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        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
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                  <bond atomRefs2="a91 a92" order="S"/>
                  <bond atomRefs2="a92 a93" order="S"/>
                  <bond atomRefs2="a92 a188" order="S"/>
                  <bond atomRefs2="a93 a115" order="S"/>
                  <bond atomRefs2="a93 a94" order="S"/>
                  <bond atomRefs2="a94 a95" order="S"/>
                  <bond atomRefs2="a95 a96" order="S"/>
                  <bond atomRefs2="a95 a184" order="S"/>
                  <bond atomRefs2="a96 a183" order="S"/>
                  <bond atomRefs2="a97 a98" order="S"/>
                  <bond atomRefs2="a97 a99" order="S"/>
                  <bond atomRefs2="a98 a100" order="S"/>
                  <bond atomRefs2="a98 a215" order="S"/>
                  <bond atomRefs2="a99 a101" order="S"/>
                  <bond atomRefs2="a99 a189" order="S"/>
                  <bond atomRefs2="a100 a102" order="S"/>
                  <bond atomRefs2="a100 a216" order="S"/>
                  <bond atomRefs2="a101 a102" order="S"/>
                  <bond atomRefs2="a101 a190" order="S"/>
                  <bond atomRefs2="a103 a105" order="S"/>
                  <bond atomRefs2="a103 a104" order="S"/>
                  <bond atomRefs2="a104 a106" order="S"/>
                  <bond atomRefs2="a104 a220" order="S"/>
                  <bond atomRefs2="a105 a107" order="S"/>
                  <bond atomRefs2="a105 a191" order="S"/>
                  <bond atomRefs2="a106 a108" order="S"/>
                  <bond atomRefs2="a106 a219" order="S"/>
                  <bond atomRefs2="a107 a108" order="S"/>
                  <bond atomRefs2="a107 a192" order="S"/>
                  <bond atomRefs2="a109 a111" order="S"/>
                  <bond atomRefs2="a109 a110" order="S"/>
                  <bond atomRefs2="a110 a112" order="S"/>
                  <bond atomRefs2="a110 a193" order="S"/>
                  <bond atomRefs2="a111 a113" order="S"/>
                  <bond atomRefs2="a111 a217" order="S"/>
                  <bond atomRefs2="a112 a114" order="S"/>
                  <bond atomRefs2="a112 a194" order="S"/>
                  <bond atomRefs2="a113 a114" order="S"/>
                  <bond atomRefs2="a113 a218" order="S"/>
                  <bond atomRefs2="a115 a116" order="S"/>
                  <bond atomRefs2="a115 a117" order="S"/>
                  <bond atomRefs2="a116 a118" order="S"/>
                  <bond atomRefs2="a116 a214" order="S"/>
                  <bond atomRefs2="a117 a119" order="S"/>
                  <bond atomRefs2="a117 a195" order="S"/>
                  <bond atomRefs2="a118 a120" order="S"/>
                  <bond atomRefs2="a118 a213" order="S"/>
                  <bond atomRefs2="a119 a120" order="S"/>
                  <bond atomRefs2="a119 a196" order="S"/>
                  <bond atomRefs2="a121 a122" order="S"/>
                  <bond atomRefs2="a121 a197" order="S"/>
                  <bond atomRefs2="a122 a124" order="S"/>
                  <bond atomRefs2="a122 a123" order="S"/>
                  <bond atomRefs2="a123 a125" order="S"/>
                  <bond atomRefs2="a123 a198" order="S"/>
                  <bond atomRefs2="a124 a199" order="S"/>
                  <bond atomRefs2="a125 a126" order="S"/>
                  <bond atomRefs2="a127 a130" order="S"/>
                  <bond atomRefs2="a127 a201" order="S"/>
                  <bond atomRefs2="a128 a140" order="S"/>
                  <bond atomRefs2="a128 a202" order="S"/>
                  <bond atomRefs2="a129 a135" order="S"/>
                  <bond atomRefs2="a129 a203" order="S"/>
                  <bond atomRefs2="a130 a131" order="S"/>
                  <bond atomRefs2="a130 a132" order="S"/>
                  <bond atomRefs2="a131 a204" order="S"/>
                  <bond atomRefs2="a132 a133" order="S"/>
                  <bond atomRefs2="a132 a205" order="S"/>
                  <bond atomRefs2="a133 a134" order="S"/>
                  <bond atomRefs2="a135 a136" order="S"/>
                  <bond atomRefs2="a135 a137" order="S"/>
                  <bond atomRefs2="a136 a207" order="S"/>
                  <bond atomRefs2="a137 a138" order="S"/>
                  <bond atomRefs2="a137 a208" order="S"/>
                  <bond atomRefs2="a138 a139" order="S"/>
                  <bond atomRefs2="a138 a209" order="S"/>
                  <bond atomRefs2="a140 a142" order="S"/>
                  <bond atomRefs2="a140 a141" order="S"/>
                  <bond atomRefs2="a141 a143" order="S"/>
                  <bond atomRefs2="a141 a210" order="S"/>
                  <bond atomRefs2="a142 a211" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a143 a212" order="S"/>
               </bondArray>
               <formula concise="C128H76N16">
