<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-MILES</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">GMALLOCI</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">NEW-compound opt 6-31G**</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Sep-2021</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">25-Dec-2016</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#N</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">B3LYP/6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF(Conver=8)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=(PCM,Solvent=Water)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Opt(Tight)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NoSymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Int=UltraFine</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq=NoRaman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF=XQC</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Test</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol" formalCharge="2" id="zmat" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="0.8334" y3="-0.8541" z3="-0.1054"/>
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                  <atom elementType="H" id="a58" x3="-3.45178" y3="0.1315" z3="0.95443"/>
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                  <atom elementType="H" id="a61" x3="6.03844" y3="-1.08378" z3="-0.75746"/>
                  <atom elementType="H" id="a62" x3="-3.15332" y3="-0.24854" z3="-2.06854"/>
                  <atom elementType="H" id="a63" x3="-3.93727" y3="-2.46217" z3="-0.56284"/>
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                  <atom elementType="H" id="a65" x3="-6.02885" y3="-0.68892" z3="0.78094"/>
                  <atom elementType="H" id="a66" x3="-6.90584" y3="-0.16694" z3="-1.36885"/>
                  <atom elementType="H" id="a67" x3="-5.53773" y3="-1.19841" z3="-2.16173"/>
                  <atom elementType="H" id="a68" x3="4.57194" y3="1.21973" z3="-2.29907"/>
                  <atom elementType="H" id="a69" x3="-0.88543" y3="3.38094" z3="1.3243"/>
                  <atom elementType="H" id="a70" x3="-0.12845" y3="3.49349" z3="3.05017"/>
                  <atom elementType="H" id="a71" x3="4.47759" y3="2.91578" z3="0.22122"/>
                  <atom elementType="H" id="a72" x3="3.08439" y3="2.64836" z3="-1.02449"/>
                  <atom elementType="H" id="a73" x3="-6.65462" y3="2.38138" z3="-1.67954"/>
                  <atom elementType="H" id="a74" x3="-6.15678" y3="3.11911" z3="-3.22103"/>
                  <atom elementType="H" id="a75" x3="-7.14469" y3="1.63847" z3="-3.22103"/>
               </atomArray>
               <bondArray/>
               <formula concise="C20H39N3O13"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">490.22629999999975</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
            <formula convention="iupac:inchi" inline="InChI=1/20C.3N.13O.39H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;14;15;16;1;2;3;4;5;6;7;8;9;10;11;12;13;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75/rA:75nO0O0O0O0O0O0O0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8334,-.8541,-.1054;2.4395,-.6598,1.5978;2.8893,.1425,-.6036;-1.2239,.9831,1.1889;-1.9432,-.9597,.0824;1.4842,1.8522,1.0517;2.2833,-3.2741,.6214;4.8357,-3.5102,-.632;4.7246,-1.2854,-2.287;-2.7113,1.5025,-1.1182;-4.1206,-2.2808,1.4697;-2.1131,3.2288,2.9053;4.643,3.7877,-1.5816;-5.1409,1.3714,-2.7017;-6.5491,-2.502,-.0806;6.2577,1.5283,-1.1327;.1947,-1.0077,1.1648;1.1506,-.3207,2.1137;2.2516,-.88,.18;-1.2209,-.4427,1.1951;.9565,1.2036,2.2063;2.8192,-2.2565,-.2224;-.5368,1.5302,2.3247;-3.2978,-.4984,.0783;4.3452,-2.2758,-.1148;4.3119,.2074,-.4404;4.9565,-1.1072,-.8877;-3.5044,.315,-1.2041;-4.2363,-1.7075,.1646;-4.9757,.6979,-1.4112;-5.7012,-1.3068,-.0551;-5.8804,-.5365,-1.3664;4.8043,1.4018,-1.2498;-.8245,3.0266,2.3533;4.1487,2.709,-.7972;-6.3498,2.178,-2.7061;1.7738,1.1918,.418;2.4126,-3.0286,1.5405;5.0671,-4.0925,.0953;4.6911,-2.2233,-2.4889;-2.5641,1.7229,-.1955;-4.1268,-3.2383,1.4003;-2.0558,3.2198,3.8635;4.9621,4.4841,-1.003;-4.3682,2.0153,-2.7937;-5.2792,.6466,-3.3914;-7.5546,-2.4077,-.0894;-6.1278,-3.4199,-.0894;6.5161,1.5508,-.1566;6.7015,.7391,-1.5804;6.5585,2.3823,-1.5804;.0598,-2.0669,1.3841;1.0474,-.691,3.1337;-1.7646,-.7135,2.1002;1.5272,1.6098,3.0414;2.5034,-2.5103,-1.2343;-.9215,1.0682,3.2339;-3.4518,.1315,.9544;4.6616,-2.2411,.9277;4.5251,.3456,.6196;6.0384,-1.0838,-.7575;-3.1533,-.2485,-2.0685;-3.9373,-2.4622,-.5628;-5.2755,1.4027,-.6356;-6.0289,-.6889,.7809;-6.9058,-.1669,-1.3688;-5.5377,-1.1984,-2.1617;4.5719,1.2197,-2.2991;-.8854,3.3809,1.3243;-.1285,3.4935,3.0502;4.4776,2.9158,.2212;3.0844,2.6484,-1.0245;-6.6546,2.3814,-1.6795;-6.1568,3.1191,-3.221;-7.1447,1.6385,-3.221;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=mol.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=48</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=64Gb</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=mol</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight)</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,6=8,8=3,13=1,38=5,53=1/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,6=8,8=3,13=1,38=5,53=1/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">NEW-compound opt 6-31G**</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 14 15 15 15 16 16 16 16 17 17 17 18 18 19 20 21 21 22 22 23 23 24 24 24 25 25 26 26 26 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">17 19 18 19 19 26 20 23 20 24 21 37 22 38 25 39 27 40 28 41 29 42 34 43 35 44 30 36 45 46 31 47 48 33 49 50 51 18 20 52 21 53 22 54 23 55 25 56 34 57 28 29 58 27 59 27 33 60 61 30 62 31 63 32 64 32 65 66 67 35 68 69 70 71 72 73 74 75</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="78">1.43 1.4469 1.4291 1.447 1.4374 1.4334 1.4258 1.4358 1.4238 1.431 1.4256 0.96 1.4264 0.96 1.4254 0.96 1.4295 0.96 1.4306 0.96 1.4302 0.96 1.4164 0.96 1.4224 0.96 1.465 1.4533 1.01 1.01 1.4656 1.01 1.01 1.4636 1.01 1.01 1.01 1.512 1.5245 1.09 1.5394 1.09 1.5424 1.09 1.5332 1.09 1.5299 1.09 1.5241 1.09 1.5326 1.533 1.09 1.5286 1.09 1.5309 1.5245 1.09 1.09 1.5343 1.09 1.5345 1.09 1.5311 1.09 1.5313 1.09 1.09 1.09 1.5308 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09</array>
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                        <array dataType="xsd:integer" dictRef="g:atom1" size="148">17 18 19 20 20 21 22 25 27 28 29 34 35 30 30 30 36 36 45 31 31 47 33 33 33 49 49 50 1 1 1 18 18 20 2 2 2 17 17 21 1 1 1 2 2 3 4 4 4 5 5 17 6 6 6 18 18 23 7 7 7 19 19 25 4 4 4 21 21 34 5 5 5 28 28 29 8 8 8 22 22 27 3 3 3 27 27 33 9 9 9 25 25 26 10 10 10 24 24 30 11 11 11 24 24 31 14 14 14 28 28 32 15 15 15 29 29 32 30 30 30 31 31 66 16 16 16 26 26 35 12 12 12 23 23 69 13 13 13 33 33 71 14 14 14 73 73 74</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="148">1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="148">19 19 26 23 24 37 38 39 40 41 42 43 44 36 45 46 45 46 46 47 48 48 49 50 51 50 51 51 18 20 52 20 52 52 17 21 53 21 53 53 2 3 22 3 22 22 5 17 54 17 54 54 18 23 55 23 55 55 19 25 56 25 56 56 21 34 57 34 57 57 28 29 58 29 58 58 22 27 59 27 59 59 27 33 60 33 60 60 25 26 61 26 61 61 24 30 62 30 62 62 24 31 63 31 63 63 28 32 64 32 64 64 29 32 65 32 65 65 31 66 67 66 67 67 26 35 68 35 68 68 23 69 70 69 70 70 33 71 72 71 72 72 73 74 75 74 75 75</array>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="240">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="240">19 19 19 17 17 17 19 19 19 18 18 18 26 26 26 19 19 19 23 23 23 20 20 20 24 24 24 20 20 20 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 36 36 36 45 45 45 46 46 46 30 30 30 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51 1 1 1 20 20 20 52 52 52 1 1 1 18 18 18 52 52 52 2 2 2 17 17 17 53 53 53 1 1 1 2 2 2 3 3 3 6 6 6 18 18 18 55 55 55 7 7 7 19 19 19 56 56 56 4 4 4 21 21 21 57 57 57 5 5 5 29 29 29 58 58 58 5 5 5 28 28 28 58 58 58 8 8 8 22 22 22 59 59 59 3 3 3 33 33 33 60 60 60 3 3 3 27 27 27 60 60 60 10 10 10 24 24 24 62 62 62 11 11 11 24 24 24 63 63 63 14 14 14 28 28 28 64 64 64 15 15 15 29 29 29 65 65 65 16 16 16 26 26 26 68 68 68</array>
