<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        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 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000035080</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="2.8424"
                        y3="-1.0105"
                        z3="-0.1237"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.7005"
                        y3="-2.1262"
                        z3="0.2047"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.4134"
                        y3="2.3631"
                        z3="-0.2170"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.5786"
                        y3="-1.5990"
                        z3="0.0433"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.2372"
                        y3="0.6984"
                        z3="-0.1724"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.0874"
                        y3="0.1274"
                        z3="-0.0041"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.5108"
                        y3="-0.6248"
                        z3="-0.0828"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.6872"
                        y3="-1.1520"
                        z3="0.0752"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.0712"
                        y3="0.9966"
                        z3="-0.1266"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.9410"
                        y3="-0.0864"
                        z3="-0.2548"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.0908"
                        y3="-1.7974"
                        z3="0.2523"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.7646"
                        y3="2.8283"
                        z3="-0.1821"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.2217"
                        y3="-0.8574"
                        z3="-0.2674"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.8805"
                        y3="-3.0584"
                        z3="0.3971"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.7657"
                        y3="4.3181"
                        z3="-0.3051"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.2009"
                        y3="-0.6936"
                        z3="0.6295"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.7993"
                        y3="-3.4696"
                        z3="-0.4843"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.2719"
                        y3="5.1434"
                        z3="0.6182"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.0243"
                        y3="-2.0058"
                        z3="-0.0525"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.3892"
                        y3="-3.0897"
                        z3="0.2609"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.3606"
                        y3="3.0122"
                        z3="-0.3065"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.8580"
                        y3="0.4709"
                        z3="-1.1952"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.9272"
                        y3="0.6378"
                        z3="0.5684"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.3037"
                        y3="-1.1534"
                        z3="1.1137"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.3875"
                        y3="-1.2541"
                        z3="-0.6530"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.3362"
                        y3="2.4102"
                        z3="-1.0190"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.2542"
                        y3="2.5140"
                        z3="0.7475"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.3666"
                        y3="-1.5805"
                        z3="-1.0664"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.7053"
                        y3="-3.6639"
                        z3="1.2832"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.3443"
                        y3="4.7495"
                        z3="-1.2100"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.1116"
                        y3="-1.2784"
                        z3="0.5609"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.1136"
                        y3="0.0195"
                        z3="1.4417"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.3462"
                        y3="-4.3913"
                        z3="-0.3175"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.0211"
                        y3="-2.9011"
                        z3="-1.3805"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.2506"
                        y3="6.2169"
                        z3="0.4659"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.7124"
                        y3="4.7680"
                        z3="1.5353"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
               </bondArray>
               <formula concise="C 12 H 18 N 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1685999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H18N6/c1-4-7-13-10-16-11(14-8-5-2)18-12(17-10)15-9-6-3/h4-6,13-15H,1-3,7-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,13,14,15,10,11,12,7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,16.2,17.2,18.2/rA:36NNNN2N2N2C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1s4s5;s2s4s6;s3s5s6;s1;s2;s3;s10;s11;s12;s13;s14;s15;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25607.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000035080.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=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=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</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=-1,14=-1,18=20,19=15,26=3/3(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=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</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=2,38=5/2</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=-1,14=-1,18=20,19=15,26=3/3(-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=3,19=2,28=1,40=-1,79=1/1,7</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">000035080</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            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 cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">7 10 19 8 11 20 9 12 21 7 8 7 9 8 9 13 22 23 14 24 25 15 26 27 16 28 17 29 18 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.3869 1.4416 1.0143 1.4116 1.4294 1.0141 1.4116 1.4295 1.0141 1.3542 1.3428 1.3542 1.3427 1.3429 1.3428 1.4949 1.0963 1.0965 1.4949 1.0964 1.0967 1.4949 1.0963 1.0967 1.3379 1.0873 1.338 1.0874 1.3378 1.0874 1.0845 1.0843 1.0846 1.0842 1.0845 1.0845</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">7 7 10 8 8 11 9 9 12 7 7 8 1 1 4 2 2 4 3 3 5 1 1 1 13 13 22 2 2 2 14 14 24 3 3 3 15 15 26 10 10 16 11 11 17 12 12 18 13 13 31 14 14 33 15 15 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">10 19 19 11 20 20 12 21 21 8 9 9 4 5 5 4 6 6 5 6 6 13 22 23 22 23 23 14 24 25 24 25 25 15 26 27 26 27 27 16 28 28 17 29 29 18 30 30 31 32 32 33 34 34 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">123.7865 116.2955 119.9178 122.8533 116.1314 121.015 122.8625 116.1199 121.0173 114.3074 114.3072 113.363 117.6187 117.6306 124.7507 116.6873 116.68 126.6327 116.6813 116.6796 126.639 108.8467 110.2547 110.2136 108.6517 110.9616 107.8966 108.8441 110.4957 110.4622 108.4693 110.7887 107.7599 108.8456 110.4924 110.4525 108.4741 110.7963 107.7591 123.9315 117.6032 118.4562 123.9317 117.6142 118.4446 123.9374 117.6164 118.4367 120.4095 121.581 118.0096 120.4052 121.591 118.0038 120.4176 121.5863 117.9961</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">10 10 19 19 7 7 7 19 19 19 11 11 20 20 8 8 8 20 20 20 12 12 21 21 9 9 9 21 21 21 8 8 7 7 9 9 7 7 9 9 8 8 1 1 22 22 23 23 2 2 24 24 25 25 3 3 26 26 27 27 10 10 28 28 11 11 29 29 12 12 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 7 7 8 8 7 7 9 9 8 8 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">4 5 4 5 13 22 23 13 22 23 4 6 4 6 14 24 25 14 24 25 5 6 5 6 15 26 27 15 26 27 1 5 2 6 1 4 3 6 2 4 3 5 16 28 16 28 16 28 17 29 17 29 17 29 18 30 18 30 18 30 31 32 31 32 33 34 33 34 35 36 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">179.9982 0.0247 -0.1848 179.8417 -179.814 -60.7252 58.2821 0.3753 119.464 -121.5287 -179.9955 -0.0222 -0.1613 179.812 -179.8111 -60.8031 58.3437 0.3626 119.3706 -121.4826 -179.9955 0.03 -0.1994 179.826 -179.8122 -60.7993 58.3383 0.4015 119.4144 -121.4479 -179.9681 0.0033 179.9594 -0.011 179.965 -0.0065 -179.9536 0.018 -179.9501 0.0202 179.9476 -0.0241 -120.1974 60.9211 119.7167 -59.1649 1.2512 -177.6303 -120.1998 60.9374 119.5321 -59.3307 1.4468 -177.416 -120.1969 60.9454 119.5352 -59.3225 1.4434 -177.4143 -179.4423 0.5922 -0.5696 179.4649 -179.4339 0.6081 -0.5799 179.4621 -179.4341 0.6128 -0.5851 179.4618</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">175</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 8837 LenP2D= 27785.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 216 RedAO= T EigKep= 2.19D-03 NBF= 216</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</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 13 out of a maximum of 175</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="102">0.00141 0.00415 0.00825 0.00834 0.00849 0.01166 0.01303 0.01389 0.01397 0.01540 0.01548 0.01709 0.01710 0.01732 0.01857 0.02173 0.02316 0.02420 0.02438 0.02910 0.02910 0.02911 0.02913 0.02961 0.03037 0.04749 0.04887 0.05293 0.05326 0.05496 0.06621 0.06743 0.06818 0.09168 0.10020 0.10035 0.13267 0.13299 0.13984 0.14878 0.15925 0.15996 0.15999 0.16000 0.16000 0.16000 0.16002 0.16003 0.16012 0.16038 0.16076 0.21268 0.21908 0.22006 0.22008 0.22014 0.22035 0.22149 0.22183 0.22754 0.24465 0.24870 0.25014 0.25086 0.25698 0.27014 0.31612 0.32920 0.32925 0.34047 0.34061 0.34087 0.34122 0.34184 0.34628 0.35110 0.35119 0.35222 0.35442 0.35460 0.35464 0.35470 0.35485 0.35837 0.38988 0.39507 0.41073 0.43752 0.45185 0.45278 0.45293 0.46840 0.49441 0.50617 0.51353 0.53530 0.55541 0.56327 0.57534 0.57683 0.57860 0.60617</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.96275771D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00237689 0.00000294 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00001086 0.00001082 0.00001082</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="165">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="165">2.59899 2.77787 1.92958 2.59934 2.77721 1.92976 2.59935 2.77758 1.92965 2.59970 2.59517 2.59217 2.59847 2.59593 2.59100 2.86745 2.08848 2.09384 2.86704 2.08821 2.09438 2.86695 2.08827 2.09434 2.56331 2.07865 2.56316 2.07866 2.56321 2.07860 2.07025 2.07456 2.07024 2.07452 2.07020 2.07455 2.17453 2.01686 2.09100 2.17791 2.01505 2.08979 2.17763 2.01626 2.08888 1.99463 1.99492 1.99491 2.02215 2.06806 2.19298 2.02262 2.06660 2.19396 2.01984 2.06840 2.19494 1.95414 1.84739 1.92590 1.93182 1.91783 1.88455 1.95315 1.84767 1.92808 1.93212 1.91812 1.88244 1.95250 1.84753 1.92816 1.93316 1.91773 1.88255 2.17185 2.01304 2.09829 2.17162 2.01320 2.09837 2.17089 2.01377 2.09853 2.12481 2.12039 2.03796 2.12456 2.12075 2.03785 2.12477 2.12040 2.03799 3.12822 -0.01473 0.02947 -3.11348 -2.07399 0.03247 2.06716 1.02306 3.12952 -1.11897 3.13047 -0.01193 0.02098 -3.12142 -2.11095 -0.00451 2.02895 0.99726 3.10370 -1.14603 3.12796 -0.01525 0.01788 -3.12533 -2.11557 -0.00832 2.02523 0.99329 3.10054 -1.14909 3.13818 -0.00196 3.13776 -0.00296 -3.13435 0.00574 3.13450 -0.00534 -3.13739 0.00331 -3.13860 0.00120 -2.17347 0.97090 2.05300 -1.08581 -0.02686 3.11751 -2.17275 0.97103 2.05382 -1.08559 -0.02381 3.11997 -2.16873 0.97533 2.05773 -1.08139 -0.02043 3.12363 -3.12278 0.01094 0.01591 -3.13356 -3.12284 0.01118 0.01647 -3.13270 -3.12249 0.01088 0.01652 -3.13329</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="165">0.00004 -0.00003 0.00000 0.00001 0.00007 0.00000 -0.00004 0.00004 0.00000 0.00004 -0.00022 -0.00017 0.00000 -0.00007 -0.00034 -0.00005 -0.00001 0.00005 -0.00005 0.00001 0.00001 -0.00005 0.00000 0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00001 -0.00007 0.00003 0.00004 -0.00008 0.00003 0.00005 0.00000 0.00000 0.00004 0.00001 0.00004 -0.00005 0.00011 -0.00011 0.00000 0.00005 -0.00006 0.00001 -0.00006 0.00001 0.00004 0.00003 0.00000 -0.00003 -0.00008 0.00002 0.00003 0.00003 0.00001 -0.00002 -0.00006 0.00003 0.00002 0.00002 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00004 0.00000 -0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00004 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 -0.00004 0.00002 -0.00003 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00003 -0.00003 0.00001 -0.00001 -0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="165">0.00003 -0.00004 0.00002 0.00004 0.00002 0.00001 0.00003 0.00001 0.00001 0.00003 -0.00007 -0.00008 0.00004 0.00002 -0.00009 -0.00007 -0.00001 0.00007 -0.00008 -0.00002 0.00007 -0.00007 -0.00002 0.00005 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00004 -0.00008 0.00002 0.00001 -0.00012 0.00005 -0.00001 -0.00011 0.00000 0.00001 0.00005 -0.00004 0.00003 0.00001 0.00004 -0.00001 -0.00003 -0.00004 0.00008 -0.00004 -0.00004 -0.00017 0.00018 0.00016 -0.00004 -0.00010 -0.00008 -0.00020 0.00019 0.00017 -0.00001 -0.00007 -0.00009 -0.00015 0.00015 0.00015 0.00000 -0.00007 0.00001 -0.00005 0.00004 -0.00001 -0.00004 0.00005 0.00005 -0.00006 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00004 0.00000 0.00101 0.00161 -0.00111 -0.00051 -0.00070 -0.00063 -0.00075 0.00151 0.00158 0.00146 0.00126 0.00111 -0.00076 -0.00090 -0.00107 -0.00103 -0.00114 0.00102 0.00106 0.00096 0.00073 0.00147 -0.00111 -0.00038 -0.00095 -0.00091 -0.00100 0.00096 0.00101 0.00092 0.00053 -0.00012 0.00000 0.00016 -0.00055 0.00012 0.00064 -0.00015 -0.00003 -0.00019 -0.00063 0.00019 -0.00071 -0.00076 -0.00059 -0.00064 -0.00054 -0.00059 -0.00081 -0.00080 -0.00062 -0.00062 -0.00063 -0.00063 -0.00076 -0.00077 -0.00062 -0.00063 -0.00062 -0.00064 0.00001 0.00005 0.00006 0.00010 0.00004 0.00008 0.00003 0.00007 0.00004 0.00005 0.00005 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="165">0.00011 -0.00004 0.00003 0.00002 0.00025 0.00001 -0.00011 0.00017 0.00002 0.00011 -0.00033 -0.00026 