox[{"[", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "1"}], "]"}], "]"}], "]"}], "]"}], "/", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "3"}], "]"}], "]"}]}], ")"}], "^", "2"}]}], ")"}], "/", RowBox[{"a", "[", RowBox[{"[", RowBox[{"i", ",", "3"}], "]"}], "]"}]}]}]}]}], "]"}], "\[IndentingNewLine]", "Vne"}], "Input", CellChangeTimes->{{3.580461986228937*^9, 3.5804620091453776`*^9}, { 3.5804624463517456`*^9, 3.580462451655755*^9}, 3.5804648450587587`*^9, 3.580464883887227*^9}], Cell[BoxData[ RowBox[{"-", "1025.398643767999`"}]], "Output", CellChangeTimes->{3.5808786389143333`*^9, 3.580878763730152*^9, 3.5808850273466883`*^9}] }, Open ]], Cell[BoxData[ RowBox[{"(*", " ", RowBox[{"nucleus", "-", "nucleus"}], " ", "*)"}]], "Input", CellChangeTimes->{{3.580461986228937*^9, 3.5804620091453776`*^9}, { 3.5804624463517456`*^9, 3.580462451655755*^9}, {3.5804648450587587`*^9, 3.5804648790824184`*^9}}], Cell[BoxData[ RowBox[{ RowBox[{"(*", RowBox[{ RowBox[{"Vnn", "=", "0.0"}], ";", "\[IndentingNewLine]", RowBox[{"For", "[", RowBox[{ RowBox[{"i", "=", "1"}], ",", RowBox[{"i", "<", "n"}], ",", RowBox[{"i", "++"}], ",", "\[IndentingNewLine]", RowBox[{"For", "[", RowBox[{ RowBox[{"j", "=", RowBox[{"i", "+", "1"}]}], ",", RowBox[{"j", "<", RowBox[{"n", "+", "1"}]}], ",", RowBox[{"j", "++"}], ",", RowBox[{"Vnn", "=", RowBox[{"Vnn", "+", RowBox[{ RowBox[{"cn", "[", RowBox[{"[", "i", "]"}], "]"}], "*", RowBox[{ RowBox[{"cn", "[", RowBox[{"[", "j", "]"}], "]"}], "/", RowBox[{"dc", "[", RowBox[{"[", RowBox[{"i", ",", "j"}], "]"}], "]"}]}]}]}]}]}], "]"}]}], "]"}]}], "*)"}], "\[IndentingNewLine]", RowBox[{ RowBox[{"Vnn", "=", "Vn"}], ";"}]}]], "Input", CellChangeTimes->{{3.580461986228937*^9, 3.5804620091453776`*^9}, { 3.5804624463517456`*^9, 3.580462451655755*^9}, {3.5804648450587587`*^9, 3.580464866945597*^9}, {3.580701528431523*^9, 3.580701536543537*^9}}], Cell[CellGroupData[{ Cell[BoxData[ RowBox[{"ratio", "=", RowBox[{ RowBox[{"-", RowBox[{"(", RowBox[{"Vne", "+", RowBox[{"2", "*", "Vnn"}]}], ")"}]}], "/", RowBox[{"(", RowBox[{"Vee", "-", "Vnn"}], ")"}]}]}]], "Input", CellChangeTimes->{{3.580461986228937*^9, 3.5804620091453776`*^9}, { 3.5804624463517456`*^9, 3.580462451655755*^9}, {3.5804648450587587`*^9, 3.580464857866381*^9}}], Cell[BoxData["6.784533339667594`"], "Output", CellChangeTimes->{3.5808786389299335`*^9, 3.5808787637457523`*^9, 3.5808850273622885`*^9}] }, Open ]], Cell[CellGroupData[{ Cell[BoxData[ RowBox[{"ratiomp2", "=", RowBox[{ RowBox[{"-", RowBox[{"(", RowBox[{ RowBox[{"-", "1024.6230504966"}], "+", RowBox[{"2", "*", "179.3207697874"}]}], ")"}]}], "/", RowBox[{"(", RowBox[{"278.9647594823", "-", "179.3207697874"}], ")"}]}]}]], "Input", CellChangeTimes->{{3.580461986228937*^9, 