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                        <array dataType="xsd:integer" dictRef="g:atom4" size="240">18 20 52 2 3 22 17 21 53 1 3 22 1 2 22 27 33 60 5 17 54 21 34 57 4 17 54 28 29 58 18 23 55 19 25 56 22 27 59 25 26 61 24 30 62 24 31 63 23 69 70 33 71 72 28 32 64 28 32 64 28 32 64 73 74 75 73 74 75 73 74 75 29 32 65 29 32 65 26 35 68 26 35 68 26 35 68 2 21 53 2 21 53 2 21 53 4 5 54 4 5 54 4 5 54 6 23 55 6 23 55 6 23 55 7 25 56 7 25 56 7 25 56 4 34 57 4 34 57 4 34 57 8 27 59 8 27 59 8 27 59 12 69 70 12 69 70 12 69 70 10 30 62 10 30 62 10 30 62 11 31 63 11 31 63 11 31 63 9 26 61 9 26 61 9 26 61 9 25 61 9 25 61 9 25 61 16 35 68 16 35 68 16 35 68 14 32 64 14 32 64 14 32 64 15 32 65 15 32 65 15 32 65 31 66 67 31 66 67 31 66 67 30 66 67 30 66 67 30 66 67 13 71 72 13 71 72 13 71 72</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="240">32.3629 155.9055 -88.4878 -16.2532 -137.6037 103.6519 27.3524 -95.9246 147.1576 -7.8269 111.4905 -127.031 -178.6014 61.9656 -60.0154 61.6242 -175.7101 -56.3228 178.1853 -60.1657 62.2131 67.4089 -169.6364 -50.9693 -58.3908 178.1373 55.5466 118.2088 -119.553 -1.0905 5.5047 -115.4255 124.6803 -52.1569 69.9045 -171.1567 -102.4392 135.9229 17.0237 -30.4249 -150.6799 89.1876 -25.39 97.0173 -144.4473 -139.5765 98.9798 -20.446 83.0472 -161.0586 -32.847 -127.7241 -11.6894 116.2411 -158.1193 79.5746 -39.3972 -42.8186 -165.1247 75.9035 86.5803 -35.7257 -154.6976 19.977 139.9772 -100.023 -95.5022 24.4979 144.4977 135.4557 -104.5441 15.4557 171.6026 -65.8531 53.0461 -8.3979 114.1464 -126.9544 -53.3243 70.0129 -171.0699 66.6759 -169.9869 -51.0697 -173.3246 -49.9873 68.9298 -37.4652 84.2618 -155.9891 -160.4431 -38.7162 81.033 81.0406 -157.2324 -37.4832 -72.5071 50.4542 169.969 44.8137 167.775 -72.7103 168.4698 -68.5689 50.9458 41.5548 162.0447 -74.2316 -75.5891 44.9008 168.6245 161.1491 -78.361 45.3627 -66.7351 172.507 49.6834 52.1952 -68.5627 168.6136 175.0812 54.3233 -68.5003 63.7322 -55.637 -177.447 -57.821 -177.1903 60.9997 179.2621 59.8928 -61.9172 64.802 -174.0314 -51.5583 -173.7276 -52.561 69.912 -51.1835 69.9831 -167.5438 79.2939 -34.988 -166.4237 -160.4675 85.2505 -46.1852 -39.2024 -153.4843 75.08 -67.08 172.0966 50.1457 172.9156 52.0921 -69.8587 51.0827 -69.7407 168.3084 69.6492 -171.0974 -48.284 -171.1874 -51.934 70.8794 -48.5722 70.6812 -166.5054 53.94 173.6149 -62.954 -66.7823 52.8926 176.3236 170.2744 -70.0507 53.3804 63.9056 -56.1394 -179.1519 -55.6274 -175.6724 61.3152 -178.1492 61.8058 -61.2067 -179.8281 58.4857 -62.3881 -58.5439 179.7699 58.8961 62.4859 -59.2003 179.9259 64.6221 -174.2244 -52.9631 -175.1523 -53.9988 67.2624 -52.682 68.4715 -170.2672 -65.4387 173.4002 52.2436 175.1134 53.9523 -67.2043 52.5293 -68.6319 170.2116 177.7501 -66.7775 62.2778 56.1709 171.6433 -59.3015 -64.7707 50.7017 179.757 -177.9611 66.5698 -62.492 -56.2973 -171.7665 59.1718 64.4579 -51.0113 179.9269 57.6202 -56.7924 172.0325 179.9389 65.5263 -65.6488 -60.0542 -174.4668 54.3582</array>
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                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">75</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 64 out of a maximum of 450</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="219">0.00145 0.00199 0.00239 0.00421 0.00448 0.00476 0.00493 0.00551 0.00609 0.00640 0.00712 0.00752 0.00829 0.00866 0.00926 0.00969 0.01032 0.01137 0.01209 0.01281 0.01298 0.01396 0.01576 0.01711 0.01783 0.01938 0.01980 0.02210 0.02914 0.02978 0.03096 0.03307 0.03545 0.03608 0.03808 0.03835 0.04142 0.04184 0.04200 0.04290 0.04372 0.04422 0.04519 0.04563 0.04657 0.04679 0.04807 0.04845 0.04911 0.05011 0.05042 0.05120 0.05137 0.05218 0.05262 0.05450 0.05568 0.05615 0.05647 0.05725 0.05755 0.05816 0.05944 0.05969 0.06005 0.06040 0.06130 0.06261 0.06320 0.06352 0.06426 0.06560 0.06693 0.06810 0.06933 0.07050 0.07144 0.07293 0.07358 0.07529 0.07539 0.07648 0.08143 0.08539 0.08608 0.08755 0.09047 0.09170 0.09447 0.10200 0.10212 0.10531 0.10932 0.11334 0.11445 0.11628 0.12378 0.12716 0.12890 0.12985 0.13481 0.14090 0.14518 0.15087 0.15104 0.15489 0.15603 0.15786 0.15808 0.15912 0.15961 0.15990 0.16033 0.16090 0.16153 0.16186 0.16276 0.16435 0.16514 0.16610 0.17068 0.17107 0.17439 0.17623 0.17763 0.18008 0.18402 0.18743 0.19043 0.19521 0.19777 0.20488 0.20834 0.21206 0.22247 0.22846 0.24094 0.24668 0.25117 0.25789 0.26660 0.27157 0.27585 0.27715 0.28127 0.28637 0.28883 0.29112 0.29167 0.29513 0.29625 0.30282 0.30495 0.31473 0.31948 0.33763 0.34056 0.34430 0.34583 0.34649 0.34735 0.34748 0.34767 0.34790 0.34798 0.34805 0.34808 0.34813 0.34817 0.34818 0.34821 0.34827 0.34839 0.34847 0.34855 0.34893 0.34912 0.34998 0.35070 0.35216 0.35468 0.35787 0.36369 0.36823 0.36937 0.37840 0.38337 0.38816 0.39253 0.39605 0.40139 0.40627 0.40928 0.41137 0.41508 0.41734 0.42081 0.42315 0.42582 0.43119 0.43471 0.43749 0.44854 0.45804 0.45872 0.45951 0.45980 0.46287 0.50594 0.52672 0.55186 0.55389 0.55480 0.55492 0.55516 0.55610 0.56041 0.58847 0.94783</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-4.58218049e-12</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                           <atom elementType="H" id="a69" x3="-0.88543" y3="3.38094" z3="1.3243">
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                           <atom elementType="H" id="a71" x3="4.47759" y3="2.91578" z3="0.22122">
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                           <atom elementType="H" id="a72" x3="3.08439" y3="2.64836" z3="-1.02449">
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                           <atom elementType="H" id="a73" x3="-6.65462" y3="2.38138" z3="-1.67954">
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                           <atom elementType="H" id="a74" x3="-6.15678" y3="3.11911" z3="-3.22103">
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                           <atom elementType="H" id="a75" x3="-7.14469" y3="1.63847" z3="-3.22103">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C20H39N3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">490.22629999999975</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/20C.3N.13O.39H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;14;15;16;1;2;3;4;5;6;7;8;9;10;11;12;13;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75/rA:75nO0O0O0O0O0O0O0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8334,-.8541,-.1054;2.4395,-.6598,1.5978;2.8893,.1425,-.6036;-1.2239,.9831,1.1889;-1.9432,-.9597,.0824;1.4842,1.8522,1.0517;2.2833,-3.2741,.6214;4.8357,-3.5102,-.632;4.7246,-1.2854,-2.287;-2.7113,1.5025,-1.1182;-4.1206,-2.2808,1.4697;-2.1131,3.2288,2.9053;4.643,3.7877,-1.5816;-5.1409,1.3714,-2.7017;-6.5491,-2.502,-.0806;6.2577,1.5283,-1.1327;.1947,-1.0077,1.1648;1.1506,-.3207,2.1137;2.2516,-.88,.18;-1.2209,-.4427,1.1951;.9565,1.2036,2.2063;2.8192,-2.2565,-.2224;-.5368,1.5302,2.3247;-3.2978,-.4984,.0783;4.3452,-2.2758,-.1148;4.3119,.2074,-.4404;4.9565,-1.1072,-.8877;-3.5044,.315,-1.2041;-4.2363,-1.7075,.1646;-4.9757,.6979,-1.4112;-5.7012,-1.3068,-.0551;-5.8804,-.5365,-1.3664;4.8043,1.4018,-1.2498;-.8245,3.0266,2.3533;4.1487,2.709,-.7972;-6.3498,2.178,-2.7061;1.7738,1.1918,.418;2.4126,-3.0286,1.5405;5.0671,-4.0925,.0953;4.6911,-2.2233,-2.4889;-2.5641,1.7229,-.1955;-4.1268,-3.2383,1.4003;-2.0558,3.2198,3.8635;4.9621,4.4841,-1.003;-4.3682,2.0153,-2.7937;-5.2792,.6466,-3.3914;-7.5546,-2.4077,-.0894;-6.1278,-3.4199,-.0894;6.5161,1.5508,-.1566;6.7015,.7391,-1.5804;6.5585,2.3823,-1.5804;.0598,-2.0669,1.3841;1.0474,-.691,3.1337;-1.7646,-.7135,2.1002;1.5272,1.6098,3.0414;2.5034,-2.5103,-1.2343;-.9215,1.0682,3.2339;-3.4518,.1315,.9544;4.6616,-2.2411,.9277;4.5251,.3456,.6196;6.0384,-1.0838,-.7575;-3.1533,-.2485,-2.0685;-3.9373,-2.4622,-.5628;-5.2755,1.4027,-.6356;-6.0289,-.6889,.7809;-6.9058,-.1669,-1.3688;-5.5377,-1.1984,-2.1617;4.5719,1.2197,-2.2991;-.8854,3.3809,1.3243;-.1285,3.4935,3.0502;4.4776,2.9158,.2212;3.0844,2.6484,-1.0245;-6.6546,2.3814,-1.6795;-6.1568,3.1191,-3.221;-7.1447,1.6385,-3.221;</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1650015 0.0560976 0.0516807</array>