0.00007 -0.00007 -0.00056 -0.00017 -0.00001 0.00013 -0.00016 0.00004 0.00000 -0.00016 0.00001 0.00000 0.00003 -0.00001 0.00005 -0.00003 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 -0.00005 -0.00007 0.00012 -0.00002 -0.00025 0.00016 0.00004 -0.00029 0.00012 0.00012 0.00006 0.00006 0.00011 -0.00001 0.00016 -0.00015 0.00041 -0.00037 -0.00004 0.00017 -0.00014 -0.00004 -0.00020 0.00002 0.00018 0.00024 0.00003 -0.00026 -0.00033 0.00005 -0.00006 0.00034 0.00004 -0.00004 -0.00031 0.00013 -0.00008 0.00019 0.00011 -0.00004 -0.00003 0.00009 -0.00005 -0.00004 0.00008 -0.00004 0.00017 0.00001 -0.00017 -0.00007 -0.00003 0.00009 -0.00005 -0.00008 0.00012 -0.00016 0.00013 0.00003 0.00146 0.00015 0.00068 -0.00063 -0.00186 -0.00167 -0.00189 -0.00105 -0.00086 -0.00108 -0.00097 -0.00089 0.00084 0.00091 0.00239 0.00265 0.00261 0.00051 0.00077 0.00073 -0.00193 -0.00090 -0.00052 0.00051 0.00202 0.00216 0.00215 0.00056 0.00070 0.00069 -0.00076 0.00066 -0.00064 -0.00072 0.00143 -0.00003 0.00045 -0.00066 0.00006 0.00014 -0.00053 0.00061 -0.00024 -0.00003 -0.00029 -0.00008 -0.00013 0.00008 0.00012 0.00039 0.00004 0.00031 -0.00015 0.00012 0.00005 -0.00019 -0.00005 -0.00028 -0.00019 -0.00043 0.00029 -0.00043 0.00007 -0.00065 0.00041 -0.00045 0.00013 -0.00074 -0.00026 -0.00057 -0.00002 -0.00032</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="165">0.00014 -0.00008 0.00005 0.00006 0.00027 0.00003 -0.00008 0.00018 0.00003 0.00014 -0.00040 -0.00034 0.00011 -0.00006 -0.00065 -0.00024 -0.00002 0.00020 -0.00024 0.00002 0.00006 -0.00023 -0.00001 0.00005 0.00003 -0.00002 0.00005 -0.00004 0.00000 -0.00001 -0.00002 -0.00004 -0.00002 -0.00004 -0.00001 -0.00006 0.00002 0.00013 -0.00005 -0.00018 0.00022 -0.00003 -0.00020 0.00015 0.00006 0.00005 0.00007 0.00016 -0.00005 0.00019 -0.00014 0.00045 -0.00038 -0.00007 0.00013 -0.00006 -0.00008 -0.00024 -0.00015 0.00036 0.00040 -0.00001 -0.00036 -0.00041 -0.00014 0.00013 0.00051 0.00003 -0.00011 -0.00039 -0.00002 0.00007 0.00035 0.00011 -0.00011 -0.00002 0.00003 -0.00001 -0.00005 0.00004 0.00001 0.00021 -0.00005 -0.00017 -0.00008 -0.00002 0.00009 -0.00006 -0.00008 0.00014 -0.00019 0.00017 0.00002 0.00247 0.00176 -0.00043 -0.00114 -0.00256 -0.00230 -0.00263 0.00046 0.00072 0.00038 0.00029 0.00022 0.00008 0.00001 0.00132 0.00162 0.00147 0.00153 0.00183 0.00169 -0.00119 0.00057 -0.00163 0.00014 0.00107 0.00125 0.00115 0.00152 0.00171 0.00161 -0.00024 0.00054 -0.00064 -0.00056 0.00088 0.00009 0.00110 -0.00081 0.00003 -0.00005 -0.00116 0.00080 -0.00095 -0.00079 -0.00087 -0.00072 -0.00067 -0.00051 -0.00069 -0.00041 -0.00058 -0.00031 -0.00078 -0.00051 -0.00071 -0.00096 -0.00066 -0.00091 -0.00082 -0.00107 0.00030 -0.00038 0.00013 -0.00054 0.00045 -0.00038 0.00017 -0.00066 -0.00023 -0.00052 0.00003 -0.00026</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="165">2.59913 2.77778 1.92963 2.59940 2.77748 1.92979 2.59927 2.77775 1.92968 2.59984 2.59476 2.59183 2.59858 2.59587 2.59035 2.86722 2.08847 2.09404 2.86680 2.08824 2.09444 2.86671 2.08826 2.09440 2.56334 2.07863 2.56321 2.07862 2.56321 2.07859 2.07024 2.07452 2.07021 2.07449 2.07019 2.07449 2.17455 2.01700 2.09095 2.17773 2.01526 2.08975 2.17743 2.01641 2.08894 1.99469 1.99500 1.99507 2.02210 2.06825 2.19283 2.02307 2.06622 2.19389 2.01998 2.06834 2.19487 1.95390 1.84724 1.92625 1.93222 1.91781 1.88419 1.95274 1.84753 1.92821 1.93263 1.91815 1.88233 1.95210 1.84752 1.92823 1.93351 1.91784 1.88244 2.17183 2.01308 2.09828 2.17157 2.01324 2.09837 2.17110 2.01372 2.09836 2.12474 2.12037 2.03805 2.12450 2.12067 2.03799 2.12458 2.12057 2.03801 3.13069 -0.01297 0.02904 -3.11462 -2.07655 0.03017 2.06453 1.02352 3.13024 -1.11859 3.13075 -0.01171 0.02106 -3.12140 -2.10963 -0.00289 2.03042 0.99879 3.10553 -1.14434 3.12677 -0.01468 0.01625 -3.12520 -2.11451 -0.00707 2.02638 0.99481 3.10225 -1.14749 3.13794 -0.00142 3.13712 -0.00352 -3.13347 0.00583 3.13559 -0.00615 -3.13736 0.00326 -3.13976 0.00199 -2.17443 0.97010 2.05213 -1.08653 -0.02753 3.11700 -2.17344 0.97062 2.05323 -1.08590 -0.02460 3.11946 -2.16945 0.97437 2.05707 -1.08230 -0.02125 3.12257 -3.12248 0.01056 0.01604 -3.13411 -3.12238 0.01080 0.01663 -3.13337 -3.12272 0.01036 0.01655 -3.13355</array>
                     </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">0.000336 0.000044 0.006950 0.002377</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.793526e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">7 10 19 8 11 20 9 12 21 7 8 7 9 8 9 13 22 23 14 24 25 15 26 27 16 28 17 29 18 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.3753 1.47 1.0211 1.3755 1.4696 1.0212 1.3755 1.4698 1.0211 1.3757 1.3733 1.3717 1.3751 1.3737 1.3711 1.5174 1.1052 1.108 1.5172 1.105 1.1083 1.5171 1.1051 1.1083 1.3564 1.1 1.3564 1.1 1.3564 1.1 1.0955 1.0978 1.0955 1.0978 1.0955 1.0978</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">7 7 10 8 8 11 9 9 12 7 7 8 1 1 4 2 2 4 3 3 5 1 1 1 13 13 22 2 2 2 14 14 24 3 3 3 15 15 26 10 10 16 11 11 17 12 12 18 13 13 31 14 14 33 15 15 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">10 19 19 11 20 20 12 21 21 8 9 9 4 5 5 4 6 6 5 6 6 13 22 23 22 23 23 14 24 25 24 25 25 15 26 27 26 27 27 16 28 28 17 29 29 18 30 30 31 32 32 33 34 34 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">124.5917 115.5578 119.8055 124.7853 115.4536 119.7359 124.7687 115.5232 119.6838 114.2841 114.3008 114.3 115.8604 118.4913 125.6483 115.8878 118.4073 125.7049 115.7285 118.5105 125.7609 111.964 105.8477 110.3458 110.6851 109.8834 107.9766 111.9072 105.8636 110.4708 110.7024 109.9003 107.8559 111.8699 105.8559 110.4755 110.7622 109.8776 107.862 124.4378 115.339 120.223 124.4244 115.3478 120.2276 124.3827 115.3804 120.2367 121.7429 121.4891 116.7666 121.7282 121.51 116.7604 121.7404 121.4899 116.7681</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">10 10 19 19 7 7 7 19 19 19 11 11 20 20 8 8 8 20 20 20 12 12 21 21 9 9 9 21 21 21 8 8 7 7 9 9 7 7 9 9 8 8 1 1 22 22 23 23 2 2 24 24 25 25 3 3 26 26 27 27 10 10 28 28 11 11 29 29 12 12 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 7 7 8 8 7 7 9 9 8 8 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">4 5 4 5 13 22 23 13 22 23 4 6 4 6 14 24 25 14 24 25 5 6 5 6 15 26 27 15 26 27 1 5 2 6 1 4 3 6 2 4 3 5 16 28 16 28 16 28 17 29 17 29 17 29 18 30 18 30 18 30 31 32 31 32 33 34 33 34 35 36 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">179.2336 -0.8438 1.6883 -178.3891 -118.8306 1.8604 118.4397 58.6172 179.3083 -64.1125 179.3624 -0.6836 1.202 -178.844 -120.9483 -0.2583 116.2504 57.1388 177.8288 -65.6625 179.219 -0.8739 1.0245 -179.0685 -121.2135 -0.4768 116.0371 56.9112 177.6478 -65.8382 179.8042 -0.1121 179.7803 -0.1698 -179.5852 0.3291 179.5934 -0.306 -179.7593 0.1897 -179.8283 0.0686 -124.5309 55.6284 117.6283 -62.2124 -1.539 178.6203 -124.4892 55.6361 117.6751 -62.1997 -1.3644 178.7608 -124.2592 55.8821 117.8995 -61.9592 -1.1705 178.9708 -178.922 0.6266 0.9114 -179.54 -178.9255 0.6403 0.9435 -179.4907 -178.9057 0.6233 0.9465</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="2.8424"
                                 y3="-1.0105"
                                 z3="-0.1237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.7005"
                                 y3="-2.1262"
                                 z3="0.2047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.4134"
                                 y3="2.3631"
                                 z3="-0.2170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.5786"
                                 y3="-1.5990"
                                 z3="0.0433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.2372"
                                 y3="0.6984"
                                 z3="-0.1724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.0874"
                                 y3="0.1274"
                                 z3="-0.0041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.5108"
                                 y3="-0.6248"
                                 z3="-0.0828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.6872"
                                 y3="-1.1520"
                                 z3="0.0752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.0712"
                                 y3="0.9966"
                                 z3="-0.1266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.9410"
                                 y3="-0.0864"
                                 z3="-0.2548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.0908"
                                 y3="-1.7974"
                                 z3="0.2523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.7646"
                                 y3="2.8283"
                                 z3="-0.1821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.2217"
                                 y3="-0.8574"
                                 z3="-0.2674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.8805"
                                 y3="-3.0584"
                                 z3="0.3971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.7657"
                                 y3="4.3181"
                                 z3="-0.3051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.2009"
                                 y3="-0.6936"
                                 z3="0.6295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.7993"
                                 y3="-3.4696"
                                 z3="-0.4843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.2719"
                                 y3="5.1434"
                                 z3="0.6182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.0243"
                                 y3="-2.0058"
                                 z3="-0.0525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.3892"
                                 y3="-3.0897"
                                 z3="0.2609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.3606"
                                 y3="3.0122"
                                 z3="-0.3065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.8580"
                                 y3="0.4709"
                                 z3="-1.1952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.9272"
                                 y3="0.6378"
                                 z3="0.5684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.3037"
                                 y3="-1.1534"
                                 z3="1.1137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.3875"
                                 y3="-1.2541"
                                 z3="-0.6530">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.3362"
                                 y3="2.4102"
                                 z3="-1.0190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.2542"
                                 y3="2.5140"
                                 z3="0.7475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.3666"
                                 y3="-1.5805"
                                 z3="-1.0664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.7053"
                                 y3="-3.6639"
                                 z3="1.2832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.3443"
                                 y3="4.7495"
                                 z3="-1.2100">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.1116"
                                 y3="-1.2784"
                                 z3="0.5609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.1136"
                                 y3="0.0195"
                                 z3="1.4417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.3462"
                                 y3="-4.3913"
                                 z3="-0.3175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.0211"
                                 y3="-2.9011"
                                 z3="-1.3805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.2506"
                                 y3="6.2169"
                                 z3="0.4659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.7124"
                                 y3="4.7680"
