<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000051239</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(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="S"
                        id="a1"
                        x3="-4.6615"
                        y3="1.5330"
                        z3="0.4150"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.2679"
                        y3="-2.0327"
                        z3="-0.3421"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.3190"
                        y3="0.1209"
                        z3="0.0461"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.6428"
                        y3="-0.1390"
                        z3="-0.0376"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.6934"
                        y3="-0.7434"
                        z3="0.9240"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.1420"
                        y3="2.0904"
                        z3="0.5702"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.4766"
                        y3="-2.8359"
                        z3="-0.4589"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.1571"
                        y3="-2.8863"
                        z3="-1.7954"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.4099"
                        y3="-4.0848"
                        z3="-1.2884"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.3919"
                        y3="-0.7588"
                        z3="-0.0901"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.0420"
                        y3="-0.1506"
                        z3="0.3233"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.0774"
                        y3="0.5473"
                        z3="-0.3131"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.3344"
                        y3="-1.1378"
                        z3="1.2534"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.4066"
                        y3="0.2141"
                        z3="0.0218"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.6651"
                        y3="-1.3934"
                        z3="1.5155"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.8146"
                        y3="1.5524"
                        z3="-1.2593"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.0002"
                        y3="1.1374"
                        z3="0.3092"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.4348"
                        y3="0.9077"
                        z3="-0.6107"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.8621"
                        y3="2.2300"
                        z3="-1.8764"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.1737"
                        y3="1.9070"
                        z3="-1.5515"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.0271"
                        y3="-2.4466"
                        z3="2.5090"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.2185"
                        y3="3.1309"
                        z3="0.8531"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.8438"
                        y3="3.2381"
                        z3="0.8830"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.0898"
                        y3="-2.8989"
                        z3="0.4345"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.7231"
                        y3="-2.3351"
                        z3="-2.6206"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.2391"
                        y3="-2.9326"
                        z3="-1.8072"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.9902"
                        y3="-4.9395"
                        z3="-0.9629"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.4731"
                        y3="-4.3359"
                        z3="-1.7707"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.5092"
                        y3="1.1072"
                        z3="-0.0983"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.4402"
                        y3="-0.7425"
                        z3="-0.2193"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.5548"
                        y3="-1.6860"
                        z3="1.7724"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.8034"
                        y3="1.8271"
                        z3="-1.5466"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.4710"
                        y3="0.6734"
                        z3="-0.3737"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.6556"
                        y3="3.0046"
                        z3="-2.6087"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.9973"
                        y3="2.4303"
                        z3="-2.0286"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.1138"
                        y3="-2.5370"
                        z3="2.6085"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.6177"
                        y3="-2.1983"
                        z3="3.4933"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.6354"
                        y3="-3.4187"
                        z3="2.1931"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.9589"
                        y3="3.8903"
                        z3="1.0601"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.2979"
                        y3="4.1388"
                        z3="1.1294"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
               </bondArray>
               <formula concise="C 17 H 17 N 5 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2803999999998</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/C17H17N5S/c1-11-10-15(13-4-2-3-5-14(13)19-11)21-16(20-12-6-7-12)22-17-18-8-9-23-17/h2-5,8-10,12,21-22H,6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,16,18,8,9,23,22,13,15,7,12,14,11,10,17,6,5,2,3,4,1/E:(6,7)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.2/rA:40SN2NNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7s8;s2s3s4;s3;s11;s11;s5s12;s5s13;s12;s1s4s6;s14;s16;s18s19;s15;s1;s6s22;s7;s8;s8;s9;s9;s3;s4;s13;s16;s18;s19;s20;s21;s21;s21;s22;s23;/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-13084.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=000051239.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">000051239</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">32 14 14 14 14 14 12 12 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">31.9720718 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 2 2 2 2 2 0 0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">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 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="43">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 13 13 14 15 16 16 18 18 19 19 20 21 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">17 22 7 10 10 11 29 10 17 30 14 15 17 23 8 9 24 9 25 26 27 28 12 13 14 16 15 31 18 21 19 32 20 33 20 34 35 36 37 38 23 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.711 1.7151 1.4559 1.3045 1.3941 1.4152 1.0148 1.397 1.3701 1.0164 1.3465 1.3527 1.3088 1.3812 1.5006 1.5008 1.0854 1.5006 1.0831 1.0831 1.0831 1.0832 1.4015 1.3875 1.4107 1.4052 1.3801 1.0852 1.3922 1.4924 1.3918 1.0865 1.3971 1.0885 1.3893 1.0858 1.0862 1.095 1.0946 1.0946 1.3792 1.0806 1.0817</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">17 7 10 10 11 10 10 17 14 17 2 2 2 8 9 7 7 9 9 25 7 7 8 8 27 2 2 3 3 3 12 11 11 14 11 11 15 5 5 12 5 5 13 12 12 19 1 1 4 14 14 20 16 16 20 18 18 19 15 15 15 36 36 37 1 1 23 6 6 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 2 3 3 3 4 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">22 10 11 29 29 17 30 30 15 23 8 9 24 24 24 25 26 25 26 26 27 28 27 28 28 3 4 4 12 13 13 14 16 16 15 31 31 12 18 18 13 21 21 19 32 32 4 6 6 20 33 33 20 34 34 19 35 35 36 37 38 37 38 38 23 39 39 22 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">88.8777 118.3802 129.6568 117.0745 113.2392 131.0258 115.6155 113.1881 118.2148 108.4852 117.8044 117.8098 115.7851 118.3549 115.5784 118.6693 117.657 117.668 117.8392 114.4414 117.8237 118.5198 117.71 117.7336 114.4713 124.1896 121.7105 113.9209 121.7362 118.0641 120.1997 118.0801 121.5866 120.3333 117.5331 121.9123 120.5492 121.8527 120.0904 118.0569 124.1195 116.4751 119.4054 120.3989 122.2046 117.3941 118.9678 117.1287 123.9035 121.6175 119.795 118.5875 119.5798 120.2126 120.2075 120.0136 119.9128 120.0736 111.0681 110.354 110.3526 107.9513 107.9411 109.0946 109.5975 121.7822 128.6203 115.9108 119.1502 124.9391</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="91">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">22 22 17 17 10 10 10 7 7 11 11 29 29 10 10 29 29 17 17 30 30 10 10 30 30 15 15 14 14 23 23 17 17 2 2 24 24 2 2 24 24 25 25 26 26 3 3 13 13 3 3 12 12 11 11 16 16 11 11 14 14 11 11 31 31 5 5 12 12 5 5 5 13 13 13 12 12 32 32 14 14 33 33 16 16 34 34 1 1 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">17 17 22 22 7 7 7 10 10 10 10 10 10 11 11 11 11 10 10 10 10 17 17 17 17 14 14 15 15 17 17 23 23 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 21 21 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">4 6 23 39 8 9 24 3 4 2 4 2 4 12 13 12 13 2 3 2 3 1 6 1 6 12 18 13 21 1 4 22 40 25 26 25 26 27 28 27 28 27 28 27 28 14 16 14 16 15 31 15 31 5 18 5 18 19 32 19 32 5 21 5 21 20 33 20 33 36 37 38 36 37 38 20 34 20 34 19 35 19 35 18 35 18 35 6 40 6 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">179.9039 -0.056 0.0644 -179.9866 85.5804 154.418 -62.7456 179.9966 -5.1645 -19.7058 165.0966 158.1635 -17.0341 140.159 -39.8541 -37.7763 142.2107 174.1313 -10.538 -0.7279 174.6028 -173.9704 5.9866 0.987 -179.0561 0.0044 -179.9951 -0.0085 -179.9897 0.0281 -179.9296 0.0259 -179.9974 0.5456 -144.4347 148.0481 3.0678 144.6766 -0.3951 1.765 -143.3067 -143.3763 0.2124 0.2553 143.844 179.9854 -0.0074 -0.0012 -179.994 -179.9895 -0.8283 -0.0023 179.1588 0.0002 179.9998 179.9931 -0.0073 179.9974 -0.5824 0.0048 179.425 0.0074 179.9881 -179.1658 0.815 -179.9953 0.0095 0.0052 -179.9901 -0.1652 119.5175 -119.8342 179.8526 -60.4646 60.1836 0.0002 179.8652 -179.4473 0.4178 -0.0004 -179.9685 179.9949 0.0268 -0.0024 179.9657 -179.8674 0.1007 -0.0659 179.9589 179.9895 0.0144</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">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|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">214</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 15576 NPrTT= 79139 LenC2= 13316 LenP2D= 41520.</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= 272 RedAO= T EigKep= 6.01D-04 NBF= 272</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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 11 out of a maximum of 214</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="114">0.00534 0.00727 0.01013 0.01190 0.01518 0.01708 0.01756 0.01920 0.01951 0.01959 0.02027 0.02040 0.02069 0.02094 0.02099 0.02117 0.02140 0.02152 0.02156 0.02181 0.02188 0.02197 0.02213 0.02235 0.02343 0.02366 0.02531 0.02891 0.02992 0.03244 0.03556 0.03717 0.04113 0.04402 0.05399 0.07329 0.07406 0.10517 0.10781 0.11210 0.14423 0.15615 0.15843 0.15981 0.15997 0.16000 0.16000 0.16001 0.16013 0.16029 0.16038 0.16085 0.16392 0.17192 0.17495 0.20903 0.21976 0.22270 0.22581 0.22785 0.23538 0.23687 0.24629 0.24861 0.24974 0.24993 0.25118 0.25616 0.26597 0.28126 0.28676 0.29102 0.31981 0.32394 0.32979 0.33405 0.34241 0.34284 0.34354 0.34995 0.35236 0.35260 0.35317 0.35372 0.35436 0.35589 0.35616 0.35653 0.35669 0.35806 0.35937 0.38463 0.39222 0.41640 0.41936 0.43274 0.43866 0.44710 0.44916 0.45335 0.45674 0.46090 0.46571 0.46797 0.46978 0.47741 0.48116 0.49091 0.51948 0.53666 0.54792 0.61875 0.68418 0.76949</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.69187330D-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">0.00147884 0.00000109 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000072 0.00000021 0.00000021</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="204">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="204">3.48682 3.41590 2.74496 2.48634 2.62259 2.66268 1.96489 2.72368 2.60494 1.93697 2.63046 2.55309 2.51924 2.64712 2.95712 2.87288 2.08075 2.91059 2.06960 2.06992 2.06635 2.06592 2.74853 2.65065 2.73650 2.70720 2.70888 2.06140 2.70500 2.86375 2.64392 2.07168 2.63976 2.06809 2.69890 2.07069 2.07044 2.08025 2.09066 2.09078 2.60509 2.05366 2.05974 1.51817 2.07611 2.23874 1.98173 2.06244 2.24627 1.96044 2.07411 2.05001 1.95461 2.12266 2.06678 1.99964 2.01999 2.02094 2.04652 2.08190 2.03605 2.06400 2.00981 2.06806 2.02601 2.06266 2.04156 2.00998 2.18065 2.11344 1.98907 2.05276 2.16078 2.06964 2.04093 2.17094 2.07131 2.09497 2.07910 2.10911 2.15714 2.04575 2.08029 2.15367 2.04529 2.08422 2.10892 2.10905 2.06522 2.10372 1.98708 2.19236 2.11083 2.04165 2.13070 2.10191 2.09147 2.08980 2.09311 2.09866 2.09142 1.91401 1.93884 1.93791 1.90213 1.90149 1.86840 1.93234 2.09238 2.25847 2.03256 2.07463 2.17598 3.13558 0.00030 -0.00284 3.13719 1.26625 2.49341 -1.30593 3.08389 -0.06651 -0.01831 3.13154 -3.13439 0.01546 -3.12804 0.01397 -0.01298 3.12902 3.11028 -0.03922 -0.10714 3.02655 -3.12622 0.00828 0.09546 -3.05323 0.00058 -3.14129 0.00058 3.14104 0.00231 -3.13260 -0.00480 3.14036 0.01247 -2.55031 2.57849 0.01571 2.43465 -0.07068 -0.04139 -2.54673 -2.51222 0.00948 0.00236 2.52406 -3.14157 0.00062 -0.00037 -3.14136 -3.14056 0.00039 0.00145 -3.14079 -0.00068 3.14120 3.14035 -0.00096 -3.14091 0.00151 0.00129 -3.13948 -0.00163 3.14112 3.14062 0.00019 -3.14128 0.00027 0.00005 -3.14159 0.00697 2.11068 -2.09534 -3.13571 -1.03200 1.04516 -0.00070 3.14116 3.14009 -0.00124 0.00056 -3.14110 -3.14098 0.00054 -0.00024 3.14142 3.14108 -0.00044 0.00496 -3.14044 -3.13489 0.00291</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="204">-0.00006 0.00004 -0.00005 -0.00003 -0.00006 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00005 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00006 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00007 -0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00003 