3.5804620091453776`*^9}, { 3.5804624463517456`*^9, 3.580462451655755*^9}, {3.5804648450587587`*^9, 3.580464857866381*^9}, {3.5804657856624107`*^9, 3.580465868716957*^9}, { 3.58052513033449*^9, 3.580525195386604*^9}, {3.580526224146565*^9, 3.5805263240959406`*^9}, {3.580533563696274*^9, 3.580533628046387*^9}, { 3.5805336590436416`*^9, 3.580533659995243*^9}, {3.5805637067603545`*^9, 3.5805637737000723`*^9}, 3.580639081326801*^9, 3.5806391210912704`*^9, { 3.580639219168643*^9, 3.5806392198862443`*^9}, {3.580701245939526*^9, 3.5807012844977317`*^9}}], Cell[BoxData["6.683609447604108`"], "Output", CellChangeTimes->{3.5808786389455333`*^9, 3.5808787637613525`*^9, 3.5808850273778887`*^9}] }, Open ]], Cell[CellGroupData[{ Cell[BoxData[{"Vee", "\[IndentingNewLine]", "Vnn", "\[IndentingNewLine]", \ "Vne", "\[IndentingNewLine]", RowBox[{"Tpi", " ", "=", " ", RowBox[{"2.2", "*", "1.125", "*", RowBox[{"(", RowBox[{"0.5", "*", RowBox[{"Sum", "[", RowBox[{ RowBox[{"(", RowBox[{ RowBox[{"1", "/", RowBox[{ RowBox[{"rpo", "[", RowBox[{"[", "i", "]"}], "]"}], "^", "2"}]}], "+", RowBox[{"1", "/", RowBox[{ RowBox[{"rpi", "[", RowBox[{"[", "i", "]"}], "]"}], "^", "2"}]}]}], ")"}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "cj"}], "}"}]}], "]"}]}], ")"}]}]}], "\[IndentingNewLine]", RowBox[{"Tlp", " ", "=", RowBox[{ StyleBox["1.533", FontColor->RGBColor[1, 0, 0]], "*", "2.25", "*", RowBox[{"(", RowBox[{ RowBox[{"2", "*", RowBox[{"oj", "/", RowBox[{"rlo", "^", "2"}]}]}], "+", RowBox[{"Sum", "[", RowBox[{ RowBox[{"2", "/", RowBox[{ RowBox[{"rlos", "[", RowBox[{"[", "i", "]"}], "]"}], "^", "2"}]}], ",", RowBox[{"{", RowBox[{"i", ",", "1", ",", "hj"}], "}"}]}], "]"}], "+", RowBox[{"1", "/", "rln"}]}], ")"}]}]}]}], "Input", CellChangeTimes->{{3.5804620346046224`*^9, 3.5804620359462247`*^9}, { 3.580462097113932*^9, 3.5804620981435337`*^9}, 3.580462151105627*^9, { 3.5804763243493533`*^9, 3.580476329840563*^9}, {3.580476444937565*^9, 3.580476458634389*^9}, {3.58047649332885*^9, 3.580476496043255*^9}, 3.5804767076888266`*^9, {3.58047745555414*^9, 3.5804774557413406`*^9}, 3.580483254167918*^9, {3.5804834637194357`*^9, 3.580483464452637*^9}, { 3.580486296076515*^9, 3.5804864867556505`*^9}, {3.5804868827935457`*^9, 3.5804869648652897`*^9}, {3.580487096810322*^9, 3.5804871692724495`*^9}, { 3.5804886599642673`*^9, 3.5804886611810694`*^9}, {3.580488733908397*^9, 3.5804887603348436`*^9}, {3.5804887932197013`*^9, 3.5804888678658323`*^9}, {3.580488905711499*^9, 3.5804889063667*^9}, { 3.58056765833449*^9, 