                                 z3="1.5353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 18 N 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1685999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18N6/c1-4-7-13-10-16-11(14-8-5-2)18-12(17-10)15-9-6-3/h4-6,13-15H,1-3,7-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,13,14,15,10,11,12,7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,16.2,17.2,18.2/rA:36NNNN2N2N2C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1s4s5;s2s4s6;s3s5s6;s1;s2;s3;s10;s11;s12;s13;s14;s15;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 4.689411 0.000000 4.689362 4.689165 0.000000 2.344997 2.344843 4.092683 0.000000 2.345075 4.092756 2.344717 2.399651 0.000000 4.092976 2.344825 2.344772 2.399637 2.399611 0.000000 1.386938 3.556586 3.556417 1.354239 1.354158 2.706038 0.000000 3.538030 1.411599 3.537835 1.342787 2.681157 1.342875 2.265857 0.000000 3.538011 3.537832 1.411593 2.681090 1.342733 1.342824 2.265741 2.244251 0.000000 1.441551 6.016514 4.996226 3.698994 2.816600 5.039183 2.495061 4.760739 4.157773 0.000000 5.996953 1.429444 4.969756 3.680698 5.014077 2.790019 4.760463 2.495035 4.131342 7.254715 0.000000 5.997020 4.969989 1.429465 5.014217 3.680675 2.790187 4.760463 4.131559 2.495157 6.407389 4.831626 0.000000 2.388547 7.053339 6.490648 4.712206 4.278525 6.390923 3.722762 5.926151 5.609985 1.494922 8.381608 7.899370 0.000000 7.047163 2.378742 6.464562 4.705167 6.374067 4.255783 5.934545 3.732981 5.588207 8.392474 1.494896 6.282177 9.388078 0.000000 7.047089 6.464762 2.378761 6.374104 4.705023 4.255897 5.934402 5.588362 3.733036 7.208923 6.282191 1.494869 8.695457 7.705726 0.000000 3.456481 8.041450 7.335458 5.724826 5.217186 7.361712 4.744380 6.925554 6.539702 2.501565 9.364633 8.747095 1.337943 10.357650 9.458188 0.000000 8.035719 3.447029 7.302599 5.718331 7.342264 5.191070 6.933358 4.753281 6.513818 9.375050 2.501560 6.997448 10.358141 1.337963 8.359612 11.399611 0.000000 8.035979 7.303736 3.446977 7.342739 5.718116 5.191392 6.933423 6.514460 4.753289 8.167807 6.998513 2.501504 9.640951 8.360981 1.337850 10.288782 9.043618 0.000000 1.014288 4.733327 5.561666 2.481151 3.243578 4.632382 2.049088 3.810579 4.313006 2.136670 6.126237 6.805798 2.488689 6.999026 7.937230 3.503966 7.971065 8.922479 0.000000 4.730479 1.014100 5.560000 2.478260 4.629841 3.242074 3.821500 2.069292 4.311047 6.139771 2.136716 5.946419 6.997590 2.495217 7.438925 7.967859 3.511186 8.287989 4.555441 0.000000 4.730207 5.559911 1.014109 4.629584 2.477919 3.241947 3.821095 4.310933 2.069169 4.735320 5.946148 2.136766 6.213343 7.438694 2.495301 6.979839 8.286731 3.511003 5.686839 6.373141 0.000000 2.091435 6.292978 4.773065 4.070974 2.822493 5.098401 2.819103 4.990648 4.105713 1.096278 7.451595 6.180399 2.117752 8.653078 6.871625 3.189792 9.538436 7.918103 2.852168 6.506244 4.413593 0.000000 2.091097 6.280365 4.736488 4.061050 2.790799 5.072916 2.803071 4.973863 4.074183 1.096501 7.435216 6.144764 2.147071 8.640105 6.834963 2.635540 9.702098 7.663664 2.861707 6.500225 4.373084 1.772831 0.000000 6.271054 2.083956 4.742401 4.051737 5.069812 2.793190 4.989032 2.815059 4.075525 7.449628 1.096391 4.461150 8.641614 2.115476 5.857965 9.528026 3.186723 6.399986 6.490777 2.853390 5.726804 7.698007 7.469382 0.000000 6.257088 2.083789 4.703138 4.041502 5.042924 2.760448 4.971367 2.798628 4.042350 7.431622 1.096710 4.418319 8.626957 2.145054 5.813835 9.690015 2.632504 6.617289 6.483582 2.863188 5.689432 7.467722 7.653492 1.771551 0.000000 6.270618 4.741359 2.083886 5.069342 4.051688 2.792973 4.988698 4.075015 2.815114 6.798548 4.459767 1.096328 8.268250 5.856261 2.115468 9.232183 6.397250 3.186682 7.012142 5.725719 2.853558 6.493077 6.700106 4.264236 3.829658 0.000000 6.257509 4.704537 2.083645 5.043553 4.041348 2.760830 4.971588 4.043146 2.798579 6.793172 4.419648 1.096653 8.263501 5.815434 2.145082 9.043856 6.618031 2.632637 6.995081 5.690910 2.862918 6.731072 6.462345 3.832150 4.176643 1.771446 0.000000 2.754119 7.201207 7.048536 4.914949 4.800476 6.760142 4.092435 6.175383 6.090512 2.218866 8.562338 8.430511 1.087323 9.478126 9.286698 2.087756 10.356305 10.314814 2.587517 7.048421 6.835962 2.549648 3.108906 8.950383 8.769932 8.675313 8.839217 0.000000 7.203629 2.747163 7.029362 4.914566 6.751055 4.783774 6.189490 4.108264 6.075729 8.580784 2.219051 6.932682 9.485364 1.087427 8.366425 10.362567 2.087737 8.947927 7.058393 2.595982 7.976779 8.968977 8.790371 2.548063 3.107572 6.638467 6.368604 9.600028 0.000000 7.203201 7.028763 2.747277 6.750686 4.914485 4.783722 6.189126 6.075461 4.108381 7.227222 6.931846 2.219063 8.685515 8.365308 1.087441 9.483730 8.945237 2.087562 8.127641 7.976128 2.596384 6.735767 6.917911 6.639507 6.366171 2.548072 3.107601 9.226359 9.087115 0.000000 4.332034 8.859952 8.395908 6.561310 6.241317 8.337811 5.675430 7.814932 7.565771 3.484097 10.220252 9.808362 2.105954 11.136494 10.529825 1.084468 12.155794 11.370702 4.196593 8.696804 8.045970 4.090214 3.716488 10.430709 10.569070 10.264637 10.106202 2.405077 11.100345 10.534416 0.000000 3.769897 8.197216 7.130601 5.933910 5.181264 7.345501 4.891318 7.034957 6.454924 2.758535 9.457102 8.520101 2.117891 10.509362 9.143995 1.084344 11.617860 9.861497 3.984752 8.206913 6.716358 3.499248 2.434192 9.495726 9.812274 9.119737 8.759253 3.067340 10.488248 9.220883 1.859128 0.000000 8.861181 4.323714 8.364481 6.559754 8.322695 6.217254 7.826880 5.688019 7.542648 10.236610 3.484224 8.060324 11.143225 2.106075 9.416676 12.161633 1.084644 10.061678 8.707819 4.205539 9.347700 10.446466 10.586435 4.087069 3.713636 7.470783 7.640540 11.100700 2.404975 10.018283 12.870840 12.404715 0.000000 8.184653 3.760281 7.091998 5.922779 7.319988 5.151726 7.037847 4.895008 6.423849 9.460918 2.758668 6.698282 10.503840 2.117917 7.991931 11.612340 1.084233 8.733091 8.203268 3.990045 8.067421 9.499639 9.818050 3.496420 2.431155 5.962322 6.442626 10.476018 3.067326 8.489971 12.393732 11.852268 1.859127 0.000000 8.861241 8.365295 4.323590 8.322936 6.559422 6.217390 7.826753 7.543047 5.687915 8.864926 8.061052 3.484065 10.315945 9.417669 2.105946 10.918316 10.061165 1.084459 9.782950 9.348628 4.205362 8.549314 8.324787 7.473285 7.639393 4.086957 3.713594 11.007685 10.020696 2.404846 11.993304 10.455611 11.078374 9.706842 0.000000 8.185301 7.093971 3.760253 7.320890 5.922603 5.152237 7.038179 6.424930 4.895029 8.428368 6.700280 2.758663 9.891653 7.994529 2.117953 10.492686 8.734529 1.084453 9.017494 8.069597 3.989786 8.312091 7.878943 5.965766 6.442834 3.496455 2.431274 10.599176 8.493900 3.067362 11.576674 10.022739 9.708890 8.523326 1.859082 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3651343 0.2269251 0.1428556</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-13.97489 -9.99193 -9.99022 -9.98985 -9.92697 -9.92350 -9.92292 -9.90907 -9.90709 -9.90658 -9.89718 -9.89519 -9.89470 -0.95227 -0.87568 -0.87060 -0.83055 -0.79813 -0.79654 -0.71892 -0.71384 -0.71248 -0.64325 -0.63218 -0.61911 -0.58380 -0.56490 -0.53063 -0.52013 -0.51219 -0.49513 -0.49094 -0.45573 -0.44442 -0.43436 -0.42596 -0.42545 -0.41466 -0.41054 -0.40650 -0.39308 -0.37986 -0.37918 -0.37140 -0.35592 -0.35234 -0.34175 -0.31371 -0.31072 -0.30962 -0.30114 -0.29957 -0.29597 -0.24210 -0.24013 -0.23912 -0.20143 -0.20010 -0.19328 -0.19212 -0.18435</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.644753"
                                 y3="-2.141051"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a3"
                                 x3="-0.374354"
                                 y3="2.263407"
                                 z3="0.611731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="0.596124"
                                 y3="-1.680113"
                                 z3="-0.06962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.255348"
                                 y3="0.603002"
                                 z3="0.501845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
                                 id="a6"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                           <atom elementType="H"
                                 id="a22"
                                 x3="3.545797"
                                 y3="0.711774"
                                 z3="0.882262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.435724"
                                 y3="-0.631519"
                                 z3="1.662372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.197944"
                                 y3="-0.780847"
                                 z3="-0.430659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.403567"
                                 y3="-2.023379"
                                 z3="-1.701213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.387829"
                                 y3="2.013791"
                                 z3="0.220914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.055662"
                                 y3="3.210789"
                                 z3="1.5084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.624502"
                                 y3="0.028557"
                                 z3="-1.381802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.659464"
                                 y3="-2.614978"
                                 z3="1.352463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.450539"
                                 y3="3.708566"
                                 z3="-1.512585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.025736"
                                 y3="-0.529133"
                                 z3="-1.055695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.708785"
                                 y3="-0.887743"
                                 z3="0.749736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.528297"
                                 y3="-4.079579"
                                 z3="0.614565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.210671"
                                 y3="-3.608155"
                                 z3="-1.164537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.250599"
                                 y3="6.004773"
                                 z3="-0.991874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.536005"
                                 y3="5.513827"
                                 z3="0.787486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 18 N 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1685999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18N6/c1-4-7-13-10-16-11(14-8-5-2)18-12(17-10)15-9-6-3/h4-6,13-15H,1-3,7-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,13,14,15,10,11,12,7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,16.2,17.2,18.2/rA:36NNNN2N2N2C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1s4s5;s2s4s6;s3s5s6;s1;s2;s3;s10;s11;s12;s13;s14;s15;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 4.660491 0.000000 4.688480 4.719146 0.000000 2.331228 2.329699 4.117939 0.000000 2.360721 4.118646 2.329152 2.444129 0.000000 4.119360 2.361556 2.360586 2.444382 2.444230 0.000000 1.375328 3.557680 3.554063 1.375702 1.371716 2.744282 0.000000 3.556765 1.375511 3.574700 1.373303 2.743366 1.373705 2.309215 0.000000 3.576072 3.573404 1.375515 2.742705 1.375051 1.371097 2.307552 2.305891 0.000000 1.469984 6.032101 5.040386 3.726714 2.864274 5.114459 2.519509 4.827460 4.236945 0.000000 6.032965 1.469637 5.088519 3.725806 5.116135 2.867502 4.829532 2.521589 4.236184 7.345035 0.000000 6.056802 5.090225 1.469830 5.116872 3.725981 2.868220 4.827620 4.239469 2.521574 6.500132 5.030965 0.000000 2.476262 6.905748 6.027295 4.636971 3.949300 6.117346 3.569575 5.774210 5.272164 1.517390 8.239314 7.464857 0.000000 6.918203 2.474966 6.106260 4.643980 6.142440 3.977519 5.791482 3.584411 5.298375 8.255502 1.517171 5.965624 9.271864 0.000000 6.947788 6.113091 2.474539 6.145348 4.643299 3.982421 5.790512 5.305319 3.585629 7.260679 5.971739 1.517122 8.000293 7.045714 0.000000 3.587800 8.113058 7.313762 5.822569 5.243723 7.436179 4.816100 7.031194 6.589634 2.543690 9.486930 8.763995 1.356447 10.462070 9.288792 0.000000 8.121757 3.586145 7.389385 5.826261 7.455683 5.264956 7.044076 4.826323 6.609486 9.499102 2.543268 7.143705 10.455672 1.356367 8.123162 11.623238 0.000000 8.152021 7.396191 3.584020 7.457207 5.823229 5.268706 7.040556 6.615617 4.825909 8.338225 7.150880 2.542758 9.068775 8.123367 1.356390 10.311457 9.149602 0.000000 1.021090 4.670528 5.554914 2.436783 3.259462 4.639521 2.036141 3.799096 4.343161 2.166940 6.118032 6.861427 2.818535 6.919684 7.777565 3.706880 8.033260 9.022420 0.000000 4.669445 1.021187 5.579279 2.434359 4.637885 3.260152 3.799201 2.035248 4.340554 6.116718 2.165971 6.064189 6.911729 2.806417 7.082438 8.028562 3.696669 8.381886 4.455947 0.000000 4.706902 5.579109 1.021127 4.636818 2.433260 3.259063 3.794347 4.341361 2.035962 4.751477 6.062399 2.165551 5.685865 7.075365 2.803626 6.907023 8.374966 3.691300 5.662844 6.375125 0.000000 2.066292 6.084197 4.224730 3.915071 2.324373 4.751709 2.553776 4.769475 3.659494 1.105178 7.269716 5.694071 2.169935 8.229616 6.395465 3.247800 9.524326 7.397531 2.999089 6.348169 3.794936 0.000000 2.126298 6.630834 5.711506 4.340723 3.603562 5.801692 3.229570 5.474037 4.944051 1.108014 7.958872 7.162373 2.161899 8.717420 8.030904 2.662585 9.961472 9.056706 2.577441 6.654331 5.386616 1.790245 0.000000 6.087084 2.066101 4.280972 3.915863 4.755671 2.328844 4.773264 2.557306 3.660294 7.271462 1.105035 4.027156 8.215591 2.169854 4.958405 9.513944 3.247776 6.093365 6.351449 2.998347 5.289845 7.030628 7.916815 0.000000 6.622184 2.127776 5.736060 4.333296 5.784188 3.585403 5.463664 3.220550 4.921149 7.945957 1.108297 5.607382 8.685318 2.162135 6.325182 9.931986 2.662427 7.496844 6.649978 2.587051 6.704905 7.902473 8.643232 1.788987 0.000000 6.102299 4.283502 2.066186 4.757449 3.916885 2.330570 4.773302 3.664643 2.557056 6.779177 4.027795 1.105065 7.758646 4.954068 2.170587 9.089000 6.087505 3.249308 6.787654 5.292469 2.998027 6.110692 7.458977 2.981750 4.585307 0.000000 6.645242 5.734369 2.127990 5.782996 4.333185 3.582844 5.459957 4.921629 3.219381 7.013758 5.603843 1.108280 8.095391 6.314115 2.161790 9.348414 7.483709 2.661140 7.469355 6.703099 2.587591 6.165506 7.544874 4.582348 6.286095 1.789067 0.000000 2.785286 6.691162 5.827289 4.568282 3.902475 5.889863 3.592785 5.591544 5.096728 2.222851 7.964256 7.197492 1.099974 9.123624 7.573615 2.133541 10.272854 8.664377 3.140891 6.739925 5.536345 2.599303 3.120630 7.921519 8.292307 7.462080 7.943831 0.000000 6.715035 2.783991 5.927839 4.583266 5.935851 3.950959 5.622869 3.618384 5.146228 7.995565 2.222763 5.852587 9.141073 1.099979 7.093305 10.298421 2.133522 8.129678 6.755369 3.122860 6.849328 7.950105 8.340397 2.599339 3.120962 4.931832 6.044507 9.115293 0.000000 6.747495 5.938172 2.785565 5.942124 4.585223 3.959521 5.625901 5.156515 3.622455 7.095846 5.861535 2.223083 7.662520 7.097088 1.099950 8.960971 8.133993 2.133614 7.530464 6.860342 3.122319 6.299161 7.972752 4.937490 6.058473 2.599190 3.120946 7.103921 7.285263 0.000000 4.485512 8.835948 8.083311 6.605831 6.083177 8.212747 5.663077 7.797488 7.388072 3.543271 10.199653 9.506031 2.145637 11.239935 9.905929 1.095530 12.363697 10.913828 4.530746 8.723728 7.664162 4.171990 3.755867 10.245860 10.555559 9.834195 10.150536 2.486622 11.150044 9.487574 0.000000 3.912553 8.540380 7.753687 6.218024 5.658953 7.890488 5.210292 7.463267 7.032611 2.805772 9.935593 9.222104 2.144941 10.792684 9.861158 1.097808 11.966824 10.856348 3.981471 8.424219 7.323094 3.546902 2.462796 9.977376 10.466924 9.562790 9.705105 3.118861 10.528401 9.634247 1.867790 0.000000 8.850825 4.483676 8.172919 6.613175 8.243610 6.113983 7.817723 5.678044 7.420080 10.220802 3.542789 7.901684 11.243101 2.145408 8.948575 12.374931 1.095522 9.917121 8.732139 4.517050 9.145117 10.264888 10.595694 4.171891 3.755697 6.866343 8.124507 11.132906 2.486380 9.044782 13.152915 12.647224 0.000000 8.540028 3.911167 7.811551 6.215711 7.894306 5.665305 7.465428 5.212436 7.035415 9.935640 2.805638 7.525510 10.771768 2.145071 8.345091 11.950483 1.097791 9.379846 8.422749 3.977324 8.809079 9.976318 10.483545 3.547298 2.462754 6.441599 7.974752 10.488256 3.118963 8.233719 12.618315 12.374915 1.867707 0.000000 8.884135 8.182553 4.482149 8.246931 6.610748 6.119792 7.815656 7.428364 5.678793 9.015276 7.911922 3.542487 9.608699 8.952077 2.145536 10.828626 9.921102 1.095502 9.752173 9.155172 4.511965 8.070095 9.787355 6.874377 8.141482 4.173442 3.754427 9.117797 9.043281 2.486726 11.346647 11.437244 10.724650 10.059832 0.000000 8.567163 7.814965 3.907538 7.892885 6.210648 5.665797 7.458745 7.038419 5.209717 8.720449 7.529626 2.804451 9.574001 8.341410 2.144898 10.790990 9.375254 1.097807 9.456613 8.812261 3.970660 7.749646 9.334651 6.445538 7.984721 3.548691 2.460575 9.277222 8.225499 3.118899 11.460435 11.244895 10.050729 9.704369 1.867781 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3748706 0.2239762 0.1448066</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 202 202 202 203 203 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 8832 LenP2D= 27793.