                  </module>
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">10.4024</scalar>
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="2" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="0.854533" y3="-0.851284" z3="-0.079983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="2.867306" y3="0.077151" z3="-0.599795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-1.205772" y3="1.033401" z3="1.251409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.923097" y3="-0.875147" z3="0.111074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="2.273416" y3="-3.321342" z3="0.666186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="4.84344" y3="-3.54916" z3="-0.638853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="2" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="2.398032" y3="-0.62284" z3="1.798393">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="2.838844" y3="-0.032082" z3="-0.448264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-1.061024" y3="1.192493" z3="1.093664">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.854527" y3="-0.709178" z3="0.108419">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O" id="a6" x3="1.709652" y3="1.998234" z3="1.193321">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="2.30698" y3="-3.3521" z3="1.012427">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="5.00673" y3="-3.499582" z3="0.001328">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a9" x3="4.979056" y3="-1.540484" z3="-1.863326">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O" id="a10" x3="-3.256212" y3="1.889904" z3="-0.446338">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a11" x3="-3.594108" y3="-2.868377" z3="0.566423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="O" id="a12" x3="-2.056022" y3="3.639653" z3="2.020556">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N" id="a14" x3="-5.46063" y3="1.861944" z3="-1.938123">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a15" x3="-5.883158" y3="-3.106475" z3="-0.958358">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N" id="a16" x3="5.968503" y3="1.019551" z3="-1.966336">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="0.159456" y3="-0.898649" z3="1.369524">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a18" x3="1.133963" y3="-0.15646" z3="2.301699">
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                           <atom elementType="C" id="a19" x3="2.246824" y3="-0.961325" z3="0.427812">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a20" x3="-1.200411" y3="-0.223093" z3="1.227217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a21" x3="1.0215" y3="1.395795" z3="2.27675">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a22" x3="2.870832" y3="-2.344872" z3="0.18965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-0.465553" y3="1.790517" z3="2.26125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a24" x3="-3.2833" y3="-0.545217" z3="0.078871">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a25" x3="4.390805" y3="-2.276868" z3="0.38153">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a26" x3="4.257352" y3="0.141884" z3="-0.306403">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a27" x3="5.015804" y3="-1.179059" z3="-0.484195">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a28" x3="-3.653112" y3="0.602529" z3="-0.876074">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a29" x3="-3.885182" y3="-1.870093" z3="-0.392269">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a30" x3="-5.180712" y3="0.666523" z3="-1.050243">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a31" x3="-5.4104" y3="-1.771949" z3="-0.595922">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a32" x3="-5.77362" y3="-0.636791" z3="-1.576505">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a33" x3="4.588848" y3="1.19732" z3="-1.380212">
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                           </atom>
                           <atom elementType="C" id="a34" x3="-0.686217" y3="3.298079" z3="2.167831">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a35" x3="4.464497" y3="2.63922" z3="-0.903936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a36" x3="-6.869334" y3="2.370024" z3="-1.939261">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a37" x3="1.391101" y3="1.601712" z3="0.368566">
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                           <atom elementType="H" id="a41" x3="-2.498622" y3="1.84259" z3="0.172091">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a42" x3="-4.229127" y3="-3.578899" z3="0.361919">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a44" x3="4.995075" y3="4.337135" z3="-1.729963">
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                           <atom elementType="H" id="a45" x3="-4.821831" y3="2.598761" z3="-1.604879">
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                           <atom elementType="H" id="a70" x3="-0.234995" y3="3.77112" z3="3.050989">
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C20H39N3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">490.22629999999975</scalar>
                        </property>
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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                        <bondArray/>
                        <formula concise="C20H39N3O13"/>
                        <property dictRef="cml:molmass">
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                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
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                        <bondArray/>
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                        <bondArray/>
                        <formula concise="C20H39N3O13"/>
                        <property dictRef="cml:molmass">
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                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
                        <formula concise="C20H39N3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">490.22629999999975</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/20C.3N.13O.39H">
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</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
                        <formula concise="C20H39N3O13"/>
                        <property dictRef="cml:molmass">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <property dictRef="cml:molmass">
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                        <bondArray/>
                        <formula concise="C20H39N3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">490.22629999999975</scalar>
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                     <formula convention="iupac:inchi" inline="InChI=1/20C.3N.13O.39H">
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                  </module>
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                  </module>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
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                        <bondArray/>
                        <formula concise="C20H39N3O13"/>
                        <property dictRef="cml:molmass">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        </atomArray>
                        <bondArray/>