3.5805676695041094`*^9}, 3.5805677058209724`*^9, { 3.580567754321458*^9, 3.5805677547894588`*^9}, {3.5805677996083374`*^9, 3.5805678019483414`*^9}, {3.580567844973217*^9, 3.5805678490448246`*^9}, { 3.5806995030355277`*^9, 3.5806995233935633`*^9}, {3.5807016056984587`*^9, 3.5807016436845255`*^9}, {3.5807024768507886`*^9, 3.580702504728038*^9}, 3.5807025546949253`*^9, 3.5807026202462406`*^9, {3.580702657311906*^9, 3.5807026772487407`*^9}, {3.580702999982107*^9, 3.580703000247308*^9}, 3.5807030614774156`*^9}], Cell[BoxData["278.1322583587531`"], "Output", CellChangeTimes->{3.580878638961133*^9, 3.5808787637613525`*^9, 3.5808850273934884`*^9}], Cell[BoxData["180.08003596937257`"], "Output", CellChangeTimes->{3.580878638961133*^9, 3.5808787637613525`*^9, 3.5808850273934884`*^9}], Cell[BoxData[ RowBox[{"-", "1025.398643767999`"}]], "Output", CellChangeTimes->{3.580878638961133*^9, 3.5808787637613525`*^9, 3.5808850273934884`*^9}], Cell[BoxData["3.566070453932937`"], "Output", CellChangeTimes->{3.580878638961133*^9, 3.5808787637613525`*^9, 3.5808850273934884`*^9}], Cell[BoxData["13.669591760299623`"], "Output", CellChangeTimes->{3.580878638961133*^9, 3.5808787637613525`*^9, 3.5808850273934884`*^9}] }, Open ]], Cell[CellGroupData[{ Cell[BoxData[{ RowBox[{"Vtot", "=", RowBox[{"Vne", "+", "Vee", "+", "Vnn"}]}], "\[IndentingNewLine]", RowBox[{"Ttot", " ", "=", RowBox[{"Ttot", "+", "Tlp"}]}], "\[IndentingNewLine]", RowBox[{"Vir", " ", "=", RowBox[{ RowBox[{"-", "Vtot"}], "/", "Ttot"}]}], "\[IndentingNewLine]", RowBox[{"Etot", "=", RowBox[{"Ttot", "+", "Vtot"}]}]}], "Input", CellChangeTimes->{ 3.580462058613065*^9, {3.5804621657228527`*^9, 3.580462173351266*^9}}], Cell[BoxData[ RowBox[{"-", "567.1863494398732`"}]], "Output", CellChangeTimes->{3.580878638976733*^9, 3.5808787637925525`*^9, 3.5808850274090886`*^9}], Cell[BoxData["283.5926810118338`"], "Output", CellChangeTimes->{3.580878638976733*^9, 3.5808787637925525`*^9, 3.5808850274090886`*^9}], Cell[BoxData["2.000003481811315`"], "Output", CellChangeTimes->{3.580878638976733*^9, 3.5808787637925525`*^9, 3.5808850274090886`*^9}], Cell[BoxData[ RowBox[{"-", "283.5936684280394`"}]], "Output", CellChangeTimes->{3.580878638976733*^9, 3.5808787637925525`*^9, 3.5808850274090886`*^9}] }, Open ]] }, WindowSize->{851, 941}, WindowMargins->{{507, Automatic}, {-8, Automatic}}, PrintingCopies->1, PrintingPageRange->{32000, 32000}, PrintingOptions->{"Magnification"->1., "PaperOrientation"->"Portrait", "PaperSize"->{595.2, 841.8}}, Magnification->0.8999999761581421, FrontEndVersion->"9.0 for Microsoft Windows (64-bit) (January 25, 2013)", StyleDefinitions->"Default.nb" ] (* End