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 216 RedAO= T EigKep= 2.56D-03 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 202 202 202 203 203 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-795.128937918372</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.226770196220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097832277848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.457083036065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.230312839845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.463639425037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006556388971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.468830527723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005191102686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.470549443232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001718915509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.470581933820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032490588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.470584101726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002167906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.470716975373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000132873647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.470717111977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000136604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.470717149218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.470717272518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.470717274970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.470717275078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.470717275138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-795.470717275</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.925801954846e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.299159930670e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.487660178538e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=279904996.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161182 IEndB=      161182 NGot=   939524096 MDV=   664728149</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664728149 LenY=   664681052</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23436 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">9.40580852e-02 2.10413311e-02 -3.59891527e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x: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:integer" dictRef="x:elementType" size="36">7 7 7 7 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029263065 -0.005477095 0.000024882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045801445 0.019174796 -0.001869476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028756598 -0.041056526 -0.000261416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012761781 -0.020942531 0.000911101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022309417 0.010103241 -0.001843470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021712950 0.007620920 0.000496797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027489044 -0.004898758 -0.001947176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039407275 -0.041535244 0.006330032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014453606 0.055403220 -0.004485702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005870665 0.002993326 -0.000824392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013415293 -0.000300091 0.001014395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011296830 0.007474540 -0.000198716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001107113 0.000519007 -0.003727665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000136744 0.001377598 0.003687093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000997993 -0.001054426 -0.003791675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009771361 -0.000556686 0.006171614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008406306 -0.005995712 -0.005732796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003682212 0.009371644 0.006325563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000512694 -0.005130825 0.001640418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002494842 -0.004363491 -0.001042677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004515468 0.002382844 0.000816274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003157745 0.007121578 -0.005841711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000839575 0.005552088 0.003175701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001014161 0.008654661 0.005043274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003547718 0.004302011 -0.003921122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005737870 -0.006789871 -0.004821612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005028264 -0.001837234 0.004200444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001644708 -0.005651578 -0.007610088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003883625 -0.003256723 0.008117833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004564100 0.000816035 -0.008376755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007809720 -0.002675572 0.001455476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000451795 0.004774923 0.006686714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005642365 -0.006053675 -0.000933971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002392078 0.003260124 -0.007263823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001468746 0.008231385 0.001106565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003293701 -0.001557908 0.007290067</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.055403220</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012575407</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-795.492898481505</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.493065963605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000167482101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.493063500391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002463215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.493080946057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017445666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.493080230943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000715114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.493081451821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001220877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.493081515046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.493081537835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.493081539287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.493081539346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.493081539352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-795.493081539</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.916327319647e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.284556940638e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.480934916267e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=279904996.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161182 IEndB=      161182 NGot=   939524096 MDV=   664728149</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664728149 LenY=   664681052</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23436 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="216">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="216">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="216">-14.017386 -14.016296 -14.015252 -13.979493 -13.978185 -13.976947 -9.997403 -9.996381 -9.995275 -9.932701 -9.932037 -9.930437 -9.910017 -9.909340 -9.908123 -9.898592 -9.897934 -9.896773 -0.938257 -0.875612 -0.874631 -0.824928 -0.785905 -0.784978 -0.712330 -0.709398 -0.705767 -0.640507 -0.632273 -0.617775 -0.584129 -0.560916 -0.522011 -0.511163 -0.507700 -0.506844 -0.490393 -0.463601 -0.442251 -0.431655 -0.420383 -0.414161 -0.409964 -0.395069 -0.394183 -0.391633 -0.388279 -0.382270 -0.377950 -0.340292 -0.335688 -0.332697 -0.326520 -0.325713 -0.313569 -0.301107 -0.299866 -0.298178 -0.238965 -0.238068 -0.234921 -0.202424 -0.201268 -0.198706 -0.192784 -0.189118 -0.036284 -0.034417 -0.029955 -0.016805 -0.016293 0.081234 0.086718 0.092242 0.093217 0.103710 0.111089 0.111640 0.113866 0.120348 0.121201 0.125222 0.126804 0.130891 0.141969 0.148707 0.156355 0.159901 0.166236 0.168657 0.170856 0.173360 0.189358 0.192976 0.205366 0.208217 0.212144 0.222714 0.227420 0.248786 0.251818 0.256245 0.257035 0.272631 0.277629 0.282451 0.286580 0.292963 0.294183 0.305240 0.308900 0.311496 0.313684 0.317315 0.321917 0.325869 0.334967 0.339348 0.349732 0.350681 0.357662 0.361222 0.364330 0.380113 0.387656 0.392192 0.394071 0.402394 0.408611 0.417627 0.426581 0.434956 0.446649 0.451874 0.464095 0.484868 0.492517 0.514741 0.527730 0.536382 0.538729 0.545161 0.556108 0.564160 0.575288 0.580359 0.600550 0.639633 0.653238 0.659317 0.667925 0.702565 0.715009 0.719571 0.737561 0.748298 0.765702 0.780598 0.786246 0.806984 0.814296 0.836793 0.841665 0.871595 0.876551 0.885844 0.890666 0.912526 0.934083 0.937325 0.954756 0.979891 1.006627 1.022148 1.030505 1.050632 1.086683 1.093104 1.116287 1.127696 1.155101 1.163989 1.170782 1.178052 1.192713 1.204794 1.249077 1.279498 1.316438 1.325435 1.330185 1.334417 1.367039 1.408380 1.412651 1.474112 1.512600 1.543521 22.363097 22.391971 22.396487 22.429798 22.475906 22.482956 22.586259 22.596985 22.604724 22.680203 22.681150 22.682573 31.479922 31.494704 31.500797 31.531584 31.565676 31.585206</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="216">22.045520 22.045547 22.045592 22.045570 22.045629 22.045806 15.957534 15.957530 15.957522 15.958021 15.958014 15.958008 15.957108 15.957104 15.957120 15.957074 15.957071 15.957080 1.800835 1.906243 1.902849 1.889915 2.036743 2.082336 1.578592 1.605633 1.604824 1.635016 1.660418 1.619123 1.639644 1.711818 1.477491 1.472678 1.317194 1.317802 1.363764 1.387806 1.309802 1.509470 1.476807 1.454012 1.157928 1.137364 1.141516 1.337661 1.349727 1.424200 1.201352 1.293847 1.289870 1.302164 1.241072 1.241278 1.162614 1.702844 1.424544 1.332495 1.155853 1.144165 1.152255 1.881457 1.877857 1.756438 1.779752 1.804450 1.495114 1.480857 1.372780 1.864988 1.861247 1.331035 1.368398 1.309428 2.153236 1.358947 1.255789 1.040088 1.126308 1.138313 1.044025 1.127721 1.252536 1.333525 1.627257 1.374175 1.356545 1.407591 1.418651 1.355833 1.375771 1.380983 1.389288 1.622863 1.396559 1.850015 0.792988 0.760668 0.837465 1.476829 1.594477 2.049141 1.398890 1.508977 1.578427 1.581628 1.592686 1.451772 1.390737 1.357634 1.480000 1.406625 1.679646 1.550973 1.620779 1.879563 1.837616 1.824138 1.612031 1.780567 1.704715 1.639411 1.805740 1.729020 1.597786 1.590759 2.057544 2.051850 2.050083 2.074726 1.578677 1.781099 2.163890 1.868802 2.432119 2.701894 2.129949 3.308766 2.079970 2.439817 2.497662 2.631590 2.855237 3.575482 2.554196 2.830780 2.137058 2.089866 2.232014 2.275958 2.159854 2.226339 2.328841 2.339196 2.319026 2.555347 2.479078 2.635685 2.630764 2.703630 2.596527 2.773534 2.581592 3.006939 2.943021 2.948740 2.835990 2.723832 2.729902 2.727143 2.856513 2.887915 2.670371 2.709551 2.723660 2.699602 2.449421 2.636981 2.626199 2.642115 2.609135 2.712861 2.650730 2.641007 2.713410 2.803913 2.734398 2.748223 2.845819 2.983961 3.003124 2.970280 3.440602 3.625479 3.707195 3.786273 3.949566 4.087724 57.398786 57.397834 57.396797 57.392783 57.399028 57.398541 57.396981 57.397331 57.397982 57.392995 57.393574 57.393399 80.071030 80.072912 80.073844 80.076819 80.071279 80.070173</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.916327319647D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3065.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon May  8 13:05:11 2017</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="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">N N N N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.341942 -0.354448 -0.353070 -0.106771 -0.104877 -0.082490 0.031075 0.043667 0.051726 -0.389807 -0.387352 -0.386798 -0.125319 -0.125845 -0.125584 -0.557171 -0.559330 -0.559045 0.328438 0.326443 0.326294 0.233067 0.232649 0.229795 0.229180 0.230265 0.229775 0.237561 0.236811 0.236701 0.222174 0.231038 0.221148 0.230339 0.221341 0.230360</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-13.97695 -9.99740 -9.99638 -9.99527 -9.93270 -9.93204 -9.93044 -9.91002 -9.90934 -9.90812 -9.89859 -9.89793 -9.89677 -0.93826 -0.87561 -0.87463 -0.82493 -0.78590 -0.78498 -0.71233 -0.70940 -0.70577 -0.64051 -0.63227 -0.61777 -0.58413 -0.56092 -0.52201 -0.51116 -0.50770 -0.50684 -0.49039 -0.46360 -0.44225 -0.43165 -0.42038 -0.41416 -0.40996 -0.39507 -0.39418 -0.39163 -0.38828 -0.38227 -0.37795 -0.34029 -0.33569 -0.33270 -0.32652 -0.32571 -0.31357 -0.30111 -0.29987 -0.29818 -0.23897 -0.23807 -0.23492 -0.20242 -0.20127 -0.19871 -0.19278 -0.18912</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="216">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="216">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="216">1.15910 0.83122 0.82135 0.70768 0.95143 0.99032 1.18196 0.08366 0.16282 0.45015 1.15910 0.83122 0.82142 0.70758 0.95530 0.98676 1.18165 0.07945 0.16973 0.44856 1.15911 0.83121 0.82169 0.70720 0.97410 0.96760 1.18166 0.11322 0.12953 0.45477 1.15964 0.83046 0.87374 0.73006 0.90673 1.08874 0.96778 -0.04103 0.31358 0.32871 1.15962 0.83048 0.87241 0.72545 1.00053 0.99350 0.97676 0.14329 0.12182 0.34537 1.15960 0.83051 0.87174 0.71789 1.09290 0.91797 0.96675 0.29550 -0.00744 0.32761 1.17442 0.81429 0.78323 0.21924 0.87211 0.87958 0.78516 -0.00749 0.20806 0.19300 1.17441 0.81430 0.78418 0.21251 0.87895 0.87484 0.78403 0.07318 0.12688 0.18081 1.17441 0.81431 0.78528 0.20342 0.88540 0.86974 0.78407 0.17467 0.00923 0.18872 1.17427 0.81425 0.73239 0.67015 0.83886 0.91226 0.90561 0.08281 0.17534 0.12919 1.17427 0.81425 0.73249 0.66924 0.76582 0.96457 0.92608 0.05731 0.17181 0.15652 1.17427 0.81425 0.73262 0.66911 0.79905 0.93228 0.92509 0.10012 0.12994 0.15462 1.17452 0.81418 0.76509 0.43690 0.91493 0.74939 0.90010 -0.02135 0.22097 0.07966 1.17452 0.81418 0.76489 0.43724 0.84395 0.80802 0.91304 0.08428 0.11339 0.08298 1.17452 0.81418 0.76486 0.43731 0.76225 0.90318 0.89978 0.22358 -0.02622 0.08339 1.17446 0.81431 0.75511 0.58894 0.92489 0.76045 0.92201 0.12070 0.27919 0.24043 1.17446 0.81431 0.75528 0.58900 0.85638 0.82111 0.92961 0.18589 0.22663 0.22633 1.17446 0.81431 0.75539 0.58906 0.76586 0.91813 0.92294 0.26693 0.13514 0.23600 0.49108 0.19284 0.49094 0.19150 0.49114 0.19260 0.50295 0.23469 0.51295 0.27429 0.50342 0.23865 0.51287 0.27364 0.50334 0.23843 0.51284 0.27335 0.51358 0.24992 0.51354 0.24971 0.51355 0.24976 0.51260 0.26923 0.51229 0.27255 0.51256 0.26889 0.51224 0.27213 0.51254 0.26868 0.51222 0.27212</matrix>