                        <formula concise="C20H39N3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">490.22629999999975</scalar>
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                     <formula convention="iupac:inchi" inline="InChI=1/20C.3N.13O.39H">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
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                        <bondArray/>
                        <formula concise="C20H39N3O13"/>
                        <property dictRef="cml:molmass">
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                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
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                        <property dictRef="cml:molmass">
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                        <property dictRef="cml:molmass">
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
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                        <bondArray/>
                        <formula concise="C20H39N3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">490.22629999999975</scalar>
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                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
                        <formula concise="C20H39N3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">490.22629999999975</scalar>
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                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
                        <formula concise="C20H39N3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">490.22629999999975</scalar>
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                     <formula convention="iupac:inchi" inline="InChI=1/20C.3N.13O.39H">
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                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">490.22629999999975</scalar>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
                        <formula concise="C20H39N3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">490.22629999999975</scalar>
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                     <formula convention="iupac:inchi" inline="InChI=1/20C.3N.13O.39H">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
                        <formula concise="C20H39N3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">490.22629999999975</scalar>
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                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">490.22629999999975</scalar>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
                        <formula concise="C20H39N3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">490.22629999999975</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a56" x3="2.608473" y3="-2.778129" z3="-0.407283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a57" x3="-0.97931" y3="1.795366" z3="2.917609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a58" x3="-3.644209" y3="-1.008661" z3="0.993131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a59" x3="4.545591" y3="-1.918148" z3="1.793967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a60" x3="4.49317" y3="0.527512" z3="0.699968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a61" x3="6.046313" y3="-1.185179" z3="0.098026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a62" x3="-3.313358" y3="1.052993" z3="-1.233287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a63" x3="-3.031986" y3="-1.470218" z3="-1.96068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a64" x3="-5.877364" y3="0.236646" z3="0.215932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a65" x3="-5.576374" y3="-2.142929" z3="-0.425171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a66" x3="-6.693431" y3="-0.575992" z3="-2.000605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a67" x3="-5.137002" y3="-0.175585" z3="-2.740711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a68" x3="3.957715" y3="0.648868" z3="-2.254917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a69" x3="-0.205676" y3="3.822801" z3="0.767534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a70" x3="-0.251715" y3="4.154681" z3="2.509357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a71" x3="5.302236" y3="2.662515" z3="-0.384843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a72" x3="3.576738" y3="2.636539" z3="-0.799292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a73" x3="-7.695594" y3="1.824138" z3="0.023536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a74" x3="-7.54789" y3="3.163681" z3="-1.149977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a75" x3="-7.798452" y3="1.49545" z3="-1.73203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C20H39N3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">490.22629999999975</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/20C.3N.13O.39H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;14;15;16;1;2;3;4;5;6;7;8;9;10;11;12;13;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75/rA:75nO0O0O0O0O0O0O0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8717,-.9001,.2624;2.3576,-.4121,1.9133;2.8606,-.1512,-.384;-1.0467,1.3586,.8812;-1.8126,-.6388,.0814;1.7133,2.1049,.9092;2.2268,-3.2118,1.531;4.9339,-3.5673,.5817;4.9725,-1.8934,-1.5399;-3.8286,1.6189,.7041;-3.1001,-3.0162,-.5753;-2.0832,3.844,1.5373;4.8826,3.0288,-2.404;-5.8525,1.9191,-1.004;-5.2403,-2.958,-2.2918;6.0124,.5903,-2.0124;.1197,-.698,1.4685;1.0935,.1444,2.3135;2.229,-.9355,.6003;-1.2238,-.0254,1.1771;1.0158,1.6777,2.0672;2.8248,-2.352,.5754;-.4653,2.0752,1.9838;-3.2463,-.6938,.0187;4.3431,-2.291,.7785;4.2799,.0084,-.2421;5.0063,-1.3427,-.2235;-3.8573,.674,-.3562;-3.5609,-1.7591,-1.0346;-5.3488,.5248,-.6985;-5.0662,-1.8499,-1.3515;-5.6211,-.4867,-1.8058;4.6473,.8988,-1.4467;-.6964,3.5558,1.7053;4.5801,2.3934,-1.1677;-7.3369,2.1119,-.9633;1.367,1.611,.1504;2.3525,-2.803,2.4025;4.3516,-4.2158,1.0069;5.2179,-2.8293,-1.4482;-2.9614,2.0688,.7391;-3.5949,-3.6498,-1.1291;-2.5019,3.8371,2.4099;5.1195,3.9494,-2.2316;-5.3908,2.5127,-.2964;-5.4943,2.2248,-1.9143;-6.2136,-3.2474,-2.3316;-4.9772,-2.6732,-3.2338;6.7745,.7657,-1.3511;6.0394,-.401,-2.3007;6.1629,1.2117,-2.8152;-.0666,-1.6675,1.9434;.9694,-.0513,3.381;-1.8524,-.1178,2.0773;1.4936,2.1882,2.9087;2.6085,-2.7781,-.4073;-.9793,1.7954,2.9176;-3.6442,-1.0087,.9931;4.5456,-1.9181,1.794;4.4932,.5275,.7;6.0463,-1.1852,.098;-3.3134,1.053,-1.2333;-3.032,-1.4702,-1.9607;-5.8774,.2366,.2159;-5.5764,-2.1429,-.4252;-6.6934,-.576,-2.0006;-5.137,-.1756,-2.7407;3.9577,.6489,-2.2549;-.2057,3.8228,.7675;-.2517,4.1547,2.5094;5.3022,2.6625,-.3848;3.5767,2.6365,-.7993;-7.6956,1.8241,.0235;-7.5479,3.1637,-1.15;-7.7985,1.4954,-1.732;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1639063 0.0570518 0.0502954</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="75">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="75">8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031520840 0.011201491 0.005670603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006669423 -0.006248361 -0.025150635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018095357 -0.005604345 0.004418543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001431726 0.000875987 -0.008279326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013059143 0.014590168 0.014043884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004543952 0.011039966 0.004848884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007258364 -0.003555111 -0.014902890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000331606 0.005695102 -0.015292436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005962198 0.016188327 -0.000396415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005233797 -0.001108277 -0.025013433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007349732 0.008465738 