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00003 0.00000 0.00000 -0.00004 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="204">-0.00001 0.00010 -0.00005 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00005 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00005 -0.00002 -0.00002 -0.00002 -0.00001 0.00005 -0.00006 -0.00002 0.00004 0.00001 -0.00003 0.00001 -0.00001 -0.00003 -0.00002 -0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 -0.00009 0.00001 0.00008 -0.00008 -0.00007 0.00008 -0.00003 0.00001 -0.00001 -0.00003 0.00001 0.00006 -0.00004 -0.00003 -0.00007 -0.00004 0.00004 0.00004 0.00001 -0.00004 -0.00001 0.00002 -0.00003 0.00004 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00003 -0.00002 0.00011 -0.00009 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00006 0.00004 0.00006 0.00003 -0.00009 0.00000 -0.00003 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00001 0.00004 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00005 0.00006 -0.00006 0.00001 0.00030 0.00026 0.00032 -0.00015 -0.00003 0.00028 0.00017 -0.00004 -0.00015 -0.00051 -0.00061 -0.00017 -0.00027 0.00017 0.00028 -0.00016 -0.00005 -0.00024 -0.00036 0.00011 -0.00002 0.00001 0.00006 -0.00007 0.00012 -0.00005 0.00007 0.00000 0.00005 -0.00007 0.00009 -0.00006 0.00009 0.00001 0.00002 -0.00008 -0.00007 -0.00015 -0.00010 0.00001 0.00006 -0.00025 -0.00019 -0.00016 -0.00010 0.00021 0.00073 0.00011 0.00063 0.00010 0.00005 0.00004 0.00000 -0.00008 -0.00024 -0.00002 -0.00018 0.00001 -0.00019 -0.00052 -0.00071 0.00000 -0.00001 0.00005 0.00003 0.00003 0.00005 0.00003 0.00021 0.00023 0.00022 0.00000 0.00000 0.00016 0.00016 -0.00007 0.00001 -0.00005 0.00002 0.00005 -0.00003 0.00004 -0.00003 0.00004 -0.00001 -0.00003 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="204">-0.00040 0.00012 -0.00011 0.00002 -0.00017 -0.00002 -0.00004 -0.00004 0.00004 0.00000 -0.00008 -0.00003 0.00002 -0.00004 -0.00010 -0.00003 0.00001 -0.00014 -0.00003 -0.00002 -0.00002 -0.00001 -0.00004 -0.00003 -0.00014 -0.00004 -0.00005 -0.00001 -0.00004 -0.00005 -0.00005 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00005 0.00006 -0.00004 0.00001 0.00001 0.00009 -0.00003 -0.00001 -0.00014 0.00016 0.00016 -0.00013 -0.00016 -0.00003 -0.00007 -0.00007 0.00021 0.00027 -0.00034 -0.00020 -0.00015 -0.00012 0.00004 0.00017 0.00003 -0.00005 -0.00006 0.00008 -0.00004 0.00004 0.00010 -0.00006 -0.00004 0.00011 -0.00010 -0.00002 0.00000 -0.00005 0.00005 0.00000 0.00009 -0.00010 0.00005 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00005 -0.00001 -0.00007 0.00005 0.00002 0.00000 -0.00005 0.00005 0.00002 0.00004 -0.00006 -0.00003 0.00009 -0.00006 0.00001 -0.00015 0.00016 0.00006 -0.00010 0.00001 -0.00018 -0.00005 0.00022 0.00010 -0.00005 -0.00005 0.00005 -0.00007 0.00003 0.00017 -0.00029 -0.00026 0.00007 -0.00088 -0.00106 0.00034 0.00051 -0.00006 0.00010 -0.00029 -0.00019 0.00013 0.00022 0.00250 0.00234 0.00029 0.00013 -0.00248 -0.00234 -0.00015 -0.00001 0.00065 0.00024 0.00033 0.00004 0.00009 -0.00004 -0.00007 0.00000 0.00014 0.00056 -0.00004 0.00038 0.00007 0.00016 -0.00043 -0.00035 -0.00028 -0.00013 0.00013 0.00027 0.00039 -0.00023 0.00030 -0.00032 0.00049 -0.00038 0.00059 -0.00028 -0.00096 -0.00054 -0.00037 0.00005 0.00055 0.00041 -0.00009 -0.00022 -0.00096 -0.00066 -0.00007 0.00022 0.00040 0.00035 0.00000 -0.00004 0.00130 0.00129 0.00131 0.00103 0.00102 0.00104 0.00007 0.00010 0.00021 0.00023 -0.00002 -0.00010 0.00003 -0.00005 -0.00002 0.00006 -0.00005 0.00004 0.00001 -0.00006 -0.00014 -0.00021</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="204">-0.00041 0.00022 -0.00016 -0.00002 -0.00017 -0.00002 -0.00003 -0.00004 0.00000 -0.00003 -0.00009 -0.00002 0.00003 -0.00004 -0.00009 -0.00003 0.00000 -0.00018 -0.00005 -0.00003 -0.00004 -0.00002 0.00001 -0.00009 -0.00016 0.00000 -0.00005 -0.00004 -0.00003 -0.00006 -0.00009 -0.00002 -0.00005 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00007 0.00004 -0.00006 -0.00001 0.00000 0.00006 -0.00011 0.00000 -0.00006 0.00007 0.00009 -0.00006 -0.00020 -0.00001 -0.00008 -0.00011 0.00021 0.00033 -0.00038 -0.00023 -0.00021 -0.00016 0.00008 0.00022 0.00004 -0.00009 -0.00008 0.00009 -0.00007 0.00008 0.00013 -0.00007 -0.00006 0.00010 -0.00011 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00020 -0.00019 0.00004 -0.00005 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00004 -0.00001 0.00008 -0.00008 0.00000 -0.00008 0.00008 0.00002 0.00007 -0.00009 -0.00003 0.00012 -0.00009 0.00002 -0.00012 0.00014 0.00006 -0.00009 0.00000 -0.00018 -0.00004 0.00023 0.00011 -0.00008 -0.00003 0.00000 -0.00001 -0.00003 0.00018 0.00000 0.00001 0.00039 -0.00103 -0.00108 0.00062 0.00067 -0.00010 -0.00005 -0.00080 -0.00080 -0.00005 -0.00005 0.00268 0.00263 0.00014 0.00009 -0.00272 -0.00270 -0.00004 -0.00003 0.00066 0.00030 0.00026 0.00016 0.00004 0.00003 -0.00007 0.00005 0.00007 0.00065 -0.00010 0.00048 0.00008 0.00018 -0.00051 -0.00042 -0.00043 -0.00023 0.00014 0.00033 0.00014 -0.00042 0.00014 -0.00042 0.00070 0.00035 0.00070 0.00034 -0.00086 -0.00049 -0.00033 0.00004 0.00047 0.00017 -0.00010 -0.00040 -0.00095 -0.00085 -0.00059 -0.00049 0.00040 0.00033 0.00005 -0.00001 0.00133 0.00134 0.00135 0.00124 0.00125 0.00126 0.00007 0.00010 0.00037 0.00040 -0.00009 -0.00010 -0.00002 -0.00003 0.00002 0.00003 -0.00001 0.00000 0.00006 -0.00007 -0.00017 -0.00029</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="204">3.48641 3.41612 2.74479 2.48632 2.62242 2.66266 1.96486 2.72364 2.60493 1.93694 2.63037 2.55307 2.51927 2.64708 2.95703 2.87285 2.08075 2.91040 2.06955 2.06989 2.06632 2.06590 2.74854 2.65056 2.73634 2.70720 2.70883 2.06135 2.70498 2.86369 2.64383 2.07167 2.63971 2.06808 2.69888 2.07067 2.07042 2.08022 2.09060 2.09082 2.60504 2.05366 2.05975 1.51823 2.07600 2.23874 1.98167 2.06252 2.24636 1.96039 2.07391 2.05000 1.95453 2.12255 2.06699 1.99998 2.01962 2.02071 2.04630 2.08174 2.03613 2.06421 2.00986 2.06797 2.02594 2.06276 2.04149 2.01006 2.18078 2.11337 1.98901 2.05286 2.16068 2.06965 2.04092 2.17094 2.07133 2.09496 2.07930 2.10893 2.15717 2.04570 2.08031 2.15367 2.04527 2.08424 2.10889 2.10904 2.06525 2.10371 1.98717 2.19229 2.11083 2.04158 2.13078 2.10193 2.09154 2.08971 2.09308 2.09877 2.09134 1.91403 1.93873 1.93805 1.90218 1.90140 1.86839 1.93216 2.09233 2.25869 2.03268 2.07455 2.17595 3.13559 0.00029 -0.00286 3.13737 1.26625 2.49341 -1.30555 3.08286 -0.06760 -0.01769 3.13221 -3.13449 0.01541 -3.12883 0.01317 -0.01303 3.12897 3.11295 -0.03659 -0.10701 3.02664 -3.12894 0.00558 0.09541 -3.05326 0.00124 -3.14099 0.00083 3.14120 0.00235 -3.13257 -0.00486 3.14041 0.01254 -2.54967 2.57839 0.01618 2.43473 -0.07051 -0.04191 -2.54715 -2.51265 0.00925 0.00250 2.52440 -3.14143 0.00020 -0.00022 3.14140 -3.13986 0.00073 0.00214 -3.14045 -0.00154 3.14071 3.14003 -0.00092 -3.14044 0.00168 0.00118 -3.13988 -0.00258 3.14027 3.14003 -0.00031 -3.14088 0.00060 0.00010 3.14158 0.00830 2.11202 -2.09400 -3.13447 -1.03075 1.04642 -0.00063 3.14126 3.14045 -0.00084 0.00048 -3.14119 -3.14100 0.00051 -0.00022 3.14145 3.14108 -0.00044 0.00501 -3.14050 -3.13506 0.00261</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">0.000071 0.000017 0.008558 0.001479</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">-4.183778e-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="43">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 13 13 14 15 16 16 18 18 19 19 20 21 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">17 22 7 10 10 11 29 10 17 30 14 15 17 23 8 9 24 9 25 26 27 28 12 13 14 16 15 31 18 21 19 32 20 33 20 34 35 36 37 38 23 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.8451 1.8076 1.4526 1.3157 1.3878 1.409 1.0398 1.4413 1.3785 1.025 1.392 1.351 1.3331 1.4008 1.5648 1.5203 1.1011 1.5402 1.0952 1.0954 1.0935 1.0932 1.4545 1.4027 1.4481 1.4326 1.4335 1.0908 1.4314 1.5154 1.3991 1.0963 1.3969 1.0944 1.4282 1.0958 1.0956 1.1008 1.1063 1.1064 1.3786 1.0868 1.09</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =   -0.0001|-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 =   -0.0001|-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 =   -0.0001|-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="70">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">17 7 10 10 11 10 10 17 14 17 2 2 2 8 9 7 7 9 9 25 7 7 8 8 27 2 2 3 3 3 12 11 11 14 11 11 15 5 5 12 5 5 13 12 12 19 1 1 4 14 14 20 16 16 20 18 18 19 15 15 15 36 36 37 1 1 23 6 6 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 2 3 3 3 4 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">22 10 11 29 29 17 30 30 15 23 8 9 24 24 24 25 26 25 26 26 27 28 27 28 28 3 4 4 12 13 13 14 16 16 15 31 31 12 18 18 13 21 21 19 32 32 4 6 6 20 33 33 20 34 34 19 35 35 36 37 38 37 38 38 23 39 39 22 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">86.9848 118.9524 128.2705 113.545 118.1693 128.7017 112.325 118.8375 117.4569 111.9907 121.6194 118.4178 114.5711 115.737 115.7915 117.2568 119.2839 116.657 118.2583 115.1539 118.4911 116.0819 118.1819 116.9727 115.1634 124.9419 121.0913 113.9651 117.6144 123.8038 118.5819 116.9369 124.3858 118.6773 120.033 119.1237 120.8434 123.5949 117.2131 119.192 123.3964 117.1863 119.4172 120.8322 120.8397 118.3281 120.5341 113.8516 125.6132 120.9415 116.9782 122.0804 120.4307 119.8327 119.7367 119.9263 120.2441 119.8296 109.6646 111.0876 111.0339 108.9839 108.9473 107.0514 110.715 119.8843 129.4007 116.4573 118.8677 124.6746</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-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|-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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="90">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">22 22 17 17 10 10 10 7 7 11 11 29 29 10 10 29 29 17 17 30 30 10 10 30 30 15 15 14 14 23 23 17 17 2 2 24 24 2 2 24 24 25 25 26 26 3 3 13 13 3 3 12 12 11 11 16 16 11 11 14 14 11 11 31 31 5 5 12 12 5 5 5 13 13 13 12 12 32 32 14 14 33 33 16 16 34 34 1 1 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">17 17 22 22 7 7 7 10 10 10 10 10 10 11 11 11 11 10 10 10 10 17 17 17 17 14 14 15 15 17 17 23 23 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 21 21 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">4 6 23 39 8 9 24 3 4 2 4 2 4 12 13 12 13 2 3 2 3 1 6 1 6 12 18 13 21 1 4 22 40 25 26 25 26 27 28 27 28 27 28 27 28 14 16 14 16 15 31 15 31 5 18 5 18 19 32 19 32 5 21 5 21 20 33 20 33 36 37 38 36 37 38 20 34 20 34 19 35 19 35 18 35 18 35 6 40 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">179.6557 0.017 -0.1626 179.748 72.5505 142.8616 -74.8245 176.694 -3.8108 -1.0492 179.4239 -179.5871 0.886 -179.2233 0.8004 -0.7437 179.2799 178.2058 -2.247 -6.1388 173.4083 -179.1191 0.4744 5.4693 -174.9372 0.0333 -179.9826 0.0331 179.9681 0.1324 -179.4848 -0.2748 179.9297 0.7145 -146.1222 147.7366 0.8999 139.4953 -4.0498 -2.3717 -145.9168 -143.9396 0.5431 0.1354 144.6182 -179.9987 0.0354 -0.0211 180.0131 -179.941 0.0221 0.0829 -179.954 -0.0388 179.9774 179.929 -0.0548 -179.961 0.0865 0.0738 -179.8787 -0.0932 179.9731 179.9443 0.0107 -179.9822 0.0153 0.0026 180.0001 0.3995 120.9333 -120.0543 -179.6628 -59.129 59.8834 -0.04 179.9753 179.9136 -0.071 0.0323 -179.9716 -179.9652 0.031 -0.0139 179.99 179.9708 -0.0253 0.284 -179.9338 -179.6158</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-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|-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="S"
                                 id="a1"
                                 x3="-4.6615"
                                 y3="1.5330"
                                 z3="0.4150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.2679"
                                 y3="-2.0327"
                                 z3="-0.3421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.3190"
                                 y3="0.1209"
                                 z3="0.0461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.6428"
                                 y3="-0.1390"
                                 z3="-0.0376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.6934"
                                 y3="-0.7434"
                                 z3="0.9240">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.1420"
                                 y3="2.0904"
                                 z3="0.5702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.4766"
                                 y3="-2.8359"
                                 z3="-0.4589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.1571"
                                 y3="-2.8863"
                                 z3="-1.7954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.4099"
                                 y3="-4.0848"
                                 z3="-1.2884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.3919"
                                 y3="-0.7588"
                                 z3="-0.0901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.0420"
                                 y3="-0.1506"
                                 z3="0.3233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.0774"
                                 y3="0.5473"
                                 z3="-0.3131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.3344"
                                 y3="-1.1378"
                                 z3="1.2534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.4066"
                                 y3="0.2141"
                                 z3="0.0218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.6651"
                                 y3="-1.3934"
                                 z3="1.5155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.8146"
                                 y3="1.5524"
                                 z3="-1.2593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.0002"
                                 y3="1.1374"
                                 z3="0.3092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.4348"
                                 y3="0.9077"
                                 z3="-0.6107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.8621"