                     </module>
                  </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="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">N N N N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.339696 -0.340783 -0.340077 -0.158408 -0.169233 -0.173025 0.078397 0.095912 0.110759 -0.435129 -0.432376 -0.431351 -0.034376 -0.036486 -0.036810 -0.580482 -0.578999 -0.578237 0.316080 0.317559 0.316262 0.262360 0.212762 0.257928 0.213496 0.258235 0.213814 0.236504 0.236752 0.236690 0.218169 0.215165 0.218552 0.215630 0.218784 0.215662</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.60801984e-02 6.82177886e-02 -2.55948280e-03</array>
                  </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">-0.1680 0.1734 -0.0065</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.2415</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.1887 -98.1564 -104.3485</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.2464 1.4248 1.7816</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.0425 2.0748 -4.1173 -0.2464 1.4248 1.7816</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">52.0213 21.5495 -16.7602 -29.0640 -43.6513 -1.7094 -0.6936 1.9358 -1.9004 -11.9313</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5945.3977 -3454.0176 -281.7646 -28.8620 -66.9568 -88.3068 -25.8635 -79.9497 -43.0263 -1571.5829 -990.6580 -603.8544 -17.0725 -23.2540 -5.1965</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">-795.4930815</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.358E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.967E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.5185425,1.5425443,-3.0610868,-0.1832282,1.0593083,1.3246064</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H18N6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0660802 0.0682178 -0.0025595</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="2.82308053"
                        y3="-1.15780978"
                        z3="0.38036511">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000077590 0.000004928 -0.000121826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000017836 -0.000043950 -0.000006467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000064686 0.000029679 -0.000060004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000240693 0.000102205 0.000002379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000004924 -0.000170175 -0.000092077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000240958 0.000149954 0.000021237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000015401 0.000208033 0.000063398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000230298 -0.000078091 0.000080225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000268744 -0.000189615 0.000062137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000029452 -0.000010543 -0.000034300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000100748 0.000058350 0.000014591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000056088 -0.000027617 -0.000067102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000087086 -0.000026188 0.000026230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000107869 0.000028975 -0.000005258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000018176 -0.000065507 0.000038939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000048607 -0.000042855 0.000018426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000021684 -0.000075715 -0.000036565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001954 0.000030846 0.000032618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003644 -0.000005120 0.000009737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000007220 0.000005806 -0.000015813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000005817 -0.000014410 0.000026315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000007056 -0.000007763 0.000016591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000021678 0.000027932 0.000060896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001014 0.000018924 -0.000035893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000014602 -0.000007971 -0.000003497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000019730 0.000003306 0.000024612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000004913 0.000005748 0.000004541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000016595 0.000006406 0.000006351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000021953 -0.000001518 -0.000009130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000004412 0.000014831 -0.000000496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000011255 0.000015479 0.000001665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000009650 0.000024965 0.000001281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000003232 0.000018917 0.000003204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000002420 0.000029263 0.000009041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000006890 -0.000011351 -0.000010608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000010828 -0.000006158 -0.000025377</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.64475314"
                        y3="-2.14105058"
                        z3="-0.5095092"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.37435434"
                        y3="2.26340731"
                        z3="0.61173093"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.59612438"
                        y3="-1.68011338"
                        z3="-0.0696205"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.25534772"
                        y3="0.60300226"
                        z3="0.50184459"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.08959041"
                        y3="0.0862918"
                        z3="0.04518756"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.52330576"
                        y3="-0.72209341"
                        z3="0.26962598"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.69088987"
                        y3="-1.21102198"
                        z3="-0.16713326"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.07122306"
                        y3="0.94249624"
                        z3="0.37647076"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.96616241"
                        y3="-0.29676509"
                        z3="0.71624963"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.07923546"
                        y3="-1.85640741"
                        z3="-0.65466991"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.72139903"
                        y3="2.84391027"
                        z3="0.51746542"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.00166068"
                        y3="-0.26999093"
                        z3="-0.39257825"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.9211888"
                        y3="-2.69653778"
                        z3="0.28719196"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.78156031"
                        y3="3.97049607"
                        z3="-0.49685469"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.31168837"
                        y3="-0.58008966"
                        z3="-0.22640269"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.93698643"
                        y3="-3.50457219"
                        z3="-0.10646694"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.20844001"
                        y3="5.22796628"
                        z3="-0.2205647"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.97561311"
                        y3="-2.14595"
                        z3="0.17315227"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.30190674"
                        y3="-3.09425839"
                        z3="-0.63863488"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.4198791"
                        y3="2.86314646"
                        z3="0.84021745"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.54579736"
                        y3="0.71177412"
                        z3="0.88226216"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.43572381"
                        y3="-0.63151882"
                        z3="1.66237207"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.19794383"
                        y3="-0.78084683"
                        z3="-0.4306589"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.40356731"
                        y3="-2.02337946"
                        z3="-1.70121264"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.38782914"
                        y3="2.01379138"
                        z3="0.22091415"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.05566178"
                        y3="3.21078908"
                        z3="1.50840039"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.62450177"
                        y3="0.02855692"
                        z3="-1.38180179"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.65946432"
                        y3="-2.61497814"
                        z3="1.35246286"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.45053907"
                        y3="3.70856553"
                        z3="-1.51258478"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.02573564"
                        y3="-0.52913276"
                        z3="-1.05569519"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.70878527"
                        y3="-0.88774314"
                        z3="0.74973598"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.52829721"
                        y3="-4.07957909"
                        z3="0.61456464"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.2106713"
                        y3="-3.60815477"
                        z3="-1.1645373"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.25059935"
                        y3="6.00477311"
                        z3="-0.99187393"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.53600501"
                        y3="5.51382679"
                        z3="0.78748565"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1685999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H18N6/c1-4-7-13-10-16-11(14-8-5-2)18-12(17-10)15-9-6-3/h4-6,13-15H,1-3,7-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,13,14,15,10,11,12,7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,16.2,17.2,18.2/rA:36NNNN2N2N2C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1s4s5;s2s4s6;s3s5s6;s1;s2;s3;s10;s11;s12;s13;s14;s15;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <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 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000035080</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H18N6)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="2.82308"
                        y3="-1.15781"
                        z3="0.38037"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.64475"
                        y3="-2.14105"
                        z3="-0.50951"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.37435"
                        y3="2.26341"
                        z3="0.61173"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.59612"
                        y3="-1.68011"
                        z3="-0.06962"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.25535"
                        y3="0.6030"
                        z3="0.50185"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.08959"
                        y3="0.08629"
                        z3="0.04519"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.52331"
                        y3="-0.72209"
                        z3="0.26963"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.69089"
                        y3="-1.21102"
                        z3="-0.16713"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.07122"
                        y3="0.9425"
                        z3="0.37647"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.96616"
                        y3="-0.29677"
                        z3="0.71625"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.07924"
                        y3="-1.85641"
                        z3="-0.65467"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.7214"
                        y3="2.84391"
                        z3="0.51747"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.00166"
                        y3="-0.26999"
                        z3="-0.39258"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.92119"
                        y3="-2.69654"
                        z3="0.28719"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.78156"
                        y3="3.9705"
                        z3="-0.49686"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.31169"
                        y3="-0.58009"
                        z3="-0.2264"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.93699"