0.004837527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020819141 0.007309327 -0.008254348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009611119 -0.001702538 -0.016188255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006869395 0.004735050 0.017673066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010463746 0.004901384 0.001244041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002860305 -0.007753786 0.000936713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018504579 -0.007521060 0.001005656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006382025 0.009555873 0.024409811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001793075 -0.014391661 -0.011322145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008014913 0.007210269 -0.013273052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007226073 0.003737437 -0.020721008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001726974 -0.006348447 0.025501424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010726027 -0.003633066 -0.006802831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007277582 -0.018148158 -0.009037606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008909020 -0.008359727 0.003750113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002690098 -0.011510927 0.002846051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002907808 -0.014536178 -0.016216361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005178141 0.018978688 0.014623732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007779548 -0.003869041 0.014148528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008193731 -0.026965099 0.027889750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014582722 -0.021502559 -0.006518288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014670061 0.015251686 0.015430029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031757110 0.004567031 -0.006669595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015150351 -0.016787153 0.019799182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012112974 0.011368674 -0.011305627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034379298 0.021933117 -0.006801726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000992160 0.005135121 -0.007579442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004595675 0.005261329 0.007289027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000370396 -0.001723059 0.003530485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003839766 -0.008901559 0.001652878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002954801 0.000435523 0.009266344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006605 -0.003821268 -0.001568991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002333883 -0.001280396 0.004845080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000968624 0.003115317 0.003382623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018777549 -0.003442012 -0.015340143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019696181 -0.000156105 -0.018317743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005827217 -0.002557317 0.000838290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006219642 0.004125813 -0.000698213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011432848 0.002105615 0.010632149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012120929 -0.005573083 -0.004622468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004258293 0.013832105 -0.006181959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007830532 -0.005104974 0.001354297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003678856 -0.007465566 0.000430801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005408251 -0.011068595 0.008502571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003368654 -0.003148985 0.009529105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000034534 0.004201462 -0.001134253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003672229 -0.000500830 0.006946743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005644225 0.003094733 0.000674953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004572523 0.009703626 0.005506274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002810995 0.002364433 0.005362229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004711852 -0.000628489 0.011233543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002674838 -0.003698847 -0.001679564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001188362 0.000964806 -0.008605260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003579207 0.002542670 0.001115518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003912157 0.007335116 0.004660888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004896560 -0.010701449 -0.014294263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015038949 -0.003043597 -0.008344730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001466627 0.000701252 -0.002286748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011910482 0.007890447 0.002303212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013539015 0.007941580 -0.013653530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018087133 -0.006203947 0.009969634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002795726 -0.003977549 0.016806516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001158624 0.002557329 -0.002779431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001949984 -0.000727027 -0.000779664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001122451 0.002356556 0.001101683</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.034379298</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010409895</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">3</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1927.50046632</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT303919.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-09-23T23:16:46.000</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="75">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="75">O O O O O O O O O O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="75">-0.539975 -0.526139 -0.556628 -0.542430 -0.535289 -0.605379 -0.570423 -0.572226 -0.575973 -0.585736 -0.572827 -0.578072 -0.572877 -0.434704 -0.680534 -0.499675 0.141763 0.071178 0.691651 0.401738 0.171147 0.191967 0.154439 0.126079 0.085013 0.176915 0.150272 0.170592 0.134200 -0.043153 0.101757 -0.194298 -0.069624 0.045097 0.058534 -0.231493 0.350670 0.329515 0.346793 0.344129 0.338614 0.335315 0.329108 0.348537 0.371639 0.375390 0.269392 0.263152 0.378942 0.386793 0.377254 0.142501 0.154174 0.125120 0.118761 0.144168 0.111212 0.134975 0.132867 0.156700 0.119610 0.138627 0.119376 0.171907 0.109889 0.143270 0.133459 0.201329 0.132893 0.119119 0.140975 0.157476 0.186181 0.185234 0.190047</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">2.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="75">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="75">O O O O O O O O O O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="75">-0.550514 -0.542423 -0.542280 -0.540867 -0.527449 -0.555784 -0.565665 -0.579498 -0.577103 -0.605409 -0.592431 -0.559473 -0.567523 -0.487554 -0.641273 -0.534077 0.119421 0.105308 0.758719 0.419005 0.167769 0.144613 0.103844 0.157423 0.134682 0.174163 0.123777 0.147391 0.193359 0.003765 0.009754 -0.195969 -0.029331 0.048855 0.048953 -0.206738 0.323714 0.333781 0.339816 0.351244 0.358401 0.325705 0.338558 0.350411 0.363925 0.365491 0.276427 0.270047 0.371524 0.374472 0.374656 0.139556 0.149840 0.116908 0.132699 0.137834 0.118622 0.121759 0.119302 0.151032 0.133035 0.132746 0.095517 0.174264 0.128367 0.142733 0.136945 0.196448 0.130623 0.122706 0.136465 0.146893 0.187559 0.184792 0.185745</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">2.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.9493 11.5354 -5.2133</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">12.9978</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">139.4862 -169.8510 -152.7501</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-16.9597 5.3537 -2.6120</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">200.5245 -108.8127 -91.7118 -16.9597 5.3537 -2.6120</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-208.4259 96.5102 -9.3903 -8.1128 330.4791 -504.9757 -12.3426 23.1986 -20.8640 -43.0457</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5059.6944 -4631.4618 -2155.9385 45.9959 -405.1645 428.6089 -224.7809 -329.4016 -94.7387 -2643.0568 -2477.7977 -981.3038 -390.3046 -86.7141 128.8431</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1927.5004663</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.466E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.43E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">149.0850497,-80.8995846,-68.1854651,-12.6090902,3.9803733,-1.9419417</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H39N3O13)]</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3" units="nonsi:debye">-1.2920002 4.4926404 -2.1058828</array>