                                 y3="2.2300"
                                 z3="-1.8764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.1737"
                                 y3="1.9070"
                                 z3="-1.5515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.0271"
                                 y3="-2.4466"
                                 z3="2.5090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.2185"
                                 y3="3.1309"
                                 z3="0.8531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.8438"
                                 y3="3.2381"
                                 z3="0.8830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.0898"
                                 y3="-2.8989"
                                 z3="0.4345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.7231"
                                 y3="-2.3351"
                                 z3="-2.6206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.2391"
                                 y3="-2.9326"
                                 z3="-1.8072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.9902"
                                 y3="-4.9395"
                                 z3="-0.9629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.4731"
                                 y3="-4.3359"
                                 z3="-1.7707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.5092"
                                 y3="1.1072"
                                 z3="-0.0983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.4402"
                                 y3="-0.7425"
                                 z3="-0.2193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.5548"
                                 y3="-1.6860"
                                 z3="1.7724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.8034"
                                 y3="1.8271"
                                 z3="-1.5466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.4710"
                                 y3="0.6734"
                                 z3="-0.3737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.6556"
                                 y3="3.0046"
                                 z3="-2.6087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.9973"
                                 y3="2.4303"
                                 z3="-2.0286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.1138"
                                 y3="-2.5370"
                                 z3="2.6085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.6177"
                                 y3="-2.1983"
                                 z3="3.4933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.6354"
                                 y3="-3.4187"
                                 z3="2.1931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.9589"
                                 y3="3.8903"
                                 z3="1.0601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.2979"
                                 y3="4.1388"
                                 z3="1.1294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 17 N 5 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2803999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H17N5S/c1-11-10-15(13-4-2-3-5-14(13)19-11)21-16(20-12-6-7-12)22-17-18-8-9-23-17/h2-5,8-10,12,21-22H,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,16,18,8,9,23,22,13,15,7,12,14,11,10,17,6,5,2,3,4,1/E:(6,7)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.2/rA:40SN2NNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7s8;s2s3s4;s3;s11;s11;s5s12;s5s13;s12;s1s4s6;s14;s16;s18s19;s15;s1;s6s22;s7;s8;s8;s9;s9;s3;s4;s13;s16;s18;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3085599 0.1521430 0.1203713</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</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">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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                        <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">23  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">40  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="272">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272</array>
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                     <matrix cols="1"
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-130.6216 -130.4142 -140.5195</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.8357 -5.4534 -4.1184</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.2301 3.4376 -6.6677 1.8357 -5.4534 -4.1184</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">5.9691 17.8685 -7.2564 -2.4000 33.3335 -18.1140 45.2708 -2.6845 6.0935 -24.7736</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7544.8760 -3351.4166 -1217.4420 156.4553 -184.6719 15.9209 30.2467 21.9426 -47.1879 -1671.5103 -1546.2716 -774.1942 -7.6054 -91.0944 54.0640</array>
                  </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>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-4.65374"
                                 y3="1.796236"
                                 z3="-0.5561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.381819"
                                 y3="-2.122371"
                                 z3="0.354043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.328422"
                                 y3="0.002546"
                                 z3="0.002111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.692564"
                                 y3="-0.163402"
                                 z3="-0.105781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.837714"
                                 y3="-0.903697"
                                 z3="0.467431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.998609"
                                 y3="2.122985"
                                 z3="-0.435129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.624642"
                                 y3="-2.859349"
                                 z3="0.503061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-3.538784"
                                 y3="-3.18309"
                                 z3="-0.725055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.695355"
                                 y3="-4.276462"
                                 z3="-0.042829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="-0.831894"
                                 z3="0.102692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="1.032193"
                                 y3="-0.327634"
                                 z3="0.160478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="2.006523"
                                 y3="0.743082"
                                 z3="0.020096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.493374"
                                 y3="-1.621792"
                                 z3="0.443201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.400467"
                                 y3="0.387444"
                                 z3="0.185686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.898158"
                                 y3="-1.866845"
                                 z3="0.589445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="1.674362"
                                 y3="2.106755"
                                 z3="-0.266929">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
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                                 x3="-2.929913"
                                 y3="1.173509"
                                 z3="-0.343523">
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                                 x3="4.4003"
                                 y3="1.403706"
                                 z3="0.057138">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.673981"
                                 y3="3.078244"
                                 z3="-0.387184">
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                           </atom>
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                                 id="a20"
                                 x3="4.048427"
                                 y3="2.725932"
                                 z3="-0.22436">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.381006"
                                 y3="-3.270319"
                                 z3="0.895463">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.93171"
                                 y3="3.439097"
                                 z3="-0.77324">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.55798"
                                 y3="3.385346"
                                 z3="-0.671291">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.147989"
                                 y3="-2.68647"
                                 z3="1.456273">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-3.1978"
                                 y3="-2.841259"
                                 z3="-1.708067">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-4.62575"
                                 y3="-3.208066"
                                 z3="-0.592072">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-3.214932"
                                 y3="-5.037083"
                                 z3="0.546381">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-1.811421"
                                 y3="-4.628897"
                                 z3="-0.580995">
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                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-0.573276"
                                 y3="0.993643"
                                 z3="-0.195127">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.480821"
                                 y3="-0.81801"
                                 z3="-0.133396">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a31"
                                 x3="0.770339"
                                 y3="-2.431638"
                                 z3="0.549558">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="0.630536"
                                 y3="2.415503"
                                 z3="-0.397108">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.441888"
                                 y3="1.094953"
                                 z3="0.189235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.401434"
                                 y3="4.116457"
                                 z3="-0.607465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.823188"
                                 y3="3.494604"
                                 z3="-0.320789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.478595"
                                 y3="-3.274349"
                                 z3="0.979619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.946122"
                                 y3="-3.643385"
                                 z3="1.84186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.079171"
                                 y3="-3.976587"
                                 z3="0.099107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.576842"
                                 y3="4.294112"
                                 z3="-0.957035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.89512"
                                 y3="4.245544"
                                 z3="-0.764603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 17 N 5 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2803999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H17N5S/c1-11-10-15(13-4-2-3-5-14(13)19-11)21-16(20-12-6-7-12)22-17-18-8-9-23-17/h2-5,8-10,12,21-22H,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,16,18,8,9,23,22,13,15,7,12,14,11,10,17,6,5,2,3,4,1/E:(6,7)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.2/rA:40SN2NNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7s8;s2s3s4;s3;s11;s11;s5s12;s5s13;s12;s1s4s6;s14;s16;s18s19;s15;s1;s6s22;s7;s8;s8;s9;s9;s3;s4;s13;s16;s18;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 5.185490 0.000000 4.715645 2.397660 0.000000 2.808768 2.401469 2.372415 0.000000 8.968949 5.361114 4.288879 6.597055 0.000000 2.677894 4.361911 2.734404 2.411972 6.636119 0.000000 5.187825 1.452568 3.703245 2.764676 6.751880 5.108401 0.000000 5.105425 2.634782 4.580772 3.196577 7.812194 5.532687 1.564842 0.000000 6.401280 2.554015 4.890225 4.113543 7.370000 6.449207 1.520265 1.540216 0.000000 4.208990 1.315715 1.387816 1.441311 5.283596 3.056257 2.385662 3.263205 3.671553 0.000000 6.111803 3.014299 1.409032 3.737872 2.880454 3.942847 4.460873 5.461834 5.434077 2.516694 0.000000 6.767587 4.450079 2.449629 4.787377 2.503048 4.260568 5.887143 6.835240 6.878041 3.783680 1.454462 0.000000 7.104121 2.919805 2.480317 4.466583 2.451973 5.195071 4.300371 5.396766 4.982866 3.049970 1.402664 2.456618 0.000000 8.210066 5.403496 3.753192 6.124819 1.391981 5.705044 6.851593 7.856931 7.678755 4.985381 2.474003 1.448095 2.782147 0.000000 8.471222 4.294055 3.774970 5.885680 1.351039 6.398970 5.611938 6.700345 6.123187 4.479414 2.456625 2.816184 1.433477 2.344601 0.000000 6.342312 5.254650 2.917400 4.924391 3.779179 3.676857 6.613358 7.441050 7.738870 4.292629 2.553685 1.432591 3.799882 2.477968 4.245062 0.000000 1.845144 3.707563 2.873739 1.378473 7.125532 1.333125 4.132050 4.415456 5.463298 2.542072 4.266817 4.968489 5.291324 6.400911 6.639322 4.698528 0.000000 9.083269 6.778958 4.932250 7.265748 2.410177 6.457997 8.229356 9.202151 9.089699 6.246992 3.788452 2.483539 4.213419 1.431426 3.638171 2.833732 7.344763 0.000000 7.440938 6.636665 4.315772 6.275927 4.235622 4.769477 8.007681 8.827055 9.112631 5.691635 3.820393 2.462591 4.916676 