                        y3="-3.50457"
                        z3="-0.10647"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.20844"
                        y3="5.22797"
                        z3="-0.22057"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.97561"
                        y3="-2.14595"
                        z3="0.17315"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.30191"
                        y3="-3.09426"
                        z3="-0.63864"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.41988"
                        y3="2.86315"
                        z3="0.84022"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.5458"
                        y3="0.71177"
                        z3="0.88226"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.43572"
                        y3="-0.63152"
                        z3="1.66237"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.19794"
                        y3="-0.78085"
                        z3="-0.43066"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.40357"
                        y3="-2.02338"
                        z3="-1.70121"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.38783"
                        y3="2.01379"
                        z3="0.22091"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.05566"
                        y3="3.21079"
                        z3="1.5084"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.6245"
                        y3="0.02856"
                        z3="-1.3818"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.65946"
                        y3="-2.61498"
                        z3="1.35246"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.45054"
                        y3="3.70857"
                        z3="-1.51259"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.02574"
                        y3="-0.52913"
                        z3="-1.0557"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.70879"
                        y3="-0.88774"
                        z3="0.74974"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.5283"
                        y3="-4.07958"
                        z3="0.61457"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.21067"
                        y3="-3.60816"
                        z3="-1.16454"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.2506"
                        y3="6.00477"
                        z3="-0.99187"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.53601"
                        y3="5.51383"
                        z3="0.78749"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
               </bondArray>
               <formula concise="C 12 H 18 N 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1685999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H18N6/c1-4-7-13-10-16-11(14-8-5-2)18-12(17-10)15-9-6-3/h4-6,13-15H,1-3,7-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,13,14,15,10,11,12,7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,16.2,17.2,18.2/rA:36NNNN2N2N2C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1s4s5;s2s4s6;s3s5s6;s1;s2;s3;s10;s11;s12;s13;s14;s15;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15533.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000035080-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//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">000035080</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            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 cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <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">0.000250 0.000070 0.083826 0.028780</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.130198e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </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">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1216.4962515204</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">504</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">66</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">66</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="2.823081"
                                 y3="-1.15781"
                                 z3="0.380365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.644753"
                                 y3="-2.141051"
                                 z3="-0.509509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.374354"
                                 y3="2.263407"
                                 z3="0.611731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.596124"
                                 y3="-1.680113"
                                 z3="-0.06962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.255348"
                                 y3="0.603002"
                                 z3="0.501845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.08959"
                                 y3="0.086292"
                                 z3="0.045188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.523306"
                                 y3="-0.722093"
                                 z3="0.269626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.69089"
                                 y3="-1.211022"
                                 z3="-0.167133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.071223"
                                 y3="0.942496"
                                 z3="0.376471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.966162"
                                 y3="-0.296765"
                                 z3="0.71625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.079235"
                                 y3="-1.856407"
                                 z3="-0.65467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.721399"
                                 y3="2.84391"
                                 z3="0.517465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.001661"
                                 y3="-0.269991"
                                 z3="-0.392578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.921189"
                                 y3="-2.696538"
                                 z3="0.287192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.78156"
                                 y3="3.970496"
                                 z3="-0.496855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.311688"
                                 y3="-0.58009"
                                 z3="-0.226403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.936986"
                                 y3="-3.504572"
                                 z3="-0.106467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.20844"
                                 y3="5.227966"
                                 z3="-0.220565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.975613"
                                 y3="-2.14595"
                                 z3="0.173152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.301907"
                                 y3="-3.094258"
                                 z3="-0.638635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.419879"
                                 y3="2.863146"
                                 z3="0.840217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.545797"
                                 y3="0.711774"
                                 z3="0.882262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.435724"
                                 y3="-0.631519"
                                 z3="1.662372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.197944"
                                 y3="-0.780847"
                                 z3="-0.430659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.403567"
                                 y3="-2.023379"
                                 z3="-1.701213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.387829"
                                 y3="2.013791"
                                 z3="0.220914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.055662"
                                 y3="3.210789"
                                 z3="1.5084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.624502"
                                 y3="0.028557"
                                 z3="-1.381802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.659464"
                                 y3="-2.614978"
                                 z3="1.352463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.450539"
                                 y3="3.708566"
                                 z3="-1.512585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.025736"
                                 y3="-0.529133"
                                 z3="-1.055695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.708785"
                                 y3="-0.887743"
                                 z3="0.749736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.528297"
                                 y3="-4.079579"
                                 z3="0.614565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.210671"
                                 y3="-3.608155"
                                 z3="-1.164537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.250599"
                                 y3="6.004773"
                                 z3="-0.991874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.536005"
                                 y3="5.513827"
                                 z3="0.787486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 18 N 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1685999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18N6/c1-4-7-13-10-16-11(14-8-5-2)18-12(17-10)15-9-6-3/h4-6,13-15H,1-3,7-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,13,14,15,10,11,12,7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,16.2,17.2,18.2/rA:36NNNN2N2N2C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1s4s5;s2s4s6;s3s5s6;s1;s2;s3;s10;s11;s12;s13;s14;s15;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 4.660491 0.000000 4.688480 4.719146 0.000000 2.331228 2.329699 4.117938 0.000000 2.360721 4.118647 2.329152 2.444128 0.000000 4.119360 2.361557 2.360585 2.444381 2.444230 0.000000 1.375328 3.557681 3.554062 1.375702 1.371716 2.744282 0.000000 3.556765 1.375511 3.574700 1.373303 2.743366 1.373705 2.309215 0.000000 3.576073 3.573404 1.375515 2.742704 1.375051 1.371096 2.307552 2.305891 0.000000 1.469983 6.032101 5.040385 3.726714 2.864274 5.114458 2.519508 4.827459 4.236944 0.000000 6.032965 1.469637 5.088518 3.725806 5.116134 2.867502 4.829532 2.521588 4.236183 7.345034 0.000000 6.056803 5.090225 1.469830 5.116871 3.725981 2.868220 4.827620 4.239469 2.521574 6.500131 5.030964 0.000000 2.476262 6.905748 6.027295 4.636971 3.949300 6.117345 3.569575 5.774210 5.272164 1.517391 8.239314 7.464857 0.000000 6.918204 2.474966 6.106261 4.643980 6.142441 3.977520 5.791482 3.584411 5.298375 8.255502 1.517172 5.965624 9.271864 0.000000 6.947788 6.113091 2.474539 6.145347 4.643299 3.982421 5.790512 5.305319 3.585629 7.260678 5.971739 1.517122 8.000293 7.045714 0.000000 3.587800 8.113057 7.313761 5.822568 5.243723 7.436178 4.816099 7.031194 6.589634 2.543690 9.486930 8.763995 1.356446 10.462070 9.288791 0.000000 8.121757 3.586144 7.389384 5.826261 7.455683 5.264956 7.044076 4.826322 6.609485 9.499102 2.543268 7.143705 10.455672 1.356366 8.123162 11.623237 0.000000 8.152022 7.396191 3.584020 7.457206 5.823229 5.268706 7.040555 6.615616 4.825909 8.338224 7.150879 2.542758 9.068775 8.123367 1.356390 10.311456 9.149601 0.000000 1.021090 4.670528 5.554913 2.436783 3.259461 4.639521 2.036141 3.799096 4.343161 2.166940 6.118031 6.861427 2.818536 6.919684 7.777565 3.706880 8.033260 9.022420 0.000000 4.669445 1.021186 5.579278 2.434359 4.637885 3.260152 3.799202 2.035248 4.340554 6.116717 2.165970 6.064188 6.911729 2.806417 7.082437 8.028562 3.696669 8.381885 4.455947 0.000000 4.706902 5.579109 1.021126 4.636817 2.433260 3.259062 3.794346 4.341360 2.035961 4.751476 6.062398 2.165551 5.685865 7.075365 2.803626 6.907023 8.374965 3.691300 5.662843 6.375125 0.000000 2.066292 6.084196 4.224729 3.915070 2.324372 4.751708 2.553775 4.769475 3.659493 1.105178 7.269715 5.694070 2.169935 8.229616 6.395464 3.247800 9.524325 7.397531 2.999089 6.348168 3.794935 0.000000 2.126298 6.630834 5.711505 4.340723 3.603562 5.801692 3.229570 5.474037 4.944051 1.108014 7.958872 7.162373 2.161899 8.717420 8.030904 2.662585 9.961472 9.056706 2.577441 6.654331 5.386616 1.790245 0.000000 6.087085 2.066101 4.280972 3.915863 4.755671 2.328845 4.773264 2.557306 3.660294 7.271461 1.105035 4.027156 8.215592 2.169854 4.958406 9.513944 3.247775 6.093365 6.351449 2.998346 5.289844 7.030627 7.916815 0.000000 6.622184 2.127776 5.736059 4.333296 5.784188 3.585403 5.463664 3.220550 4.921148 7.945957 1.108297 5.607381 8.685318 2.162136 6.325182 9.931985 2.662428 7.496843 6.649978 2.587050 6.704904 7.902472 8.643232 1.788987 0.000000 6.102300 4.283502 2.066187 4.757448 3.916885 2.330570 4.773302 3.664642 2.557056 6.779176 4.027794 1.105065 7.758646 4.954068 2.170587 9.088999 6.087504 3.249308 6.787653 5.292468 2.998027 6.110691 7.458977 2.981750 4.585307 0.000000 6.645243 5.734370 2.127991 5.782996 4.333185 3.582843 5.459957 4.921628 3.219381 7.013758 5.603842 1.108280 8.095391 6.314115 2.161790 9.348414 7.483709 2.661140 7.469355 6.703098 2.587591 6.165506 7.544874 4.582348 6.286094 1.789067 0.000000 2.785286 6.691162 5.827288 4.568282 3.902475 5.889863 3.592785 5.591544 5.096729 2.222851 7.964256 7.197492 1.099975 9.123624 7.573615 2.133540 10.272854 8.664377 3.140891 6.739925 5.536345 2.599303 3.120630 7.921519 8.292307 7.462080 7.943832 0.000000 6.715036 2.783991 5.927839 4.583265 5.935851 3.950959 5.622869 3.618383 5.146227 7.995564 2.222764 5.852587 9.141073 1.099979 7.093304 10.298420 2.133522 8.129678 6.755369 3.122860 6.849327 7.950104 8.340397 2.599339 3.120963 4.931831 6.044506 9.115293 0.000000 6.747496 5.938173 2.785566 5.942124 4.585224 3.959521 5.625902 5.156516 3.622456 7.095846 5.861535 2.223083 7.662520 7.097089 1.099950 8.960971 8.133993 2.133613 7.530464 6.860342 3.122319 6.299161 7.972752 4.937491 6.058473 2.599191 3.120946 7.103921 7.285263 0.000000 4.485511 8.835948 8.083311 6.605831 6.083177 8.212747 5.663077 7.797489 7.388073 3.543272 10.199653 9.506031 2.145637 11.239936 9.905929 1.095530 12.363696 10.913828 4.530746 8.723729 7.664162 4.171990 3.755867 10.245861 10.555559 9.834195 10.150536 2.486622 11.150044 9.487575 0.000000 3.912552 8.540379 7.753686 6.218024 5.658953 7.890487 5.210292 7.463267 7.032610 2.805772 9.935593 9.222103 2.144941 10.792684 9.861158 1.097809 11.966823 10.856348 3.981470 8.424219 7.323093 3.546902 2.462795 9.977376 10.466923 9.562789 9.705105 3.118861 10.528400 9.634247 1.867790 0.000000 8.850825 4.483676 8.172919 6.613175 8.243610 6.113983 7.817723 5.678043 7.420080 10.220801 3.542789 7.901683 11.243101 2.145407 8.948575 12.374930 1.095522 9.917121 8.732139 4.517050 9.145116 10.264887 10.595694 4.171891 3.755698 6.866342 8.124506 11.132906 2.486380 9.044782 13.152915 12.647224 0.000000 8.540028 3.911167 7.811551 6.215711 7.894306 5.665305 7.465429 5.212435 7.035414 9.935639 2.805638 7.525509 10.771768 2.145070 8.345092 11.950482 1.097791 9.379846 8.422749 3.977323 8.809079 9.976317 10.483545 3.547297 2.462755 6.441598 7.974752 10.488256 3.118963 8.233719 12.618315 12.374915 1.867707 0.000000 8.884136 8.182553 4.482149 8.246930 6.610748 6.119792 7.815655 7.428364 5.678794 9.015275 7.911921 3.542487 9.608699 8.952078 2.145536 10.828625 9.921102 1.095502 9.752172 9.155171 4.511965 8.070095 9.787355 6.874377 8.141482 4.173443 3.754426 9.117797 9.043281 2.486725 11.346647 11.437244 10.724649 10.059832 0.000000 8.567164 7.814965 3.907538 7.892885 6.210648 5.665797 7.458745 7.038419 5.209717 8.720449 7.529626 2.804452 9.574002 8.341410 2.144899 10.790990 9.375254 1.097808 9.456613 8.812261 3.970660 7.749646 9.334651 6.445538 7.984720 3.548692 2.460575 9.277223 8.225499 3.118899 11.460435 11.244895 10.050729 9.704370 1.867781 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H18N6</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-2.797643"