of Notebook Content *) (* Internal cache information *) (*CellTagsOutline CellTagsIndex->{} *) (*CellTagsIndex CellTagsIndex->{} *) (*NotebookFileOutline Notebook[{ Cell[CellGroupData[{ Cell[579, 22, 1508, 31, 70, "Input"], Cell[2090, 55, 2117, 40, 177, "Output"] }, Open ]], Cell[CellGroupData[{ Cell[4244, 100, 1350, 22, 50, "Input"], Cell[5597, 124, 1709, 45, 172, "Output"] }, Open ]], Cell[CellGroupData[{ Cell[7343, 174, 1121, 16, 29, "Input"], Cell[8467, 192, 332, 6, 28, "Output"] }, Open ]], Cell[CellGroupData[{ Cell[8836, 203, 1420, 21, 29, "Input"], Cell[10259, 226, 118, 2, 28, "Output"] }, Open ]], Cell[CellGroupData[{ Cell[10414, 233, 2165, 44, 70, "Input"], Cell[12582, 279, 2999, 51, 187, "Output"] }, Open ]], Cell[CellGroupData[{ Cell[15618, 335, 3646, 87, 190, "Input"], Cell[19267, 424, 271, 6, 28, "Output"], Cell[19541, 432, 137, 2, 28, "Output"] }, Open ]], Cell[CellGroupData[{ Cell[19715, 439, 2609, 59, 90, "Input"], Cell[22327, 500, 332, 6, 28, "Output"] }, Open ]], Cell[22674, 509, 1462, 20, 29, "Input"], Cell[CellGroupData[{ Cell[24161, 533, 5647, 147, 230, "Input"], Cell[29811, 682, 300, 7, 28, "Output"], Cell[30114, 691, 301, 7, 28, "Output"], Cell[30418, 700, 334, 6, 28, "Output"] }, Open ]], Cell[30767, 709, 1462, 20, 29, "Input"], Cell[CellGroupData[{ Cell[32254, 733, 2655, 59, 110, "Input"], Cell[34912, 794, 275, 6, 28, "Output"] }, Open ]], Cell[CellGroupData[{ Cell[35224, 805, 2907, 69, 190, "Input"], Cell[38134, 876, 123, 2, 28, "Output"], Cell[38260, 880, 121, 2, 28, "Output"] }, Open ]], Cell[38396, 885, 5271, 106, 150, "Input"], Cell[CellGroupData[{ Cell[43692, 995, 4117, 83, 110, "Input"], Cell[47812, 1080, 2443, 48, 337, "Output"] }, Open ]], Cell[50270, 1131, 1254, 35, 70, "Input"], Cell[CellGroupData[{ Cell[51549, 1170, 3042, 63, 70, "Input"], Cell[54594, 1235, 1636, 32, 187, "Output"] }, Open ]], Cell[CellGroupData[{ Cell[56267, 1272, 3033, 73, 130, "Input"], Cell[59303, 1347, 307, 7, 28, "Output"] }, Open ]], Cell[59625, 1357, 1708, 43, 90, "Input"], Cell[61336, 1402, 511, 11, 50, "Input"], Cell[61850, 1415, 2048, 48, 90, "Input"], Cell[CellGroupData[{ Cell[63923, 1467, 2099, 48, 90, "Input"], Cell[66025, 1517, 1787, 37, 172, "Output"] }, Open ]], Cell[CellGroupData[{ Cell[67849, 1559, 1253, 31, 50, "Input"], Cell[69105, 1592, 1787, 37, 172, "Output"] }, Open ]], Cell[CellGroupData[{ Cell[70929, 1634, 2723, 71, 130, "Input"], Cell[73655, 1707, 141, 2, 28, "Output"], Cell[73799, 1711, 141, 2, 28, "Output"], Cell[73943, 1715, 140, 2, 28, "Output"], Cell[74086, 1719, 140, 2, 28, "Output"], Cell[74229, 1723, 140, 2, 28, "Output"] }, Open ]], Cell[74384, 1728, 1971, 35, 90, "Input"], Cell[76358, 1765, 2207, 39, 29, "Input"], Cell[CellGroupData[{ Cell[78590, 1808, 1393, 41, 150, "Input"], Cell[79986, 1851, 117, 2, 28, "Output"], Cell[80106, 1855, 119, 2, 28, "Output"] }, Open ]], Cell[CellGroupData[{ Cell[80262, 1862, 577, 17, 70, "Input"], Cell[80842, 1881, 123, 2, 28, "Output"] }, Open ]], Cell[CellGroupData[{ Cell[81002, 1888, 883, 26, 70, "Input"], Cell[81888, 1916, 168, 4, 28, "Output"] }, Open ]], Cell[82071, 1923, 1797, 51, 90, "Input"], Cell[83871, 1976, 450, 13, 29, "Input"], Cell[84324, 1991, 865, 17, 29, "Input"], Cell[CellGroupData[{ Cell[85214, 2012, 1957, 52, 90, "Input"], Cell[87174, 2066, 145, 3, 28, "Output"] }, Open ]], Cell[CellGroupData[{ Cell[87356, 2074, 732, 13, 29, "Input"], Cell[88091, 2089, 242, 6, 28, "Output"] }, Open ]], Cell[CellGroupData[{ Cell[88370, 2100, 802, 13, 50, "Input"], Cell[89175, 2115, 119, 2, 28, "Output"], Cell[89297, 2119, 1497, 49, 172, "Output"] }, Open ]], Cell[CellGroupData[{ Cell[90831, 2173, 208, 4, 29, "Input"], Cell[91042, 2179, 1751, 52, 172, "Output"] }, Open ]], Cell[CellGroupData[{ Cell[92830, 2236, 3440, 87, 230, "Input"], Cell[96273, 2325, 202, 5, 28, "Output"], Cell[96478, 2332, 202, 5, 28, "Output"], Cell[96683, 2339, 123, 2, 28, "Output"], Cell[96809, 2343, 123, 2, 28, "Output"] }, Open ]], Cell[96947, 2348, 1379, 28, 70, "Input"], Cell[98329, 2378, 2578, 67, 68, "Input"], Cell[CellGroupData[{ Cell[100932, 2449, 1067, 27, 110, "Input"], Cell[102002, 2478, 121, 2, 28, "Output"] }, Open ]], Cell[102138, 2483, 257, 7, 29, "Input"], Cell[102398, 2492, 11525, 296, 1170, "Input"], Cell[CellGroupData[{ Cell[113948, 2792, 1378, 45, 90, "Input"], Cell[115329, 2839, 1895, 46, 172, "Output"] }, Open ]], Cell[117239, 2888, 1633, 50, 49, "Input"], Cell[CellGroupData[{ Cell[118897, 2942, 1897, 49, 170, "Input"], Cell[120797, 2993, 10558, 187, 158, "Output"] }, Open ]], Cell[CellGroupData[{ Cell[131392, 3185, 5350, 137, 270, "Input"], Cell[136745, 3324, 198, 5, 28, "Output"], Cell[136946, 3331, 119, 2, 28, "Output"] }, Open ]], Cell[CellGroupData[{ Cell[137102, 3338, 309, 4, 29, "Input"], Cell[137414, 3344, 7570, 139, 151, "Output"] }, Open ]], Cell[144999, 3486, 2555, 71, 70, "Input"], Cell[CellGroupData[{ Cell[147579, 3561, 3695, 93, 210, "Input"], Cell[151277, 3656, 184, 4, 28, "Output"] }, Open ]], Cell[151476, 3663, 18969, 554, 1170, "Input"], Cell[170448, 4219, 1655, 24, 29, "Input"], Cell[172106, 4245, 2724, 54, 90, "Input"], Cell[CellGroupData[{ Cell[174855, 4303, 1039, 19, 70, "Input"], Cell[175897, 4324, 932, 23, 48, "Output"], Cell[176832, 4349, 119, 2, 28, "Output"], Cell[176954, 