               </module>
            </module>
            <molecule formalCharge="2" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="0.87173822" y3="-0.90013565" z3="0.26242558">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000023 -0.000000282 -0.000001013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000000114 -0.000001769 -0.000000562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000046 0.000000455 -0.000000564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000000031 -0.000001111 0.000001295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000000012 -0.000000382 -0.000000537</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000108 -0.000000780 0.000001765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000076 -0.000001334 -0.000003155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000000093 -0.000000499 -0.000003548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000001 0.000001444 -0.000001964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000151 -0.000000692 0.000001380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000099 0.000000450 -0.000002855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000366 -0.000001336 0.000003319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000000211 0.000002150 0.000002672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000107 0.000000619 0.000001638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000016 0.000002025 -0.000002698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000024 0.000001824 0.000000181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000083 -0.000001470 -0.000000784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000179 -0.000002160 0.000000100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000132 -0.000000710 -0.000000873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000093 -0.000000914 -0.000000370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000056 -0.000001919 0.000001419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000161 -0.000000698 -0.000002302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000012 -0.000001849 0.000001660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000300 0.000000007 -0.000000747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000007 -0.000000738 -0.000002321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000160 0.000000219 -0.000000143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000018 0.000000327 -0.000001326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000067 0.000000280 0.000000580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000025 0.000000718 -0.000001736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000056 0.000000416 0.000000348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000126 0.000000980 -0.000002049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000031 0.000001531 -0.000000391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000070 0.000001432 0.000000488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000538 -0.000001847 0.000003398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000000203 0.000001223 0.000001871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000198 0.000000713 0.000001935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000000039 -0.000000191 0.000001288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000000133 -0.000002246 -0.000002741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000000136 -0.000000841 -0.000004093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000000066 0.000001353 -0.000002863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000000214 -0.000000863 0.000001804</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000000034 0.000000906 -0.000003471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000000040 -0.000002460 0.000003497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000000373 0.000002170 0.000003397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000000110 0.000000085 0.000002326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000000155 0.000001603 0.000002012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000000151 0.000001997 -0.000003061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000000025 0.000002792 -0.000002392</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000000079 0.000001341 0.000000423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000000014 0.000002265 -0.000000545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000000063 0.000002678 0.000000958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000000079 -0.000001852 -0.000001708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">0.000000072 -0.000003171 -0.000000202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000000031 -0.000002040 -0.000000142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">-0.000000038 -0.000002692 0.000001847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">0.000000074 0.000000394 -0.000002747</array>
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                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">17 19 18 19 19 26 20 23 20 24 21 37 22 38 25 39 27 40 28 41 29 42 34 43 35 44 30 36 45 46 31 47 48 33 49 50 51 18 20 52 21 53 22 54 23 55 25 56 34 57 28 29 58 27 59 27 33 60 61 30 62 31 63 32 64 32 65 66 67 35 68 69 70 71 72 73 74 75</array>
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                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="148">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="148">17 18 19 20 20 21 22 25 27 28 29 34 35 30 30 30 36 36 45 31 31 47 33 33 33 49 49 50 1 1 1 18 18 20 2 2 2 17 17 21 1 1 1 2 2 3 4 4 4 5 5 17 6 6 6 18 18 23 7 7 7 19 19 25 4 4 4 21 21 34 5 5 5 28 28 29 8 8 8 22 22 27 3 3 3 27 27 33 9 9 9 25 25 26 10 10 10 24 24 30 11 11 11 24 24 31 14 14 14 28 28 32 15 15 15 29 29 32 30 30 30 31 31 66 16 16 16 26 26 35 12 12 12 23 23 69 13 13 13 33 33 71 14 14 14 73 73 74</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="148">1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="148">19 19 26 23 24 37 38 39 40 41 42 43 44 36 45 46 45 46 46 47 48 48 49 50 51 50 51 51 18 20 52 20 52 52 17 21 53 21 53 53 2 3 22 3 22 22 5 17 54 17 54 54 18 23 55 23 55 55 19 25 56 25 56 56 21 34 57 34 57 57 28 29 58 29 58 58 22 27 59 27 59 59 27 33 60 33 60 60 25 26 61 26 61 61 24 30 62 30 62 62 24 31 63 31 63 63 28 32 64 32 64 64 29 32 65 32 65 65 31 66 67 66 67 67 26 35 68 35 68 68 23 69 70 69 70 70 33 71 72 71 72 72 73 74 75 74 75 75</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="148">107.9916 108.6921 115.8704 112.0083 118.3795 108.0631 107.1579 106.884 106.1687 110.5353 103.1393 108.2354 108.823 116.2938 104.032 109.7326 110.5297 109.4026 106.314 110.7772 