2.845412 5.045589 1.399103 5.918914 2.445747 0.000000 8.757973 7.302613 5.159935 7.335072 3.700971 6.080676 8.732374 9.629798 9.723430 6.542844 4.309296 2.856716 5.086908 2.461000 4.804061 2.453849 7.149926 1.396903 1.428194 0.000000 9.609066 4.929038 5.026885 6.895193 2.447998 7.732946 6.032469 7.107544 6.230159 5.454083 3.836212 4.331612 2.546632 3.726042 1.515430 5.759923 7.817314 4.856775 6.515314 6.136325 0.000000 1.807614 6.221144 5.039320 3.867684 8.986828 2.362911 6.558032 6.634009 7.848052 5.025259 6.300827 6.569664 7.518236 7.999559 8.755400 5.784422 2.514188 8.617119 6.626794 8.030720 10.063630 0.000000 2.632631 5.724475 4.107035 3.596043 7.784438 1.400794 6.354507 6.641477 7.688767 4.432856 5.231386 5.319235 6.536589 6.724947 7.677526 4.439710 2.266713 7.271532 5.248661 6.654261 9.056719 1.378556 0.000000 5.139221 2.156961 4.158769 3.002216 7.277097 5.294274 1.101087 2.271022 2.231649 2.865929 4.971631 6.355583 4.868482 7.344768 6.162716 7.014236 4.264536 8.698494 8.397952 9.160079 6.578994 6.565632 6.460774 0.000000 4.995313 2.840227 4.386943 3.161250 7.614814 5.263283 2.284277 1.095186 2.255056 3.229809 5.263327 6.551262 5.303034 7.586036 6.587014 7.092087 4.248778 8.880699 8.441745 9.257582 7.088240 6.391823 6.344674 3.168515 0.000000 5.004510 3.549219 5.397047 3.639184 8.835320 5.945300 2.307672 1.095355 2.273667 4.040284 6.393398 7.744247 6.405602 8.829085 7.733308 8.248906 4.704874 10.156746 9.635649 10.516125 8.144002 6.685752 6.910501 2.579061 1.849062 0.000000 7.069645 3.448600 5.833183 4.944790 8.175018 7.328667 2.256733 2.271281 1.093468 4.588737 6.353416 7.807104 5.817474 8.562657 6.886373 8.694889 6.280495 9.985734 10.070222 10.659026 6.837376 8.608182 8.535316 2.521460 3.147136 2.575225 0.000000 7.025791 2.709525 4.897914 4.576340 6.847557 6.756051 2.228858 2.257187 1.093240 3.876600 5.209298 6.617867 4.584030 7.274287 5.583815 7.590674 5.913995 8.682453 8.919440 9.410554 5.566593 8.344166 8.049447 3.116071 2.527447 3.152670 1.845924 0.000000 4.174283 3.265711 1.039774 2.416220 4.847238 1.834281 4.420533 5.149772 5.683346 2.039618 2.109445 2.600859 3.393966 4.037714 4.566049 2.509194 2.368145 4.996825 3.863564 4.935770 5.916681 4.194465 3.144205 4.785343 4.887084 5.851022 6.625544 5.770169 0.000000 2.896325 2.518882 3.260260 1.024999 7.343656 3.307181 2.303298 2.438652 3.547682 2.061642 4.549080 5.707146 5.071602 6.993358 6.504916 5.928574 2.076970 8.190507 7.288812 8.322102 7.359147 4.328471 4.336954 2.475675 2.579385 2.689538 4.281748 4.184507 3.426326 0.000000 6.965489 2.183038 2.726211 4.191189 3.427847 5.420449 3.422134 4.556079 3.970559 2.759102 2.155640 3.447801 1.090845 3.872621 2.201861 4.699034 5.242762 5.303674 5.904247 6.159979 2.763805 7.637054 6.812157 4.029935 4.583753 5.569914 4.761380 3.573735 3.753986 4.598107 0.000000 5.322813 5.020567 2.627040 4.216470 4.695797 2.645641 6.263429 6.988206 7.481274 3.879780 2.827902 2.205536 4.213117 3.482124 4.945089 1.096287 3.771235 3.929529 2.148253 3.436305 6.447046 4.690768 3.344010 6.613804 6.633877 7.700070 8.439125 7.457918 1.873939 5.237213 4.940698 0.000000 10.147365 7.545946 5.875784 8.236492 2.577862 7.537087 8.989099 9.989497 9.752983 7.140126 4.633572 3.457478 4.799579 2.160551 3.924663 3.927604 8.389103 1.094387 3.453551 2.184694 4.878688 9.710083 8.365661 9.470509 9.681825 10.976509 10.614610 9.271796 6.028283 9.131169 5.864302 5.023620 0.000000 7.427082 7.359380 4.974732 6.672159 5.331065 4.833633 8.669289 9.411876 9.835506 6.300140 4.713226 3.453903 5.903895 3.941154 6.122029 2.164140 6.095397 3.434557 1.095761 2.189273 7.601501 6.371422 5.013420 9.018589 8.998476 10.150379 10.801029 9.707217 4.332539 7.692505 6.846658 2.464463 4.359883 0.000000 9.630783 8.396899 6.232000 8.361446 4.575752 6.959262 9.824542 10.708763 10.816433 7.618081 5.404884 3.952300 6.152142 3.454721 5.768831 3.441530 8.093119 2.166453 2.190173 1.095632 7.023058 8.766757 7.390293 10.242231 10.315230 11.588003 11.753852 10.491760 5.949153 9.358970 7.232111 4.329967 2.530067 2.516699 0.000000 10.557879 6.005235 5.899235 7.891870 2.508596 8.549087 7.131291 8.197110 7.315408 6.455931 4.607799 4.813687 3.454017 3.898899 2.151995 6.194665 8.741861 4.768784 6.743902 6.134980 1.100818 10.903032 9.828043 7.664045 8.144831 9.239248 7.904764 6.620772 6.716933 8.403851 3.827045 7.005523 4.543505 7.839480 6.901343 0.000000 9.648709 4.822671 5.234513 6.906401 3.192159 7.930073 5.782777 6.989630 5.981564 5.486716 4.181432 4.841773 2.855445 4.381429 2.174152 6.255275 7.906084 5.547341 7.086818 6.786202 1.106331 10.212976 9.274380 6.180822 7.140950 7.965349 6.448198 5.429151 6.167456 7.293146 2.805781 6.861854 5.604629 8.155429 7.690990 1.796697 0.000000 9.672264 4.837720 5.239713 6.920642 3.186487 7.954498 5.826224 6.716116 5.784050 5.499717 4.184345 4.840671 2.859757 4.376699 2.173524 6.254160 7.926443 5.540279 7.083170 6.779959 1.106392 10.242354 9.304249 6.502602 6.629873 7.773941 6.398472 4.980556 6.174960 7.284515 2.814334 6.863006 5.595630 8.152051 7.683528 1.796337 1.779302 0.000000 2.531017 7.286862 6.114457 4.913712 9.992551 3.410787 7.557445 7.552479 8.822160 6.106065 7.353275 7.543560 8.591048 8.955743 9.809415 6.658704 3.581471 9.485361 7.374110 8.797231 11.134618 1.086751 2.232333 7.522912 7.306116 7.511209 9.549149 9.349281 5.244248 5.292772 8.723410 5.564124 10.579391 6.989285 9.455400 11.959648 11.288608 11.319648 0.000000 3.694937 6.485768 4.587530 4.528660 7.803716 2.150470 7.253873 7.608403 8.589873 5.171685 5.508075 5.301491 6.882319 6.620516 7.884812 4.190860 3.268868 6.955834 4.730932 6.158477 9.331748 2.190463 1.089968 7.386122 7.267041 7.939924 9.467192 8.876734 3.556182 5.343449 7.308656 3.140548 8.041624 4.301364 6.774699 10.010761 9.615949 9.648472 2.689056 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2955796 0.1671973 0.1078314</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= 263 264 264 264 264 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 15576 NPrTT= 79139 LenC2= 13264 LenP2D= 41229.</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= 272 RedAO= T EigKep= 5.91D-04 NBF= 272</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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= 262 263 264 264 264 MxSgAt= 40 MxSgA2= 40.</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">-1327.98747451847</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.76841948905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.219055029421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.23097035406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.462550865014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.35415543712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123185083058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.42151170472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067356267597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.43397098575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012459281038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.43602883890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002057853149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.43620337466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000174535754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.43626447860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061103941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.43627097071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006492112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.43620253459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000068436118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.43620229440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000240190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.43620290144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000607038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.43620306436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000162920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.43620309075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.43620309250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.43620309256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.43620309253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.43620309257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</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">-1328.43620309</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.324712185387e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.987986354235e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.395998897815e+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=699679674.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      243846 IEndB=      243846 NGot=   939524096 MDV=   250017495</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   250017495 LenY=   249943070</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=  37128 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">-2.45402452e+00 8.13056050e-01 -8.44165140e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">16 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.065549865 -0.023405800 -0.005866733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008772020 -0.011029125 0.006162674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011640296 0.004569783 -0.006039004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022879650 -0.002053889 0.000693954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013442222 -0.022566251 0.020253183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016476132 0.020397320 0.001047364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024509530 0.013015029 0.016125449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024378558 0.007764372 -0.020777325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006547343 -0.020100115 -0.000913588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017467578 0.000085184 -0.004267814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040668467 -0.027799859 0.010720223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016673818 0.014256835 -0.010777648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018746345 0.005041588 -0.005518351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003434902 0.002508910 -0.000206697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038010240 -0.009197178 0.008466683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000856849 0.014950220 -0.014055350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038900391 -0.033004024 -0.007761292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029553742 0.017114412 -0.015544319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022524289 0.006957940 -0.006502457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023593263 -0.007952526 0.008061347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006830418 -0.004621862 0.004715289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007632260 0.038079056 0.010313596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001381036 0.018871003 0.005496139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007538598 0.000350238 0.008602897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003630150 0.005070515 -0.003917066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009034154 -0.000547111 -0.003370470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003117524 -0.006210563 0.002523187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006832419 0.000455801 -0.000766260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012250564 0.010165281 0.003027707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001489475 -0.010642416 -0.005477377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003845303 -0.002074554 -0.000491767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006918890 -0.001461298 -0.000161194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002522935 -0.004092052 0.003963898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001949526 0.004550883 -0.004500702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005442677 0.002504234 -0.002313671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004012475 0.001253785 -0.000982786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004119855 -0.001509912 0.007291875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004144290 -0.007019480 0.000807771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002032241 0.002403881 0.000536284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001977085 0.004921748 0.001402355</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065549865</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014355104</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">1</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">-1328.48110825792</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.48112398187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015723944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.48112337392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000607949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.48112414513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000771208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.48112419500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.48112419881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.48112420002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.48112420005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.48112420010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</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">-1328.48112420</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.322950946959e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.938468254389e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.372271070409e+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=699679674.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      243846 IEndB=      243846 NGot=   939524096 MDV=   250017495</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   250017495 LenY=   249943070</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=  37128 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"/>