                                 y3="-1.267751"
                                 z3="-0.284638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.729632"
                                 y3="-2.090209"
                                 z3="0.455311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.252919"
                                 y3="2.284891"
                                 z3="-0.518424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.539588"
                                 y3="-1.710032"
                                 z3="0.089799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.305477"
                                 y3="0.557601"
                                 z3="-0.405192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.070385"
                                 y3="0.12553"
                                 z3="-0.027232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.513609"
                                 y3="-0.782488"
                                 z3="-0.199167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.729988"
                                 y3="-1.191631"
                                 z3="0.163252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.009577"
                                 y3="0.947482"
                                 z3="-0.308275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.98334"
                                 y3="-0.445909"
                                 z3="-0.566683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.155223"
                                 y3="-1.751219"
                                 z3="0.567609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.57792"
                                 y3="2.917093"
                                 z3="-0.447072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.986666"
                                 y3="-0.487916"
                                 z3="0.570879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.002465"
                                 y3="-2.533541"
                                 z3="-0.418273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.622376"
                                 y3="4.020383"
                                 z3="0.593331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.287543"
                                 y3="-0.846779"
                                 z3="0.433471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.060586"
                                 y3="-3.308987"
                                 z3="-0.073609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.990662"
                                 y3="5.30043"
                                 z3="0.33713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.904637"
                                 y3="-2.265977"
                                 z3="-0.0983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.42891"
                                 y3="-3.059373"
                                 z3="0.569801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.570842"
                                 y3="2.857271"
                                 z3="-0.709468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.608461"
                                 y3="0.582558"
                                 z3="-0.718795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.466287"
                                 y3="-0.776496"
                                 z3="-1.507519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.224467"
                                 y3="-0.666637"
                                 z3="0.367636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.516005"
                                 y3="-1.930112"
                                 z3="1.600157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.285176"
                                 y3="2.107765"
                                 z3="-0.190275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.868573"
                                 y3="3.321034"
                                 z3="-1.437342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.593324"
                                 y3="-0.198282"
                                 z3="1.556444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.707077"
                                 y3="-2.436974"
                                 z3="-1.473439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.331494"
                                 y3="3.720807"
                                 z3="1.610941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.978835"
                                 y3="-0.844848"
                                 z3="1.283353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.700059"
                                 y3="-1.146631"
                                 z3="-0.538693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.653295"
                                 y3="-3.841974"
                                 z3="-0.825135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.36859"
                                 y3="-3.426894"
                                 z3="0.973471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.024065"
                                 y3="6.059465"
                                 z3="1.126354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.27736"
                                 y3="5.623585"
                                 z3="-0.672106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 18 N 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1685999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18N6/c1-4-7-13-10-16-11(14-8-5-2)18-12(17-10)15-9-6-3/h4-6,13-15H,1-3,7-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,13,14,15,10,11,12,7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,16.2,17.2,18.2/rA:36NNNN2N2N2C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1s4s5;s2s4s6;s3s5s6;s1;s2;s3;s10;s11;s12;s13;s14;s15;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3748706 0.2239762 0.1448066</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 8832 LenP2D= 27793.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 216 RedAO= T EigKep= 2.56D-03 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 202 202 202 203 203 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-795.174510717011</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.260181713522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085670996511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.473692002596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.213510289074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.479115510352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005423507756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.491143757718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012028247366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.493060775478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001917017760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.493095045574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034270096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.493099908743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004863169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.493033027910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000066880833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.493033301705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000273796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.493033255618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000046088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.493033429726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000174108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.493033436472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.493033436728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.493033436818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.493033436813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-795.493033437</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.916330102042e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.284557592556e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.480935297394e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=279905356.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161542 IEndB=      161542 NGot=   939524096 MDV=   664727789</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664727789 LenY=   664680692</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23436 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523516 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=279754479.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 9.90D-15 1.00D-09 XBig12= 4.29D+02 8.24D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 9.90D-15 1.00D-09 XBig12= 1.02D+02 2.17D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 9.90D-15 1.00D-09 XBig12= 2.74D-01 3.87D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 9.90D-15 1.00D-09 XBig12= 1.35D-04 1.30D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">64 vectors produced by pass 4 Test12= 9.90D-15 1.00D-09 XBig12= 2.04D-08 1.25D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 9.90D-15 1.00D-09 XBig12= 2.01D-12 9.07D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.90D-15 1.00D-09 XBig12= 4.26D-16 1.54D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 506 with 111 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 197.52 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">266.115 1.699 215.175 6.517 -7.763 111.268</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">409.859 5.484 366.267 23.250 -29.411 179.603</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2113.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon May  8 13:14:09 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-14.01738 -14.01629 -14.01525 -13.97948 -13.97817 -13.97694 -9.99739 -9.99638 -9.99527 -9.93270 -9.93204 -9.93043 -9.91002 -9.90934 -9.90811 -9.89859 -9.89793 -9.89677 -0.93825 -0.87561 -0.87463 -0.82492 -0.78590 -0.78498 -0.71233 -0.70940 -0.70576 -0.64050 -0.63227 -0.61777 -0.58413 -0.56092 -0.52201 -0.51116 -0.50770 -0.50684 -0.49039 -0.46360 -0.44225 -0.43165 -0.42038 -0.41416 -0.40996 -0.39507 -0.39418 -0.39163 -0.38828 -0.38227 -0.37795 -0.34029 -0.33569 -0.33269 -0.32652 -0.32571 -0.31357 -0.30110 -0.29986 -0.29817 -0.23896 -0.23807 -0.23492 -0.20242 -0.20126 -0.19870 -0.19278 -0.18912</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="150">-0.03628 -0.03441 -0.02995 -0.01680 -0.01629 0.08124 0.08672 0.09224 0.09322 0.10371 0.11109 0.11164 0.11387 0.12035 0.12120 0.12522 0.12680 0.13089 0.14197 0.14871 0.15636 0.15990 0.16624 0.16866 0.17086 0.17336 0.18936 0.19298 0.20540 0.20822 0.21215 0.22271 0.22742 0.24879 0.25182 0.25628 0.25703 0.27263 0.27764 0.28247 0.28659 0.29296 0.29418 0.30525 0.30890 0.31150 0.31368 0.31733 0.32192 0.32588 0.33497 0.33935 0.34973 0.35068 0.35767 0.36123 0.36433 0.38011 0.38766 0.39219 0.39408 0.40241 0.40862 0.41762 0.42659 0.43495 0.44668 0.45189 0.46408 0.48488 0.49252 0.51475 0.52774 0.53639 0.53874 0.54516 0.55611 0.56416 0.57529 0.58036 0.60056 0.63964 0.65323 0.65932 0.66793 0.70258 0.71503 0.71956 0.73755 0.74831 0.76571 0.78062 0.78625 0.80699 0.81429 0.83680 0.84166 0.87160 0.87656 0.88585 0.89067 0.91253 0.93408 0.93732 0.95475 0.97989 1.00663 1.02214 1.03051 1.05063 1.08667 1.09310 1.11630 1.12768 1.15510 1.16398 1.17079 1.17806 1.19271 1.20481 1.24907 1.27949 1.31644 1.32544 1.33018 1.33441 1.36705 1.40838 1.41265 1.47412 1.51261 1.54350 22.36310 22.39198 22.39649 22.42981 22.47592 22.48296 22.58626 22.59699 22.60473 22.68020 22.68116 22.68258 31.47993 31.49471 31.50080 31.53159 31.56568 31.58521</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <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="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">N N N N N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.339658 -0.340762 -0.340058 -0.158428 -0.169236 -0.173019 0.078304 0.095928 0.110813 -0.435145 -0.432427 -0.431346 -0.034321 -0.036468 -0.036812 -0.580503 -0.578942 -0.578258 0.316081 0.317553 0.316258 0.262340 0.212756 0.257942 0.213503 0.258233 0.213816 0.236498 