                  <atomArray count="128 76 16" elementType="C H N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1761.476800000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C64H36N8.C64H35N8.5H/c2*1-5-43(35-65-29-1)39-69-51-17-9-47(10-18-51)59-33-60(48-11-19-52(20-12-48)70-40-44-6-2-30-66-36-44)56-27-28-58-62(50-15-23-54(24-16-50)72-42-46-8-4-32-68-38-46)34-61(57-26-25-55(59)63(56)64(57)58)49-13-21-53(22-14-49)71-41-45-7-3-31-67-37-45;;;;;/h1-2,5-28,33-42H;1-2,5-11,13-28,33-42H;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:138,143,133,125,137,141,132,123,110,111,104,105,98,99,116,117,112,113,106,107,100,101,118,119,87,90,96,95,139,144,134,126,81,92,136,142,131,124,129,128,127,121,135,140,130,122,109,103,97,115,114,108,102,120,83,85,89,94,82,86,91,93,84,88,10,11,12,9,16,13,14,15;79,74,61,69,77,73,59,68,40,41,46,47,52,53,34,35,42,43,48,49,54,55,36,37,32,31,23,26,80,75,62,70,17,28,78,72,60,67,64,65,57,63,76,71,58,66,39,45,51,33,44,50,56,38,21,19,30,25,22,18,29,27,20,24,3,2,1,4,5,8,7,6;162;168;179;200;206/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22,23,24)(25,27)(26,28)(29,30)(31,32)(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)(65,66)(67,68)(69,70)(71,72);(9,10)(13,14)(15,16)(17,18)(21,22)(23,24);;;;;/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.2,30.2,31.2,32.2,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.3,58.3,59.3,60.3,61.3,62.3,63.3,64.3,65.2,66.2,67.2,68.2,69.2,70.2,71.2,72.2;1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.2,30.2,31.2,32.2,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.3,58.3,59.3,60.3,61.3,62.3,63.3,64.3,65.2,66.2,67.2,68.2,69.2,70.2,71.2,72.2;;;;;/rA:220N2N2N2N2N2N2N2N2N2N2N2N2N2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C2C2C3C3C3C3C2C3C3C3C3C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C2C2C3C3C3C3C2C3C3C3C3C2HHHHHHHHHHHHHHHHHH0HHHHHH0HHHHHHHHHHH0HHHHHHHHHHHHHHHHHHHHH0HHHHHH0HHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;s17;s18;s19;s20;s17s21;s19;s20;s24;s23s25;s25;s27;s28;s24s29;s30;s21s31;s27;s33;s33;s34;s35;s6s36s37;s22;s39;s39;s40;s41;s5s42s43;s18;s45;s45;s46;s47;s8s48s49;s29;s51;s51;s52;s53;s7s54s55;s7;s57;s58;s1s58;s59;s1s61;s6;s5;s8;s63;s4s66;s66;s68;s4s69;s65;s2s71;s71;s73;s2s74;s64;s76;s3s76;s77;s3s79;;s81;s82;s83;s84;s81s85;s83;s84;s88;s87s89;s89;s91;s92;s88s93;s94;s85s95;s91;s97;s97;s98;s99;s14s100s101;s86;s103;s103;s104;s105;s13s106s107;s82;s109;s109;s110;s111;s16s112s113;s93;s115;s115;s116;s117;s15s118s119;s15;s121;s122;s9s122;s123;s9s125;s14;s13;s16;s127;s12s130;s130;s132;s12s133;s129;s10s135;s135;s137;s10s138;s128;s140;s11s140;s141;s11s143;s32;s31;s23;s17;s26;s28;s35;s37;s41;s43;s46;s48;s53;s55;s57;s59;s60;;s63;s64;s65;s67;s68;;s72;s73;s74;s77;s78;s79;s54;s52;s34;s36;;s49;s42;s40;s96;s95;s87;s81;s90;s92;s99;s101;s105;s107;s110;s112;s117;s119;s121;s123;s124;;s127;s128;s129;s131;s132;;s136;s137;s138;s141;s142;s143;s118;s116;s98;s100;s111;s113;s106;s104;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0500</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">668.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.05</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:lvdw">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">11</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE N 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">N C H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">14.001 12.011 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">5.000 4.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">16 128 76</array>
               </module>
               <module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">27.562812122 -0.627483804 -2.897539311</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">-9.873475087 25.691332726 2.873417740</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">-0.809680107 0.577629351 7.203327710</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="896">-21.6623 -21.6418 -21.5069 -21.5029 -21.3349 -21.3134 -21.2313 -21.2016 -21.1910 -21.1780 -21.1015 -21.0714 -21.0044 -20.9896 -20.8899 -20.8851 -20.1125 -19.8192 -19.5161 -19.2522 -19.1570 -19.1145 -19.0360 -18.9332 -18.8919 -18.7934 -18.6126 -18.4238 -18.3491 -18.1848 -18.1814 -18.1553 -18.0144 -17.9909 -17.8956 -17.8937 -17.7819 -17.7648 -17.7292 -17.6316 -17.5804 -17.5508 -17.5276 -17.4183 -17.2159 -17.0981 -16.8931 -16.7889 -16.7529 -16.6431 -16.4017 -16.3946 -16.3414 -16.3322 -16.2559 -16.2287 -16.2221 -16.2179 -16.1964 -16.1761 -16.1569 -16.1236 -16.1038 -16.0125 -15.8106 -15.7435 -15.7322 -15.7189 -15.4792 -15.3973 -14.8804 -14.8491 -14.7581 -14.6905 -14.6887 -14.6192 -14.0068 -13.9130 -13.8806 -13.8194 -13.7973 -13.7564 -13.6709 -13.6330 -13.6146 -13.6122 -13.5579 -13.4292 -13.1497 -13.1056 -13.0934 -13.0181 -12.9873 -12.9662 -12.9556 -12.9374 -12.9024 -12.8867 -12.8636 -12.8353 -12.7661 -12.7151 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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