110.5864 106.9103 113.3241 108.9272 107.5815 108.9733 106.9978 111.0413 101.9305 111.2114 109.1895 114.78 110.7151 108.7913 101.037 112.4256 107.6085 114.8902 111.49 109.0129 107.5782 104.6105 113.2918 113.6178 108.6416 109.1589 108.5422 110.9112 108.7616 109.1931 111.4791 107.9655 113.7016 110.6156 105.8263 108.1811 108.4507 110.0095 112.6182 110.6458 106.6265 110.19 107.2916 109.3064 107.6158 106.4214 109.549 114.0526 109.7629 109.3129 111.8203 105.1836 109.5013 111.5932 109.0175 109.656 110.9753 106.612 110.8422 111.5313 108.533 108.3229 111.8095 102.8576 109.2627 113.8985 108.323 110.5716 110.7556 108.5041 110.3186 110.3932 107.8783 108.9767 113.5771 104.4924 110.8625 110.6073 107.6545 109.6198 109.1402 109.4177 110.3851 112.5372 107.2359 108.0992 106.164 113.9078 104.5011 113.5356 107.9339 110.2339 107.0337 115.9559 106.5459 111.1283 107.2341 108.5296 107.9827 111.021 110.599 109.4854 110.0683 107.6859 112.9669 108.015 104.3009 114.4101 107.1989 109.433 111.4209 106.6434 111.7296 109.0517 109.5736 108.3017 105.6613 111.7242 112.8065 110.0109 108.6531 107.9322 108.4942 108.1684 109.174 110.2915 110.539 110.1159</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="148">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="240">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="240">19 19 19 17 17 17 19 19 19 18 18 18 26 26 26 19 19 19 23 23 23 20 20 20 24 24 24 20 20 20 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 36 36 36 45 45 45 46 46 46 30 30 30 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51 1 1 1 20 20 20 52 52 52 1 1 1 18 18 18 52 52 52 2 2 2 17 17 17 53 53 53 1 1 1 2 2 2 3 3 3 6 6 6 18 18 18 55 55 55 7 7 7 19 19 19 56 56 56 4 4 4 21 21 21 57 57 57 5 5 5 29 29 29 58 58 58 5 5 5 28 28 28 58 58 58 8 8 8 22 22 22 59 59 59 3 3 3 33 33 33 60 60 60 3 3 3 27 27 27 60 60 60 10 10 10 24 24 24 62 62 62 11 11 11 24 24 24 63 63 63 14 14 14 28 28 28 64 64 64 15 15 15 29 29 29 65 65 65 16 16 16 26 26 26 68 68 68</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="240">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="240">17 17 17 19 19 19 18 18 18 19 19 19 19 19 19 26 26 26 20 20 20 23 23 23 20 20 20 24 24 24 21 21 21 22 22 22 25 25 25 27 27 27 28 28 28 29 29 29 34 34 34 35 35 35 30 30 30 30 30 30 30 30 30 36 36 36 36 36 36 36 36 36 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 34 34 34 34 34 34 34 34 34 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 33 33 33 33 33 33 33 33 33 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="240">18 20 52 2 3 22 17 21 53 1 3 22 1 2 22 27 33 60 5 17 54 21 34 57 4 17 54 28 29 58 18 23 55 19 25 56 22 27 59 25 26 61 24 30 62 24 31 63 23 69 70 33 71 72 28 32 64 28 32 64 28 32 64 73 74 75 73 74 75 73 74 75 29 32 65 29 32 65 26 35 68 26 35 68 26 35 68 2 21 53 2 21 53 2 21 53 4 5 54 4 5 54 4 5 54 6 23 55 6 23 55 6 23 55 7 25 56 7 25 56 7 25 56 4 34 57 4 34 57 4 34 57 8 27 59 8 27 59 8 27 59 12 69 70 12 69 70 12 69 70 10 30 62 10 30 62 10 30 62 11 31 63 11 31 63 11 31 63 9 26 61 9 26 61 9 26 61 9 25 61 9 25 61 9 25 61 16 35 68 16 35 68 16 35 68 14 32 64 14 32 64 14 32 64 15 32 65 15 32 65 15 32 65 31 66 67 31 66 67 31 66 67 30 66 67 30 66 67 30 66 67 13 71 72 13 71 72 13 71 72</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="240">31.208 153.9954 -85.9429 -15.2187 -136.3422 104.8763 27.064 -95.9189 144.0321 -8.9097 106.3877 -131.9083 178.2603 61.2201 -60.1956 57.508 -179.8825 -62.3951 178.7282 -61.3141 57.274 73.1545 -164.2032 -46.1343 -90.0617 148.9155 29.7097 75.2023 -163.5049 -45.739 56.121 -65.8322 175.0487 -58.1128 65.7036 -175.5299 -41.6922 -163.3301 78.9846 -43.8503 -165.1688 75.5176 83.8226 -155.5509 -37.5391 161.3481 37.808 -81.0341 75.5715 -165.5304 -47.3686 -162.7964 -43.1747 78.6337 -162.1834 72.1362 -48.2228 -40.4019 -166.0823 73.5587 73.0044 -52.676 -173.035 57.4664 177.1123 -63.0635 -60.8157 58.8302 178.6544 -177.5531 -57.9073 61.9169 163.3594 -72.0001 48.8858 -78.292 46.3485 167.2344 -63.0877 64.4878 -179.1564 58.3889 -174.0357 -57.6798 178.841 -53.5836 62.7723 -34.8182 86.4449 -148.8995 -155.139 -33.876 90.7797 81.2266 -157.5104 -32.8547 -74.562 45.0067 166.3698 40.4875 160.0563 -78.5806 165.1407 -75.2906 46.0725 34.6246 157.9172 -82.7918 -80.1967 43.0959 162.3869 153.8568 -82.8507 36.4404 -63.1323 172.7993 53.8905 56.3553 -67.7131 173.3781 -179.2553 56.6762 -62.2325 64.5196 -53.2898 -176.3282 -60.6214 -178.4308 58.5308 -178.9233 63.2674 -59.771 62.5767 -178.7117 -59.4562 -172.2224 -53.5108 65.7447 -54.5517 64.16 -176.5846 57.0202 -60.43 -178.8144 175.5127 58.0625 -60.3219 -61.2044 -178.6546 62.961 -74.5337 168.3492 48.6046 167.9573 50.8403 -68.9043 46.688 -70.4291 169.8263 64.6019 -173.7281 -54.9835 -173.9569 -52.2869 66.4576 -53.0593 68.6107 -172.6447 50.8301 171.0278 -69.9957 -70.4544 49.7432 168.7198 170.1655 -69.6369 49.3396 71.7693 -49.7718 -168.0782 -44.3011 -165.8423 75.8513 -167.7777 70.6811 -47.6253 -146.3974 89.464 -32.0658 -25.2024 -149.341 89.1292 97.0451 -27.0935 -148.6233 55.6224 -178.4704 -55.9592 178.2081 -55.8847 66.6265 -63.2357 62.6715 -174.8173 -54.5846 177.8877 59.4249 -176.0968 56.3755 -62.0873 65.6652 -61.8625 179.6748 -179.5804 -59.5516 59.9287 58.7362 178.765 -61.7548 -62.4951 57.5337 177.0139 179.8041 58.8137 -59.3731 -57.69 -178.6804 63.1327 59.989 -61.0014 -179.1883 56.1356 -64.609 177.4359 -177.1245 62.1309 -55.8241 -56.8299 -177.5745 64.4705</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="240">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
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                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000000 0.000000 0.000120 0.000018</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000015 0.000010 0.000060 0.000040</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.317375e-11</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">75</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">75</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">75</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1639063 0.0570518 0.0502954</array>
                  </module>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1927.50046632</scalar>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=1111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   228 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">225 vectors produced by pass  0 Test12= 8.38D-14 1.00D-09 XBig12= 1.56D+02 1.08D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    96 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">225 vectors produced by pass  1 Test12= 8.38D-14 1.00D-09 XBig12= 1.63D+01 1.88D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">225 vectors produced by pass  2 Test12= 8.38D-14 1.00D-09 XBig12= 1.65D-01 1.78D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">225 vectors produced by pass  3 Test12= 8.38D-14 1.00D-09 XBig12= 5.29D-04 1.05D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">225 vectors produced by pass  4 Test12= 8.38D-14 1.00D-09 XBig12= 8.28D-07 3.57D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">127 vectors produced by pass  5 Test12= 8.38D-14 1.00D-09 XBig12= 7.69D-10 1.24D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass  6 Test12= 8.38D-14 1.00D-09 XBig12= 6.37D-13 5.35D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  7 Test12= 8.38D-14 1.00D-09 XBig12= 6.27D-16 2.30D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1259 with   228 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      338.71 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT112784.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-09-23T23:56:02.