                  </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="272">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272</array>
                     <array dataType="xsd:string" dictRef="x:label" size="272">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 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 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="272">-88.146728 -14.071185 -14.035490 -14.031811 -13.987059 -13.972984 -10.029660 -10.024803 -9.961027 -9.956753 -9.953717 -9.949163 -9.930784 -9.928433 -9.915335 -9.915145 -9.906742 -9.904607 -9.903460 -9.901805 -9.895030 -9.886520 -9.875010 -7.748032 -5.770055 -5.765754 -5.758975 -0.952091 -0.908064 -0.863980 -0.845025 -0.836988 -0.772599 -0.762060 -0.757248 -0.717450 -0.693260 -0.686741 -0.663484 -0.627799 -0.617831 -0.590261 -0.574281 -0.560913 -0.551491 -0.544738 -0.539548 -0.506193 -0.505475 -0.482405 -0.472883 -0.465070 -0.451331 -0.443958 -0.442694 -0.426312 -0.419908 -0.401450 -0.398978 -0.393312 -0.381950 -0.377288 -0.370706 -0.364920 -0.358708 -0.351863 -0.344021 -0.341967 -0.332161 -0.321541 -0.311250 -0.307674 -0.303696 -0.295466 -0.286163 -0.281229 -0.275156 -0.266102 -0.260182 -0.221699 -0.213123 -0.207849 -0.203972 -0.185188 -0.182743 -0.080260 -0.063465 -0.048294 -0.036243 -0.024473 -0.004659 0.006582 0.021617 0.046841 0.055267 0.074736 0.079174 0.086432 0.093300 0.103664 0.110513 0.114431 0.119831 0.121303 0.128032 0.133456 0.141740 0.142171 0.149024 0.157202 0.166944 0.170075 0.175805 0.185239 0.200354 0.205333 0.206655 0.214335 0.217191 0.224287 0.227105 0.232738 0.238064 0.247017 0.250265 0.255004 0.257402 0.262076 0.264596 0.267791 0.268254 0.272526 0.278789 0.280323 0.281216 0.285519 0.292672 0.299170 0.303441 0.305547 0.311406 0.324134 0.327010 0.332355 0.334561 0.340013 0.343189 0.348935 0.354740 0.357847 0.364171 0.369762 0.371955 0.372107 0.377398 0.380891 0.385661 0.394766 0.401341 0.406384 0.409699 0.412442 0.417494 0.424052 0.425700 0.433319 0.434689 0.445316 0.454746 0.456521 0.459330 0.470757 0.492731 0.497501 0.501960 0.514914 0.533701 0.548937 0.561797 0.569754 0.572493 0.579998 0.589401 0.594452 0.604274 0.611220 0.629622 0.639072 0.643794 0.674501 0.678552 0.688256 0.688553 0.706365 0.731854 0.744900 0.763992 0.765417 0.776340 0.788889 0.805793 0.820278 0.827884 0.852149 0.855703 0.883848 0.898773 0.906368 0.910876 0.918568 0.956095 0.963412 0.971861 0.995199 1.004456 1.018184 1.025673 1.057388 1.074313 1.079228 1.098618 1.104809 1.112139 1.119515 1.138087 1.147252 1.166829 1.170858 1.177259 1.191950 1.202627 1.236767 1.244174 1.256162 1.286327 1.294433 1.318160 1.399753 1.420214 1.420717 1.464903 1.497150 1.510122 1.534739 1.545471 5.059606 5.081392 5.163263 7.365189 22.304586 22.354616 22.400540 22.434505 22.476994 22.502171 22.570242 22.579634 22.585263 22.606122 22.615314 22.632286 22.652514 22.697745 22.713468 22.765536 22.794882 31.456179 31.488116 31.541292 31.565460 31.584459 191.618000</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="272">121.096001 22.044633 22.043614 22.046108 22.046012 22.045532 15.956575 15.958610 15.956226 15.955832 15.955423 15.958657 15.955665 15.953714 15.952733 15.957822 15.956845 15.953761 15.955613 15.955796 15.954119 15.952171 15.955344 18.392322 17.454527 17.459736 17.471323 1.845670 1.885769 1.895447 1.875363 1.845645 1.635948 1.582800 2.150524 1.734139 1.901223 1.595564 1.647473 1.576990 1.720121 1.713643 1.500399 1.615156 1.445994 1.574402 1.517995 1.404897 1.590780 1.530181 1.281870 1.383262 1.448430 1.310122 1.418697 1.395405 1.222230 1.431570 1.487775 1.524975 1.151475 1.275170 1.220297 1.149567 1.346175 1.866900 1.380009 1.030346 1.069507 1.186617 1.325575 1.415224 1.395765 1.488088 1.347366 1.185743 1.726859 2.001489 1.315263 1.418004 1.213080 1.795944 1.696722 1.885495 1.553622 1.784109 1.609154 2.023629 1.459480 1.674543 1.780828 2.431489 2.020383 1.477807 1.670244 1.369857 1.476025 1.062433 1.387501 1.383237 1.367829 1.222659 1.945798 1.314668 1.387709 1.323613 1.366596 1.706969 1.548885 1.292722 1.298680 1.604178 1.355953 1.547762 1.466498 1.128741 1.658690 1.037207 1.512181 1.562838 1.258223 1.635013 1.574358 1.314646 1.487994 1.489459 1.214986 1.534452 1.246882 1.613463 1.464348 1.457523 1.354342 1.388322 1.296880 1.344378 1.573191 1.600742 1.700352 1.510595 1.337644 1.424412 1.588792 1.610137 1.363045 1.900449 1.673038 1.749263 1.514779 1.844685 1.633503 2.156676 1.910781 1.880377 1.753296 2.021615 1.966794 2.292669 2.195916 2.168335 2.369933 1.851736 1.991378 2.003329 1.924968 2.393065 1.836758 2.327070 2.062108 2.408877 1.595945 3.059616 2.071901 1.895392 2.643329 2.691540 2.025308 1.961015 2.592061 3.011260 2.255833 2.861904 2.899462 2.699781 2.171824 2.124499 2.028307 3.491950 2.518385 2.168453 1.987781 2.847128 2.109627 2.428428 2.319322 2.300890 2.679979 2.471976 2.457583 2.276224 2.427166 2.454975 2.320685 2.871756 2.607118 2.924512 2.823270 2.851955 2.771217 2.944755 2.883555 2.787446 2.903421 2.721100 2.809400 2.839897 2.911885 2.661313 2.827280 2.530882 2.772522 2.691878 2.759568 2.775231 2.768306 2.647719 2.832424 2.836667 2.663397 2.828057 3.009717 2.966137 2.818898 2.728072 2.899941 2.821660 3.059011 3.290433 3.633745 3.344714 3.479705 3.839865 3.497949 3.795348 3.587563 13.838021 13.891417 13.875551 29.763091 57.408770 57.398219 57.401173 57.395837 57.427360 57.409259 57.407683 57.381593 57.404009 57.379628 57.398960 57.406337 57.388476 57.399478 57.401455 57.392227 57.379803 80.072378 80.070946 80.071044 80.069108 80.068729 495.223893</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.322950946959D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5071.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-16T03:10:03.000+02:00</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="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">S N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">0.360517 -0.043751 -0.510199 -0.359876 -0.025142 -0.076519 -0.269693 -0.533018 -0.511877 0.168249 0.403865 0.212908 -0.416053 -0.046508 0.144917 -0.380316 -0.197573 -0.341989 -0.280616 -0.228027 -0.805698 -0.529683 -0.189121 0.267131 0.261576 0.236106 0.228749 0.260907 0.365487 0.356256 0.264255 0.222924 0.261283 0.232654 0.234526 0.254757 0.224370 0.230561 0.283875 0.269786</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">S N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">0.257722 -0.111556 -0.501349 -0.387203 -0.057440 -0.158961 -0.269569 -0.542545 -0.489331 0.244176 0.363062 0.218543 -0.426430 -0.082205 0.128513 -0.328347 -0.113427 -0.330714 -0.291355 -0.231515 -0.793877 -0.495616 -0.121468 0.268251 0.254765 0.239441 0.232792 0.250636 0.406704 0.367569 0.321080 0.228449 0.261229 0.221977 0.228115 0.249129 0.227039 0.225773 0.274937 0.263006</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">-2.47896220e+00 6.78027355e-01 -3.19137603e-01</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">-6.3009 1.7234 -0.8112</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.5825</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-134.7419 -121.7681 -147.6404</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.4134 -0.5782 -4.7094</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.0251 12.9487 -12.9236 2.4134 -0.5782 -4.7094</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">10.1522 22.0916 31.2519 9.5738 21.7450 1.2201 30.2705 -22.8349 -4.4945 11.5913</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7824.0771 -4244.6946 -374.2613 171.1704 -364.8298 -64.1237 162.9580 -367.6246 309.4054 -1805.1255 -1470.7603 -874.5068 7.5598 -106.0792 14.1424</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">-1328.4811242</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.245E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.769E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.0186363,9.627027,-9.6083907,1.7943245,-0.4298676,-3.5012895</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H17N5S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.4789622 0.6780274 -0.3191376</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-4.65373973"
                        y3="1.79623639"
                        z3="-0.55609973">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000043276 -0.000060248 0.000009144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000043329 -0.000016183 -0.000058284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000018810 -0.000016323 0.000034355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000013481 0.000002265 0.000088212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000009223 0.000006185 0.000006879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000011603 -0.000001485 0.000011294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000064416 0.000034128 0.000013522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000023619 -0.000028863 0.000021578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000029796 0.000008187 -0.000003327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000083714 -0.000009134 -0.000052523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000014139 0.000036685 -0.000011541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000069727 0.000000931 0.000055635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000011659 -0.000012224 -0.000062524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000055609 -0.000001017 -0.000039920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000010339 0.000022434 0.000048818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000008432 -0.000027581 -0.000004850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000038978 0.000037572 -0.000074369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000012072 -0.000005053 -0.000000269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000007146 -0.000016963 0.000004558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000008137 0.000000598 -0.000010994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000009330 0.000015055 0.000008724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000053013 0.000075621 -0.000024645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000028505 -0.000051891 0.000014945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000041763 -0.000021546 -0.000009038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000009342 0.000011410 0.000018828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000005048 0.000018932 0.000008079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000008996 0.000000879 0.000007895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000006249 0.000008679 0.000003541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000020517 -0.000008292 0.000021499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001455 -0.000007417 -0.000007690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001385 -0.000001315 0.000022060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000005 0.000010144 -0.000008063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000002774 -0.000003400 -0.000001664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001333 0.000004987 -0.000005549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000009357 0.000008306 0.000003725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000920 0.000000709 0.000000612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000009870 0.000016441 -0.000011258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000014502 -0.000020245 -0.000011860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000026622 -0.000013312 -0.000003634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000000101 0.000002348 -0.000001899</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.38181854"
                        y3="-2.12237093"
                        z3="0.35404299"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.32842154"
                        y3="0.0025458"
                        z3="0.00211147"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.69256432"
                        y3="-0.16340194"
                        z3="-0.1057814"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.8377137"
                        y3="-0.90369718"
                        z3="0.46743086"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.99860907"
                        y3="2.12298452"
                        z3="-0.43512885"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.62464241"
                        y3="-2.85934877"
                        z3="0.50306089"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.53878384"
                        y3="-3.18309001"
                        z3="-0.72505451"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.69535539"
                        y3="-4.27646204"
                        z3="-0.04282851"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.43278857"
                        y3="-0.83189364"
                        z3="0.10269188"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.032193"
                        y3="-0.32763405"
                        z3="0.16047806"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.00652286"
                        y3="0.74308245"
                        z3="0.02009613"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.49337439"
                        y3="-1.62179197"
                        z3="0.44320052"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.40046672"
                        y3="0.38744371"
                        z3="0.18568561"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.89815799"
                        y3="-1.86684519"
                        z3="0.58944483"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.67436239"
                        y3="2.1067547"
                        z3="-0.26692884"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.92991288"
                        y3="1.17350934"