4353, 119, 2, 28, "Output"] }, Open ]], Cell[177088, 4358, 11150, 255, 210, "Input"], Cell[188241, 4615, 9944, 229, 190, "Input"], Cell[198188, 4846, 11602, 263, 270, "Input"], Cell[CellGroupData[{ Cell[209815, 5113, 5566, 79, 50, "Input"], Cell[215384, 5194, 7370, 169, 661, "Output"] }, Open ]], Cell[CellGroupData[{ Cell[222791, 5368, 2585, 72, 110, "Input"], Cell[225379, 5442, 122, 2, 28, "Output"] }, Open ]], Cell[CellGroupData[{ Cell[225538, 5449, 1074, 26, 70, "Input"], Cell[226615, 5477, 2974, 70, 367, "Output"] }, Open ]], Cell[CellGroupData[{ Cell[229626, 5552, 2867, 81, 210, "Input"], Cell[232496, 5635, 1993, 58, 367, "Output"], Cell[234492, 5695, 120, 2, 28, "Output"] }, Open ]], Cell[CellGroupData[{ Cell[234649, 5702, 2376, 70, 110, "Input"], Cell[237028, 5774, 859, 27, 48, "Output"], Cell[237890, 5803, 433, 8, 28, "Output"] }, Open ]], Cell[CellGroupData[{ Cell[238360, 5816, 1082, 31, 70, "Input"], Cell[239445, 5849, 122, 2, 28, "Output"] }, Open ]], Cell[CellGroupData[{ Cell[239604, 5856, 711, 21, 90, "Input"], Cell[240318, 5879, 143, 3, 28, "Output"], Cell[240464, 5884, 124, 2, 28, "Output"], Cell[240591, 5888, 126, 2, 28, "Output"], Cell[240720, 5892, 124, 2, 28, "Output"] }, Open ]], Cell[CellGroupData[{ Cell[240881, 5899, 1997, 47, 150, "Input"], Cell[242881, 5948, 139, 2, 28, "Output"] }, Open ]], Cell[CellGroupData[{ Cell[243057, 5955, 3209, 82, 170, "Input"], Cell[246269, 6039, 136, 2, 28, "Output"] }, Open ]], Cell[CellGroupData[{ Cell[246442, 6046, 1990, 43, 90, "Input"], Cell[248435, 6091, 154, 3, 28, "Output"], Cell[248592, 6096, 154, 3, 28, "Output"] }, Open ]], Cell[CellGroupData[{ Cell[248783, 6104, 1016, 30, 50, "Input"], Cell[249802, 6136, 155, 3, 28, "Output"] }, Open ]], Cell[249972, 6142, 268, 5, 29, "Input"], Cell[250243, 6149, 1216, 33, 90, "Input"], Cell[CellGroupData[{ Cell[251484, 6186, 400, 11, 29, "Input"], Cell[251887, 6199, 140, 2, 28, "Output"] }, Open ]], Cell[CellGroupData[{ Cell[252064, 6206, 923, 18, 29, "Input"], Cell[252990, 6226, 140, 2, 28, "Output"] }, Open ]], Cell[CellGroupData[{ Cell[253167, 6233, 2632, 57, 110, "Input"], Cell[255802, 6292, 138, 2, 28, "Output"], Cell[255943, 6296, 139, 2, 28, "Output"], Cell[256085, 6300, 155, 3, 28, "Output"], Cell[256243, 6305, 138, 2, 28, "Output"], Cell[256384, 6309, 139, 2, 28, "Output"] }, Open ]], Cell[CellGroupData[{ Cell[256560, 6316, 461, 11, 90, "Input"], Cell[257024, 6329, 155, 3, 28, "Output"], Cell[257182, 6334, 138, 2, 28, "Output"], Cell[257323, 6338, 138, 2, 28, "Output"], Cell[257464, 6342, 155, 3, 28, "Output"] }, Open ]] } ] *) (* End of internal cache information *)