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="136">-19.18088 -19.17453 -19.17327 -19.17062 -19.16726 -19.16659 -19.16189 -19.14478 -14.47138 -14.46831 -14.33509 -10.36244 -10.31157 -10.28237 -10.27718 -10.27103 -10.26886 -10.26786 -10.26706 -10.26582 -10.26073 -10.26052 -10.25968 -10.25674 -10.25631 -10.25535 -10.25533 -10.24684 -10.24426 -10.23531 -10.21310 -1.14815 -1.09965 -1.07254 -1.05948 -1.05301 -1.04919 -1.04826 -1.04602 -1.03638 -1.03101 -1.02977 -1.02538 -1.02052 -1.01489 -1.01102 -0.90464 -0.84138 -0.83391 -0.81225 -0.79711 -0.79127 -0.76352 -0.75074 -0.74399 -0.71910 -0.71155 -0.68589 -0.67624 -0.65393 -0.65133 -0.64662 -0.64505 -0.62687 -0.61005 -0.60358 -0.60325 -0.59861 -0.58859 -0.58619 -0.56741 -0.56280 -0.55684 -0.55143 -0.54340 -0.53944 -0.53462 -0.53433 -0.53398 -0.52324 -0.52059 -0.51592 -0.51465 -0.50708 -0.50608 -0.48843 -0.48398 -0.47739 -0.47556 -0.47202 -0.46454 -0.46365 -0.45683 -0.45446 -0.44902 -0.44608 -0.44051 -0.43745 -0.43441 -0.43367 -0.42682 -0.42270 -0.42049 -0.41575 -0.41335 -0.40781 -0.40430 -0.39868 -0.39152 -0.38670 -0.38114 -0.37918 -0.36987 -0.36790 -0.36650 -0.36438 -0.36301 -0.35845 -0.35069 -0.34721 -0.34029 -0.33228 -0.33174 -0.31825 -0.31565 -0.30944 -0.30654 -0.30252 -0.30116 -0.29787 -0.29376 -0.28851 -0.27475 -0.27328 -0.26771 -0.26136</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="594">0.02777 0.03744 0.04444 0.05800 0.06099 0.06338 0.06857 0.06946 0.07392 0.07571 0.07819 0.08636 0.08988 0.09894 0.10025 0.10327 0.10501 0.10743 0.11022 0.11333 0.11519 0.11937 0.12086 0.12552 0.12731 0.13138 0.13288 0.13402 0.13820 0.14546 0.14741 0.15127 0.15245 0.15304 0.15796 0.15918 0.16047 0.16164 0.16502 0.16761 0.17187 0.17541 0.17836 0.17951 0.18357 0.18407 0.18573 0.18801 0.19372 0.19608 0.20111 0.20654 0.20971 0.21409 0.21644 0.21876 0.22106 0.22747 0.23120 0.23755 0.24131 0.24499 0.25187 0.25351 0.25682 0.26147 0.26902 0.27461 0.27941 0.28027 0.29670 0.29999 0.30774 0.31265 0.31876 0.32723 0.33413 0.35381 0.45798 0.47603 0.48387 0.48781 0.48882 0.50187 0.50927 0.51260 0.51326 0.51459 0.51790 0.52299 0.52701 0.52926 0.53388 0.53948 0.54368 0.54861 0.55705 0.56360 0.56554 0.56720 0.57190 0.57719 0.58396 0.59043 0.59321 0.59762 0.60445 0.60816 0.61421 0.61897 0.62671 0.63013 0.63594 0.63934 0.64479 0.65160 0.65507 0.65745 0.66338 0.67461 0.68035 0.68542 0.68581 0.69360 0.70444 0.70554 0.71290 0.71801 0.72028 0.72476 0.73249 0.73631 0.73951 0.74530 0.74799 0.75321 0.75705 0.76511 0.76601 0.76945 0.77715 0.78184 0.78833 0.78939 0.79154 0.79480 0.79583 0.80099 0.80812 0.81006 0.81221 0.82041 0.82298 0.82415 0.83118 0.83389 0.84375 0.84586 0.85110 0.85141 0.85570 0.86007 0.86295 0.86723 0.87237 0.87490 0.87739 0.88518 0.88732 0.89449 0.89912 0.90065 0.90617 0.90866 0.91301 0.91694 0.92110 0.92806 0.93042 0.93342 0.94550 0.94926 0.95429 0.95812 0.96457 0.96974 0.97887 0.98312 0.99314 0.99666 1.00294 1.01061 1.01955 1.02409 1.02875 1.04219 1.04817 1.05306 1.05457 1.06418 1.07708 1.08288 1.08475 1.08894 1.09767 1.10305 1.11245 1.11826 1.12450 1.13551 1.13762 1.15928 1.16270 1.17543 1.18088 1.18928 1.19573 1.19965 1.21087 1.21287 1.22254 1.23076 1.23488 1.24076 1.24814 1.25436 1.25621 1.26653 1.27052 1.27365 1.28488 1.29235 1.29655 1.31097 1.31955 1.33523 1.34387 1.35100 1.36448 1.37498 1.39120 1.39579 1.40669 1.41449 1.41732 1.42340 1.42628 1.44059 1.44475 1.45958 1.46726 1.46898 1.48016 1.48529 1.49377 1.49902 1.50759 1.50972 1.51923 1.52328 1.53290 1.54159 1.54556 1.54916 1.55687 1.56602 1.56725 1.57372 1.58025 1.58879 1.59031 1.60498 1.61708 1.61872 1.62923 1.63368 1.64027 1.64944 1.65832 1.66330 1.66783 1.67426 1.69043 1.70427 1.70882 1.71023 1.71568 1.72385 1.72986 1.73207 1.74083 1.74791 1.76269 1.76906 1.77254 1.78085 1.78485 1.78731 1.79493 1.79691 1.80137 1.80673 1.81655 1.81887 1.82652 1.83082 1.83736 1.84838 1.85248 1.85477 1.86383 1.86935 1.87218 1.87817 1.87830 1.88841 1.89508 1.89743 1.90013 1.90268 1.91571 1.91666 1.92017 1.92713 1.93318 1.93976 1.94211 1.95080 1.95798 1.96578 1.97260 1.97473 1.97701 1.97924 1.98791 1.99774 2.00171 2.00316 2.00887 2.00923 2.01368 2.01502 2.01981 2.02032 2.02611 2.03791 2.04025 2.04533 2.04817 2.05537 2.06303 2.06710 2.06912 2.07525 2.07557 2.07891 2.08324 2.09160 2.09732 2.10289 2.11678 2.12334 2.12772 2.13135 2.14098 2.14781 2.15509 2.16557 2.17363 2.17591 2.18707 2.19006 2.20165 2.20456 2.21470 2.22198 2.22480 2.23099 2.23502 2.24258 2.24752 2.24981 2.25804 2.26789 2.27451 2.27778 2.27999 2.28731 2.29537 2.30102 2.30715 2.31664 2.32941 2.33498 2.34324 2.34669 2.34871 2.35181 2.36458 2.36657 2.37151 2.37996 2.38546 2.39077 2.40365 2.40713 2.40885 2.41834 2.42118 2.42973 2.43556 2.44392 2.44778 2.44987 2.46843 2.47151 2.47704 2.47916 2.48610 2.49467 2.50747 2.51271 2.52386 2.53411 2.53688 2.54614 2.56598 2.57312 2.57755 2.58510 2.58765 2.59196 2.60037 2.60115 2.60696 2.61448 2.61675 2.62710 2.62955 2.63201 2.63410 2.64062 2.64499 2.65232 2.65310 2.65941 2.66173 2.66480 2.67064 2.68200 2.68648 2.69072 2.69421 2.70279 2.70350 2.70660 2.72080 2.72483 2.72744 2.73052 2.73752 2.73966 2.74366 2.75428 2.76200 2.76885 2.77894 2.78524 2.79437 2.79931 2.80237 2.80796 2.81309 2.81907 2.82654 2.83130 2.84113 2.84660 2.84950 2.85990 2.86340 2.86435 2.86975 2.87542 2.88071 2.88702 2.89467 2.89928 2.90082 2.91336 2.91471 2.92003 2.92420 2.93700 2.94209 2.94950 2.95606 2.95862 2.96934 2.98009 2.98324 2.98551 2.99855 3.00318 3.01020 3.01657 3.03024 3.03374 3.04773 3.05403 3.07614 3.08128 3.08717 3.09731 3.10708 3.11419 3.12534 3.15585 3.16033 3.18122 3.21141 3.23999 3.24666 3.25167 3.27379 3.28913 3.29162 3.29637 3.30099 3.30690 3.34000 3.34570 3.35605 3.36116 3.36798 3.38627 3.38775 3.38927 3.40755 3.41918 3.42143 3.42842 3.43809 3.44508 3.45536 3.47033 3.47578 3.48414 3.48911 3.50226 3.51266 3.51758 3.52249 3.52779 3.53465 3.54428 3.54842 3.62407 3.90269 3.94418 3.98542 3.99089 4.03872 4.07051 4.07394 4.07915 4.10958 4.15097 4.15478 4.19566 4.21947 4.25874 4.28733 4.30547 4.40896 4.41501 4.42627 4.43713 4.45722 4.46799 4.51640 4.53951 4.55579 4.62155 4.65534 4.70057 4.75960 4.77597 4.79511 4.81433 4.82206 4.89809 4.93842 4.96489</array>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="75">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="75">O O O O O O O O O O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="75">-0.550514 -0.542423 -0.542280 -0.540866 -0.527449 -0.555784 -0.565665 -0.579498 -0.577103 -0.605409 -0.592431 -0.559473 -0.567523 -0.487554 -0.641273 -0.534077 0.119421 0.105308 0.758718 0.419005 0.167769 0.144613 0.103844 0.157424 0.134682 0.174163 0.123777 0.147391 0.193359 0.003765 0.009753 -0.195969 -0.029331 0.048855 0.048953 -0.206738 0.323715 0.333781 0.339816 0.351244 0.358402 0.325705 0.338558 0.350411 0.363925 0.365491 0.276427 0.270047 0.371524 0.374472 0.374656 0.139556 0.149840 0.116908 0.132699 0.137834 0.118621 0.121759 0.119302 0.151032 0.133035 0.132746 0.095517 0.174264 0.128367 0.142733 0.136945 0.196448 0.130623 0.122706 0.136465 0.146893 0.187559 0.184792 0.185745</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">2.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O O O O O O O O O O N N N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.550514 -0.542423 -0.542280 -0.540866 -0.527449 -0.232070 -0.231884 -0.239682 -0.225859 -0.247008 -0.266726 -0.220915 -0.217112 0.241862 -0.094799 0.586575 0.258977 0.255147 0.758718 0.535913 0.300468 0.282447 0.222465 0.279183 0.253984 0.325195 0.256812 0.280137 0.288876 0.178029 0.138121 0.083708 0.167117 0.302184 0.332311 0.351357</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">2.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">357.426 -2.277 344.907 -5.186 8.150 313.784</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">365.589 2.775 361.995 -5.483 5.105 362.340</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq" dataType="xsd:double" dictRef="g:1716.lowfreq" size="9">-7.0306 -3.5803 -0.0003 0.0005 0.0007 5.7148 18.2155 21.3849 28.1480</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="219">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="cc:irrep" size="219">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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