                        z3="-0.34352298"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.40030044"
                        y3="1.40370612"
                        z3="0.05713761"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.67398067"
                        y3="3.07824392"
                        z3="-0.38718438"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.04842719"
                        y3="2.72593221"
                        z3="-0.22435991"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.38100583"
                        y3="-3.27031914"
                        z3="0.89546348"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.93171002"
                        y3="3.43909692"
                        z3="-0.77324028"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.55797995"
                        y3="3.38534602"
                        z3="-0.67129129"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.14798935"
                        y3="-2.68647043"
                        z3="1.45627316"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.19780023"
                        y3="-2.84125941"
                        z3="-1.70806698"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.62574999"
                        y3="-3.20806575"
                        z3="-0.59207213"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.21493232"
                        y3="-5.03708256"
                        z3="0.54638085"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.81142117"
                        y3="-4.62889692"
                        z3="-0.58099474"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.57327639"
                        y3="0.99364291"
                        z3="-0.19512739"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.48082094"
                        y3="-0.81800995"
                        z3="-0.13339554"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.77033945"
                        y3="-2.43163811"
                        z3="0.5495579"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.63053588"
                        y3="2.41550287"
                        z3="-0.39710772"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.44188793"
                        y3="1.09495309"
                        z3="0.18923452"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.4014341"
                        y3="4.11645708"
                        z3="-0.60746509"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.82318802"
                        y3="3.49460431"
                        z3="-0.32078934"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.47859526"
                        y3="-3.27434864"
                        z3="0.97961913"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.94612218"
                        y3="-3.64338488"
                        z3="1.84186045"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.07917126"
                        y3="-3.97658689"
                        z3="0.0991067"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.57684216"
                        y3="4.29411227"
                        z3="-0.95703473"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.89512044"
                        y3="4.24554378"
                        z3="-0.76460272"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2803999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H17N5S/c1-11-10-15(13-4-2-3-5-14(13)19-11)21-16(20-12-6-7-12)22-17-18-8-9-23-17/h2-5,8-10,12,21-22H,6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,16,18,8,9,23,22,13,15,7,12,14,11,10,17,6,5,2,3,4,1/E:(6,7)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.2/rA:40SN2NNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7s8;s2s3s4;s3;s11;s11;s5s12;s5s13;s12;s1s4s6;s14;s16;s18s19;s15;s1;s6s22;s7;s8;s8;s9;s9;s3;s4;s13;s16;s18;s19;s20;s21;s21;s21;s22;s23;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000051239</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-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">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H17N5S)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=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>
                  <atom elementType="S"
                        id="a1"
                        x3="-4.65374"
                        y3="1.79624"
                        z3="-0.5561"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.38182"
                        y3="-2.12237"
                        z3="0.35404"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.32842"
                        y3="0.00255"
                        z3="0.00211"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.69256"
                        y3="-0.1634"
                        z3="-0.10578"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.83771"
                        y3="-0.9037"
                        z3="0.46743"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.99861"
                        y3="2.12298"
                        z3="-0.43513"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.62464"
                        y3="-2.85935"
                        z3="0.50306"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.53878"
                        y3="-3.18309"
                        z3="-0.72506"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.69536"
                        y3="-4.27646"
                        z3="-0.04283"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.43279"
                        y3="-0.83189"
                        z3="0.10269"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.03219"
                        y3="-0.32763"
                        z3="0.16048"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.00652"
                        y3="0.74308"
                        z3="0.0201"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.49337"
                        y3="-1.62179"
                        z3="0.4432"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.40047"
                        y3="0.38744"
                        z3="0.18569"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.89816"
                        y3="-1.86685"
                        z3="0.58945"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.67436"
                        y3="2.10676"
                        z3="-0.26693"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.92991"
                        y3="1.17351"
                        z3="-0.34352"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.4003"
                        y3="1.40371"
                        z3="0.05714"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.67398"
                        y3="3.07824"
                        z3="-0.38718"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.04843"
                        y3="2.72593"
                        z3="-0.22436"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.38101"
                        y3="-3.27032"
                        z3="0.89546"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.93171"
                        y3="3.4391"
                        z3="-0.77324"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.55798"
                        y3="3.38535"
                        z3="-0.67129"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.14799"
                        y3="-2.68647"
                        z3="1.45627"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.1978"
                        y3="-2.84126"
                        z3="-1.70807"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.62575"
                        y3="-3.20807"
                        z3="-0.59207"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.21493"
                        y3="-5.03708"
                        z3="0.54638"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.81142"
                        y3="-4.6289"
                        z3="-0.5810"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.57328"
                        y3="0.99364"
                        z3="-0.19513"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.48082"
                        y3="-0.81801"
                        z3="-0.1334"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.77034"
                        y3="-2.43164"
                        z3="0.54956"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.63054"
                        y3="2.4155"
                        z3="-0.39711"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.44189"
                        y3="1.09495"
                        z3="0.18924"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.40143"
                        y3="4.11646"
                        z3="-0.60747"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.82319"
                        y3="3.4946"
                        z3="-0.32079"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.4786"
                        y3="-3.27435"
                        z3="0.97962"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.94612"
                        y3="-3.64339"
                        z3="1.84186"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.07917"
                        y3="-3.97659"
                        z3="0.09911"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.57684"
                        y3="4.29411"
                        z3="-0.95704"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.89512"
                        y3="4.24554"
                        z3="-0.7646"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
               </bondArray>
               <formula concise="C 17 H 17 N 5 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2803999999998</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/C17H17N5S/c1-11-10-15(13-4-2-3-5-14(13)19-11)21-16(20-12-6-7-12)22-17-18-8-9-23-17/h2-5,8-10,12,21-22H,6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,16,18,8,9,23,22,13,15,7,12,14,11,10,17,6,5,2,3,4,1/E:(6,7)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.2/rA:40SN2NNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7s8;s2s3s4;s3;s11;s11;s5s12;s5s13;s12;s1s4s6;s14;s16;s18s19;s15;s1;s6s22;s7;s8;s8;s9;s9;s3;s4;s13;s16;s18;s19;s20;s21;s21;s21;s22;s23;/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-13818.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=000051239-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">000051239</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">32 14 14 14 14 14 12 12 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">31.9720718 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 2 2 2 2 2 0 0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">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 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">0.000133 0.000041 0.065009 0.016086</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">-4.012073e-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">1914.7650874872</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">632</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">85</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">85</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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="S"
                                 id="a1"
                                 x3="-4.65374"
                                 y3="1.796236"
                                 z3="-0.5561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.381819"
                                 y3="-2.122371"
                                 z3="0.354043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.328422"
                                 y3="0.002546"
                                 z3="0.002111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.692564"
                                 y3="-0.163402"
                                 z3="-0.105781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.837714"
                                 y3="-0.903697"
                                 z3="0.467431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.998609"
                                 y3="2.122985"
                                 z3="-0.435129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.624642"
                                 y3="-2.859349"
                                 z3="0.503061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.538784"
                                 y3="-3.18309"
                                 z3="-0.725055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.695355"
                                 y3="-4.276462"
                                 z3="-0.042829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.432789"
                                 y3="-0.831894"
                                 z3="0.102692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.032193"
                                 y3="-0.327634"
                                 z3="0.160478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.006523"
                                 y3="0.743082"
                                 z3="0.020096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.493374"
                                 y3="-1.621792"
                                 z3="0.443201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.400467"
                                 y3="0.387444"
                                 z3="0.185686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.898158"
                                 y3="-1.866845"
                                 z3="0.589445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.674362"
                                 y3="2.106755"
                                 z3="-0.266929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.929913"
                                 y3="1.173509"
                                 z3="-0.343523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.4003"