0.236737 0.236687 0.218170 0.215160 0.218541 0.215604 0.218786 0.215672</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">N N N N N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.023577 -0.023208 -0.023799 -0.158428 -0.169236 -0.173019 0.078304 0.095928 0.110813 0.039951 0.039017 0.040703 0.202177 0.200270 0.199875 -0.147173 -0.144797 -0.143800</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">6.33490856e-02 7.07869733e-02 2.60558034e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.66114585e+02 1.69899948e+00 2.15174710e+02 6.51668030e+00 -7.76295378e+00 1.11268297e+02</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">-6.3434 -3.8946 -0.0006 -0.0005 0.0005 5.5491 22.4766 27.3925 31.2577</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">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>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="102">22.4631 27.3717 31.2168 40.4234 52.2700 66.1893 84.7947 91.8075 106.7486 147.8747 164.9935 177.3874 188.0768 191.9957 234.4030 275.1140 332.6503 336.5190 343.0962 362.3849 397.8766 474.8623 494.1386 529.0331 578.5055 588.7733 599.2465 606.3090 621.3382 647.7735 656.6303 684.0588 699.8568 704.5900 708.6884 787.7548 890.6495 893.2665 896.8069 910.5890 939.9874 943.6230 948.3596 951.3391 953.2891 967.2294 991.3203 1006.3860 1009.6683 1011.9733 1049.0391 1095.0684 1117.3548 1121.7918 1144.5424 1151.1519 1154.5025 1235.0852 1243.1586 1246.2907 1265.0812 1279.8283 1280.2682 1280.4907 1300.5763 1325.5524 1329.3606 1341.3414 1380.6718 1415.8768 1426.5714 1426.8420 1427.9096 1459.8783 1464.3498 1466.4729 1478.1552 1517.8340 1521.5298 1540.0887 1599.5928 1656.0552 1656.5924 1657.0675 2977.9451 2978.6162 2980.4234 3051.4257 3051.8641 3052.4840 3085.3804 3085.5757 3085.8484 3104.8064 3104.9365 3105.5976 3196.5982 3196.7760 3197.0352 3563.5564 3564.1972 3565.2907</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">3.9683 3.7237 3.7459 4.1399 4.0374 3.4104 2.2042 2.2562 2.2478 3.1659 3.3941 6.8204 5.4438 5.3633 3.8635 4.4227 2.9119 2.5516 2.6032 3.1840 2.5502 1.8301 2.0112 2.8484 3.3889 1.2531 1.1268 1.1550 2.4042 2.0622 1.8285 2.5750 7.6278 6.4474 4.6186 12.0390 1.6943 5.3617 1.4593 1.7963 2.0179 2.1060 1.3581 1.6017 1.4905 1.8614 1.8875 1.1356 1.1894 1.3813 3.2661 3.9222 2.2424 2.6303 2.1267 2.5380 2.6514 1.6615 1.3082 1.3286 2.6505 1.2563 1.2432 1.2412 1.6602 1.2901 1.2975 1.3833 2.0169 1.6903 1.1986 1.1994 1.2566 1.4155 1.1009 1.0997 1.9274 2.7748 4.7458 3.4615 6.1086 4.5914 4.5902 4.5906 1.0634 1.0637 1.0629 1.0969 1.0977 1.0965 1.0602 1.0602 1.0602 1.0947 1.0948 1.0948 1.1141 1.1141 1.1141 1.0767 1.0767 1.0769</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0012 0.0016 0.0022 0.0040 0.0065 0.0088 0.0093 0.0112 0.0151 0.0408 0.0544 0.1264 0.1135 0.1165 0.1251 0.1972 0.1898 0.1702 0.1805 0.2464 0.2379 0.2431 0.2893 0.4697 0.6682 0.2559 0.2384 0.2502 0.5469 0.5098 0.4645 0.7099 2.2012 1.8858 1.3667 4.4017 0.7919 2.5207 0.6915 0.8775 1.0505 1.1048 0.7197 0.8541 0.7980 1.0260 1.0928 0.6776 0.7144 0.8335 2.1177 2.7711 1.6495 1.9502 1.6414 1.9816 2.0822 1.4933 1.1912 1.2159 2.4993 1.2124 1.2006 1.1991 1.6545 1.3355 1.3509 1.4664 2.2653 1.9965 1.4372 1.4386 1.5096 1.7774 1.3909 1.3934 2.4812 3.7664 6.4732 4.8374 9.2090 7.4190 7.4219 7.4267 5.5564 5.5604 5.5628 6.0179 6.0237 6.0193 5.9461 5.9473 5.9481 6.2177 6.2183 6.2211 6.7071 6.7078 6.7091 8.0558 8.0588 8.0649</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">0.2978 0.0226 0.0435 0.0517 0.3372 2.4399 0.0774 0.6913 0.4433 0.0987 0.9083 4.9228 1.1665 0.0244 3.2116 0.1497 2.5390 1.4301 3.0127 8.4148 0.7715 5.5418 14.4890 9.8130 10.4478 9.6883 131.9967 182.2232 29.5688 24.7375 13.2433 18.1253 1.8228 5.1131 3.5984 41.8035 16.6259 0.5650 27.9404 1.0327 7.0193 26.7521 76.1610 50.7389 99.6359 9.0099 18.0229 2.8337 45.5098 10.2935 2.8673 5.3083 16.9516 16.5925 13.4461 13.5761 29.2427 57.1861 139.6863 17.1355 62.4217 0.4551 2.3573 1.3080 17.5481 61.3741 53.6758 11.4429 47.4847 274.6463 39.0236 12.1964 2.5377 42.8253 37.3959 68.2525 43.8693 170.4852 1352.1368 1658.7108 21.4326 31.8891 28.9979 6.0895 65.6317 81.7783 51.7587 9.1053 7.5650 5.9328 14.8560 13.9116 14.3659 8.8826 9.0488 10.6368 23.2534 24.7498 31.7821 74.1195 46.1519 40.8052</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">7 7 7 7 7 7 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</array>
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                  <table id="l716.forcematrix"/>
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               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="36">7 7 7 7 7 7 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</array>
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                     </list>
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                             dataType="xsd:double"
                             dictRef="cc:molmass">246.15929</scalar>
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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 -6.2E-4 1.0E-5 6.2E-4 1.0 3.3E-4 -1.0E-5 -3.3E-4 1.0</matrix>
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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               </property>
               <property dictRef="cc:zeropoint">
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                             units="nonsi:hartree">0.294740</scalar>
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                             dictRef="cc:zpe.thermalcorrener"
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                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.314941</scalar>
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                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.243576</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-795.198293</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-795.179037</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-795.178093</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-795.249458</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">70.089</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">150.201</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.403</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">34.535</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">195.258</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.vob">73.263</scalar>
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                        <list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.977</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.730</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.970</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.264</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.601</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.960</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.777</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.602</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.955</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.606</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.944</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.327</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.617</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.905</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.623</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.885</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.628</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.870</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.856</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.634</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.851</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.878703</scalar>
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                  </module>
               </property>
               <property>
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                             dataType="xsd:string"
                             dictRef="g:irspectrum">000035080</scalar>
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               </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">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1610 0.1799 0.0066</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.2415</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.1335 -98.0590 -104.5086</array>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.67" size="3">-0.000011320 0.000016194 -0.000002315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.68" size="3">0.000005311 0.000024504 0.000005593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.69" size="3">0.000013796 0.000035124 0.000008970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.70" size="3">0.000005375 -0.000014272 -0.000009308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.71" size="3">-0.000006463 -0.000008166 -0.000027767</array>
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                        id="a2"
                        x3="-1.644753"
                        y3="-2.141051"
                        z3="-0.509509"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.374354"
                        y3="2.263407"
                        z3="0.611731"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.596124"
                        y3="-1.680113"
                        z3="-0.06962"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.255348"
                        y3="0.603002"
                        z3="0.501845"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.08959"
                        y3="0.086292"
                        z3="0.045188"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.523306"
                        y3="-0.722093"
                        z3="0.269626"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.69089"
                        y3="-1.211022"
                        z3="-0.167133"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.071223"
                        y3="0.942496"
                        z3="0.376471"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.966162"
                        y3="-0.296765"
                        z3="0.71625"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.079235"
                        y3="-1.856407"
                        z3="-0.65467"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.721399"
                        y3="2.84391"
                        z3="0.517465"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.001661"
                        y3="-0.269991"
                        z3="-0.392578"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.921189"
                        y3="-2.696538"
                        z3="0.287192"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.78156"
                        y3="3.970496"
                        z3="-0.496855"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.311688"
                        y3="-0.58009"
                        z3="-0.226403"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.936986"
                        y3="-3.504572"
                        z3="-0.106467"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.20844"
                        y3="5.227966"
                        z3="-0.220565"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.975613"
                        y3="-2.14595"
                        z3="0.173152"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.301907"
                        y3="-3.094258"
                        z3="-0.638635"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.419879"
                        y3="2.863146"
                        z3="0.840217"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.545797"
                        y3="0.711774"
                        z3="0.882262"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.435724"
                        y3="-0.631519"
                        z3="1.662372"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.197944"
                        y3="-0.780847"
                        z3="-0.430659"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.403567"
                        y3="-2.023379"
                        z3="-1.701213"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.387829"
                        y3="2.013791"
                        z3="0.220914"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.055662"
                        y3="3.210789"
                        z3="1.5084"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.624502"
                        y3="0.028557"
                        z3="-1.381802"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.659464"
                        y3="-2.614978"
                        z3="1.352463"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.450539"
                        y3="3.708566"
                        z3="-1.512585"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.025736"
                        y3="-0.529133"
                        z3="-1.055695"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.708785"
                        y3="-0.887743"
                        z3="0.749736"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.528297"
                        y3="-4.079579"
                        z3="0.614565"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.210671"
                        y3="-3.608155"
                        z3="-1.164537"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.250599"
                        y3="6.004773"
                        z3="-0.991874"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.536005"
                        y3="5.513827"
                        z3="0.787486"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1685999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H18N6/c1-4-7-13-10-16-11(14-8-5-2)18-12(17-10)15-9-6-3/h4-6,13-15H,1-3,7-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,13,14,15,10,11,12,7,8,9,1,2,3,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,16.2,17.2,18.2/rA:36NNNN2N2N2C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1s4s5;s2s4s6;s3s5s6;s1;s2;s3;s10;s11;s12;s13;s14;s15;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