                                 y3="1.403706"
                                 z3="0.057138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.673981"
                                 y3="3.078244"
                                 z3="-0.387184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.048427"
                                 y3="2.725932"
                                 z3="-0.22436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.381006"
                                 y3="-3.270319"
                                 z3="0.895463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.93171"
                                 y3="3.439097"
                                 z3="-0.77324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.55798"
                                 y3="3.385346"
                                 z3="-0.671291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.147989"
                                 y3="-2.68647"
                                 z3="1.456273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.1978"
                                 y3="-2.841259"
                                 z3="-1.708067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.62575"
                                 y3="-3.208066"
                                 z3="-0.592072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.214932"
                                 y3="-5.037083"
                                 z3="0.546381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.811421"
                                 y3="-4.628897"
                                 z3="-0.580995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.573276"
                                 y3="0.993643"
                                 z3="-0.195127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.480821"
                                 y3="-0.81801"
                                 z3="-0.133396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.770339"
                                 y3="-2.431638"
                                 z3="0.549558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.630536"
                                 y3="2.415503"
                                 z3="-0.397108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.441888"
                                 y3="1.094953"
                                 z3="0.189235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.401434"
                                 y3="4.116457"
                                 z3="-0.607465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.823188"
                                 y3="3.494604"
                                 z3="-0.320789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.478595"
                                 y3="-3.274349"
                                 z3="0.979619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.946122"
                                 y3="-3.643385"
                                 z3="1.84186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.079171"
                                 y3="-3.976587"
                                 z3="0.099107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.576842"
                                 y3="4.294112"
                                 z3="-0.957035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.89512"
                                 y3="4.245544"
                                 z3="-0.764603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 17 N 5 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2803999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H17N5S/c1-11-10-15(13-4-2-3-5-14(13)19-11)21-16(20-12-6-7-12)22-17-18-8-9-23-17/h2-5,8-10,12,21-22H,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,16,18,8,9,23,22,13,15,7,12,14,11,10,17,6,5,2,3,4,1/E:(6,7)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.2/rA:40SN2NNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7s8;s2s3s4;s3;s11;s11;s5s12;s5s13;s12;s1s4s6;s14;s16;s18s19;s15;s1;s6s22;s7;s8;s8;s9;s9;s3;s4;s13;s16;s18;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 5.185490 0.000000 4.715644 2.397660 0.000000 2.808768 2.401468 2.372414 0.000000 8.968949 5.361114 4.288880 6.597055 0.000000 2.677895 4.361911 2.734404 2.411972 6.636120 0.000000 5.187825 1.452567 3.703245 2.764676 6.751880 5.108402 0.000000 5.105425 2.634782 4.580772 3.196577 7.812194 5.532687 1.564843 0.000000 6.401280 2.554015 4.890225 4.113543 7.370000 6.449207 1.520265 1.540217 0.000000 4.208990 1.315715 1.387816 1.441310 5.283597 3.056258 2.385662 3.263204 3.671553 0.000000 6.111803 3.014300 1.409032 3.737871 2.880454 3.942847 4.460873 5.461834 5.434077 2.516695 0.000000 6.767587 4.450079 2.449630 4.787377 2.503048 4.260569 5.887143 6.835240 6.878040 3.783681 1.454462 0.000000 7.104121 2.919805 2.480318 4.466583 2.451974 5.195071 4.300370 5.396766 4.982866 3.049970 1.402664 2.456617 0.000000 8.210066 5.403497 3.753193 6.124819 1.391981 5.705045 6.851593 7.856931 7.678755 4.985382 2.474004 1.448095 2.782148 0.000000 8.471222 4.294055 3.774971 5.885680 1.351039 6.398970 5.611938 6.700346 6.123186 4.479414 2.456625 2.816184 1.433477 2.344601 0.000000 6.342312 5.254651 2.917400 4.924391 3.779180 3.676856 6.613358 7.441050 7.738870 4.292629 2.553685 1.432591 3.799882 2.477969 4.245062 0.000000 1.845144 3.707562 2.873738 1.378473 7.125532 1.333125 4.132050 4.415455 5.463297 2.542072 4.266817 4.968489 5.291324 6.400912 6.639322 4.698528 0.000000 9.083269 6.778958 4.932250 7.265748 2.410177 6.457997 8.229356 9.202151 9.089699 6.246992 3.788451 2.483539 4.213419 1.431426 3.638171 2.833732 7.344763 0.000000 7.440939 6.636665 4.315773 6.275927 4.235622 4.769478 8.007681 8.827056 9.112631 5.691636 3.820393 2.462592 4.916677 2.845411 5.045589 1.399103 5.918915 2.445747 0.000000 8.757973 7.302613 5.159935 7.335071 3.700970 6.080675 8.732374 9.629798 9.723429 6.542845 4.309296 2.856716 5.086908 2.460999 4.804061 2.453849 7.149926 1.396903 1.428194 0.000000 9.609066 4.929039 5.026886 6.895192 2.447998 7.732946 6.032469 7.107544 6.230159 5.454083 3.836212 4.331612 2.546632 3.726042 1.515430 5.759923 7.817314 4.856775 6.515314 6.136325 0.000000 1.807614 6.221144 5.039319 3.867684 8.986828 2.362911 6.558033 6.634009 7.848052 5.025259 6.300827 6.569664 7.518235 7.999559 8.755400 5.784421 2.514188 8.617119 6.626795 8.030720 10.063630 0.000000 2.632632 5.724475 4.107035 3.596043 7.784438 1.400794 6.354507 6.641477 7.688767 4.432857 5.231386 5.319235 6.536589 6.724947 7.677526 4.439710 2.266713 7.271531 5.248661 6.654261 9.056718 1.378556 0.000000 5.139220 2.156960 4.158768 3.002215 7.277097 5.294274 1.101087 2.271023 2.231649 2.865928 4.971631 6.355582 4.868481 7.344768 6.162716 7.014236 4.264535 8.698493 8.397952 9.160078 6.578994 6.565632 6.460773 0.000000 4.995313 2.840226 4.386943 3.161250 7.614814 5.263283 2.284278 1.095185 2.255056 3.229808 5.263327 6.551261 5.303034 7.586037 6.587014 7.092086 4.248777 8.880698 8.441745 9.257581 7.088240 6.391823 6.344674 3.168515 0.000000 5.004510 3.549219 5.397046 3.639185 8.835320 5.945301 2.307673 1.095355 2.273667 4.040283 6.393398 7.744247 6.405602 8.829086 7.733308 8.248906 4.704874 10.156746 9.635650 10.516125 8.144003 6.685753 6.910501 2.579061 1.849063 0.000000 7.069645 3.448600 5.833184 4.944790 8.175019 7.328668 2.256733 2.271282 1.093468 4.588737 6.353417 7.807104 5.817474 8.562657 6.886373 8.694889 6.280495 9.985734 10.070222 10.659026 6.837376 8.608182 8.535316 2.521461 3.147137 2.575225 0.000000 7.025790 2.709525 4.897914 4.576340 6.847557 6.756051 2.228858 2.257187 1.093239 3.876599 5.209298 6.617867 4.584030 7.274287 5.583815 7.590674 5.913995 8.682453 8.919440 9.410553 5.566593 8.344166 8.049447 3.116071 2.527447 3.152670 1.845924 0.000000 4.174284 3.265712 1.039774 2.416220 4.847238 1.834281 4.420533 5.149773 5.683346 2.039619 2.109445 2.600858 3.393966 4.037713 4.566048 2.509193 2.368145 4.996824 3.863564 4.935769 5.916680 4.194465 3.144205 4.785342 4.887084 5.851023 6.625544 5.770169 0.000000 2.896325 2.518881 3.260260 1.024999 7.343656 3.307181 2.303299 2.438652 3.547682 2.061641 4.549080 5.707146 5.071602 6.993358 6.504916 5.928574 2.076969 8.190506 7.288813 8.322102 7.359147 4.328471 4.336954 2.475675 2.579385 2.689538 4.281749 4.184507 3.426327 0.000000 6.965489 2.183038 2.726211 4.191188 3.427847 5.420449 3.422133 4.556079 3.970558 2.759102 2.155640 3.447800 1.090845 3.872622 2.201862 4.699034 5.242761 5.303674 5.904247 6.159979 2.763805 7.637054 6.812157 4.029934 4.583753 5.569913 4.761380 3.573735 3.753985 4.598106 0.000000 5.322813 5.020568 2.627040 4.216470 4.695797 2.645641 6.263430 6.988206 7.481274 3.879781 2.827902 2.205537 4.213118 3.482124 4.945089 1.096287 3.771236 3.929528 2.148253 3.436304 6.447046 4.690768 3.344010 6.613804 6.633876 7.700070 8.439125 7.457918 1.873939 5.237214 4.940698 0.000000 10.147366 7.545947 5.875785 8.236492 2.577861 7.537087 8.989099 9.989497 9.752983 7.140127 4.633572 3.457478 4.799580 2.160551 3.924663 3.927605 8.389103 1.094387 3.453551 2.184694 4.878688 9.710083 8.365662 9.470509 9.681825 10.976509 10.614610 9.271796 6.028283 9.131169 5.864303 5.023620 0.000000 7.427082 7.359380 4.974732 6.672158 5.331064 4.833633 8.669289 9.411876 9.835505 6.300140 4.713226 3.453903 5.903895 3.941154 6.122028 2.164140 6.095397 3.434557 1.095761 2.189273 7.601501 6.371421 5.013420 9.018588 8.998475 10.150379 10.801029 9.707217 4.332538 7.692505 6.846658 2.464462 4.359883 0.000000 9.630783 8.396899 6.232000 8.361445 4.575751 6.959262 9.824542 10.708763 10.816433 7.618082 5.404883 3.952300 6.152142 3.454721 5.768830 3.441530 8.093119 2.166453 2.190172 1.095632 7.023058 8.766757 7.390293 10.242231 10.315229 11.588003 11.753852 10.491759 5.949153 9.358970 7.232111 4.329967 2.530067 2.516700 0.000000 10.557879 6.005235 5.899235 7.891870 2.508596 8.549088 7.131291 8.197110 7.315408 6.455931 4.607799 4.813686 3.454017 3.898900 2.151995 6.194666 8.741861 4.768784 6.743902 6.134980 1.100818 10.903032 9.828043 7.664045 8.144830 9.239248 7.904763 6.620772 6.716933 8.403851 3.827045 7.005523 4.543505 7.839480 6.901343 0.000000 9.648709 4.822671 5.234513 6.906400 3.192159 7.930074 5.782777 6.989630 5.981563 5.486716 4.181432 4.841773 2.855444 4.381429 2.174152 6.255276 7.906083 5.547341 7.086818 6.786202 1.106332 10.212976 9.274380 6.180821 7.140950 7.965348 6.448197 5.429151 6.167455 7.293146 2.805781 6.861854 5.604629 8.155429 7.690989 1.796697 0.000000 9.672264 4.837721 5.239714 6.920642 3.186488 7.954498 5.826224 6.716116 5.784049 5.499717 4.184345 4.840671 2.859757 4.376699 2.173524 6.254160 7.926443 5.540279 7.083170 6.779959 1.106391 10.242354 9.304249 6.502601 6.629873 7.773941 6.398472 4.980556 6.174960 7.284515 2.814335 6.863006 5.595630 8.152051 7.683528 1.796337 1.779301 0.000000 2.531017 7.286862 6.114456 4.913712 9.992551 3.410786 7.557445 7.552478 8.822160 6.106065 7.353274 7.543560 8.591048 8.955743 9.809415 6.658703 3.581471 9.485361 7.374110 8.797231 11.134618 1.086750 2.232333 7.522912 7.306116 7.511209 9.549150 9.349281 5.244248 5.292772 8.723410 5.564124 10.579391 6.989284 9.455400 11.959648 11.288607 11.319648 0.000000 3.694938 6.485768 4.587529 4.528661 7.803716 2.150470 7.253873 7.608403 8.589873 5.171685 5.508075 5.301491 6.882319 6.620516 7.884812 4.190859 3.268869 6.955833 4.730932 6.158477 9.331748 2.190463 1.089968 7.386121 7.267040 7.939925 9.467193 8.876735 3.556183 5.343449 7.308656 3.140548 8.041624 4.301364 6.774699 10.010761 9.615949 9.648472 2.689056 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H17N5S</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="S"
                                 id="a1"
                                 x3="-4.469057"
                                 y3="-1.498044"
                                 z3="-0.105122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.923637"
                                 y3="2.284042"
                                 z3="-0.228149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.021675"
                                 y3="0.069065"
                                 z3="-0.057506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.373441"
                                 y3="0.371915"
                                 z3="-0.133848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.211805"
                                 y3="0.756045"
                                 z3="-0.043748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.835271"
                                 y3="-1.977251"
                                 z3="-0.036889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.106337"
                                 y3="3.111742"
                                 z3="-0.389654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.11291"
                                 y3="3.342624"
                                 z3="0.786032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.152715"
                                 y3="4.454108"
                                 z3="0.322462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.066094"
                                 y3="0.978587"
                                 z3="-0.146908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.363342"
                                 y3="0.328088"
                                 z3="-0.055021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.262254"
                                 y3="-0.811965"
                                 z3="0.0327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.916764"
                                 y3="1.614693"
                                 z3="-0.131422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.68243"
                                 y3="-0.528987"
                                 z3="0.034131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.340057"
                                 y3="1.785093"
                                 z3="-0.123884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.833025"
                                 y3="-2.17622"
                                 z3="0.115712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.702382"
                                 y3="-0.965949"
                                 z3="-0.087987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.610685"
                                 y3="-1.615303"
                                 z3="0.119225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.764211"
                                 y3="-3.217167"
                                 z3="0.198239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.164567"
                                 y3="-2.936568"
                                 z3="0.200303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.922983"
                                 y3="3.181413"
                                 z3="-0.207651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.858433"
                                 y3="-3.197973"
                                 z3="-0.035467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.480278"
                                 y3="-3.220439"
                                 z3="-0.01096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.546659"
                                 y3="3.089204"
                                 z3="-1.398615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.883915"
                                 y3="2.863375"
                                 z3="1.743796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.179825"
                                 y3="3.453089"
                                 z3="0.564014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.573939"
                                 y3="5.312072"
                                 z3="-0.208707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.30558"
                                 y3="4.681559"
                                 z3="0.974996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.335994"
                                 y3="-0.92086"
                                 z3="-0.008704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.125083"
                                 y3="1.067548"
                                 z3="-0.091978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.250708"
                                 y3="2.476113"
                                 z3="-0.196747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.766732"
                                 y3="-2.430906"
                                 z3="0.115396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.674932"
                                 y3="-1.360236"
                                 z3="0.117454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.417712"
                                 y3="-4.254775"
                                 z3="0.261481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.885156"
                                 y3="-3.759316"
                                 z3="0.26547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.022301"
                                 y3="3.125238"
                                 z3="-0.195648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.59886"
                                 y3="3.693197"
                                 z3="-1.133389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.585789"
                                 y3="3.80416"
                                 z3="0.642401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.562256"
                                 y3="-4.02582"
                                 z3="-0.017309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.875493"
                                 y3="-4.126306"
                                 z3="0.029932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 17 N 5 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2803999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H17N5S/c1-11-10-15(13-4-2-3-5-14(13)19-11)21-16(20-12-6-7-12)22-17-18-8-9-23-17/h2-5,8-10,12,21-22H,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,16,18,8,9,23,22,13,15,7,12,14,11,10,17,6,5,2,3,4,1/E:(6,7)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.2/rA:40SN2NNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7s8;s2s3s4;s3;s11;s11;s5s12;s5s13;s12;s1s4s6;s14;s16;s18s19;s15;s1;s6s22;s7;s8;s8;s9;s9;s3;s4;s13;s16;s18;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2955796 0.1671973 0.1078314</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= 15576 NPrTT= 79139 LenC2= 13264 LenP2D= 41229.</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= 272 RedAO= T EigKep= 5.91D-04 NBF= 272</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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= 263 264 264 264 264 MxSgAt= 40 MxSgA2= 40.</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">-1328.06877373868</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1327.48920196450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.579571774180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.07226096258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.583058998084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.41464270171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.342381739133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.44115335539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026510653674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.47668145124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035528095855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.48047121948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003789768237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.48094336899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000472149515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.48103630891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092939914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.48104727590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010966986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.48116883154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000121555644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.48116872660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000104935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.48116920559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000478986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.48116932050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000114908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.48116935634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.48116935941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.48116935958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.48116935958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1328.48116935960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-1328.48116936</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.322950525887e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.938466972874e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.372270190140e+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=699680122.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      244294 IEndB=      244294 NGot=   939524096 MDV=   250017047</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   250017047 LenY=   249942622</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=  37128 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=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 939523420 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=699447797.</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= 37128 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 8.53D+02 1.23D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 2.77D+02 3.04D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 1.26D+00 1.54D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 1.34D-03 5.34D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">95 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 2.33D-07 4.58D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.35D-11 3.42D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 2.94D-15 7.82D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 593 with 123 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 258.03 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">329.428 -3.706 337.542 0.558 -6.708 107.123</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">608.648 -0.831 684.805 3.442 -25.294 172.718</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">PT4248.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-16T03:28:02.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="85">-88.14675 -14.07119 -14.03550 -14.03183 -13.98706 -13.97299 -10.02968 -10.02480 -9.96103 -9.95676 -9.95371 -9.94916 -9.93078 -9.92844 -9.91535 -9.91514 -9.90674 -9.90462 -9.90347 -9.90182 -9.89504 -9.88652 -9.87501 -7.74805 -5.77008 -5.76577 -5.75900 -0.95210 -0.90807 -0.86398 -0.84503 -0.83699 -0.77260 -0.76206 -0.75725 -0.71745 -0.69326 -0.68675 -0.66349 -0.62780 -0.61783 -0.59027 -0.57429 -0.56092 -0.55149 -0.54474 -0.53955 -0.50620 -0.50548 -0.48241 -0.47288 -0.46507 -0.45133 -0.44396 -0.44270 -0.42632 -0.41992 -0.40145 -0.39898 -0.39332 -0.38196 -0.37729 -0.37071 -0.36492 -0.35871 -0.35187 -0.34402 -0.34198 -0.33216 -0.32154 -0.31125 -0.30768 -0.30370 -0.29547 -0.28616 -0.28124 -0.27517 -0.26611 -0.26018 -0.22170 -0.21313 -0.20785 -0.20397 -0.18519 -0.18275</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="187">-0.08026 -0.06347 -0.04831 -0.03625 -0.02448 -0.00467 0.00658 0.02161 0.04684 0.05526 0.07471 0.07916 0.08643 0.09328 0.10366 0.11051 0.11442 0.11982 0.12129 0.12801 0.13344 0.14173 0.14216 0.14901 0.15718 0.16693 0.17006 0.17578 0.18521 0.20035 0.20532 0.20663 0.21433 0.21716 0.22426 0.22707 0.23272 0.23802 0.24699 0.25020 0.25496 0.25738 0.26206 0.26455 0.26773 0.26824 0.27250 0.27873 0.28027 0.28119 0.28549 0.29263 0.29915 0.30341 0.30553 0.31137 0.32413 0.32697 0.33232 0.33457 0.33999 0.34317 0.34892 0.35471 0.35783 0.36415 0.36978 0.37193 0.37207 0.37737 0.38087 0.38562 0.39477 0.40133 0.40638 0.40969 0.41241 0.41746 0.42402 0.42571 0.43331 0.43467 0.44529 0.45474 0.45651 0.45937 0.47073 0.49270 0.49752 0.50194 0.51490 0.53367 0.54895 0.56181 0.56975 0.57251 0.57998 0.58940 0.59443 0.60430 0.61124 0.62967 0.63907 0.64378 0.67448 0.67853 0.68827 0.68851 0.70638 0.73185 0.74491 0.76397 0.76537 0.77632 0.78888 0.80579 0.82028 0.82792 0.85213 0.85568 0.88384 0.89876 0.90629 0.91082 0.91855 0.95610 0.96340 0.97184 0.99518 1.00436 1.01815 1.02565 1.05735 1.07429 1.07922 1.09861 1.10479 1.11215 1.11949 1.13805 1.14718 1.16678 1.17083 1.17725 1.19192 1.20250 1.23675 1.24418 1.25611 1.28629 1.29439 1.31812 1.39971 1.42019 1.42068 1.46490 1.49711 1.51008 1.53475 1.54547 5.05959 5.08139 5.16323 7.36517 22.30458 22.35461 22.40053 22.43450 22.47700 22.50216 22.57024 22.57964 22.58526 22.60613 22.61531 22.63228 22.65251 22.69773 22.71346 22.76553 22.79487 31.45618 31.48809 31.54129 31.56546 31.58446 191.61798</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">S N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">0.257823 -0.111565 -0.501306 -0.387254 -0.057420 -0.158771 -0.269514 -0.542586 -0.489321 0.244056 0.363063 0.218347 -0.426341 -0.082309 0.128536 -0.328211 -0.113741 -0.330661 -0.291337 -0.231517 -0.793877 -0.495573 -0.121498 0.268264 0.254761 0.239455 0.232788 0.250608 0.406722 0.367567 0.321061 0.228477 0.261238 0.221988 0.228134 0.249126 0.227046 0.225779 0.274942 0.263019</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">S N N N N N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.257823 -0.111565 -0.094584 -0.019687 -0.057420 -0.158771 -0.001249 -0.048370 -0.005925 0.244056 0.363063 0.218347 -0.105280 -0.082309 0.128536 -0.099734 -0.113741 -0.069423 -0.069349 -0.003383 -0.091925 -0.220631 0.141521</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">-2.53036301e+00 -5.51244345e-01 1.62627860e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.29427618e+02 -3.70622919e+00 3.37542269e+02 5.58334914e-01 -6.70804348e+00 1.07123096e+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">-5.7195 -0.0008 -0.0008 0.0013 0.7196 5.4371 20.4023 34.8961 44.7030</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="114">20.3566 34.8752 44.6871 61.1895 64.8299 68.1491 91.8023 99.4904 113.1165 134.4311 160.0369 180.6610 200.7001 227.9213 244.9650 262.0544 279.8405 309.1282 313.7276 415.7495 432.0334 441.4666 466.0565 480.9351 493.2107 521.9800 524.8910 533.9059 586.5537 591.7228 600.7680 617.3955 639.4792 659.6239 673.4473 680.8739 688.3972 701.0222 747.3067 765.6989 782.2703 787.2836 788.8527 807.8541 814.1278 845.1074 861.8688 863.9353 867.1938 890.7117 900.8534 915.6663 943.6876 960.3648 968.2977 991.4523 993.8831 1010.6362 1030.7809 1038.7234 1043.2552 1046.7169 1065.7454 1081.3521 1095.8033 1106.1029 1127.8039 1138.6691 1170.4397 1175.1685 1192.5571 1200.0432 1238.7300 1252.1686 1272.8686 1279.8744 1291.0412 1338.4741 1350.5510 1379.8528 1390.2869 1392.9221 1425.1880 1427.2629 1445.8132 1450.5856 1461.5754 1463.7039 1466.2962 1492.8406 1505.2334 1545.4405 1550.5278 1580.1227 1615.4037 1630.8480 1663.7288 2980.3515 3051.6933 3057.6503 3085.4557 3108.2554 3115.8395 3117.8815 3133.3893 3151.1358 3168.8570 3180.2023 3188.4024 3190.8523 3205.0153 3217.7528 3259.5726 3487.6333</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">4.9759 6.2931 3.1023 4.5437 3.8250 1.2847 3.6612 3.0393 4.8816 4.2239 5.2294 4.7449 6.0989 5.6066 5.4219 5.3308 3.4759 3.6761 4.7177 3.8808 5.6798 3.4483 5.5012 4.0974 4.4093 3.1414 5.5473 6.8278 2.6353 2.2693 4.7783 4.2406 5.4590 3.4078 5.4311 6.4963 3.4484 1.3023 3.1816 1.4483 4.5406 1.3734 2.5935 1.5694 6.8998 4.2556 1.6529 3.6263 1.4849 3.1156 1.2467 3.8847 1.2806 1.3517 3.9617 1.3225 2.1618 2.3560 2.3498 1.2366 2.0329 1.5957 1.1484 1.7428 1.3082 1.9638 1.8031 2.1772 1.3487 1.3431 1.5560 2.0282 2.7887 2.0722 2.4619 1.7355 2.3714 2.2561 2.5565 1.7244 2.7371 4.8917 2.0242 1.1089 1.6174 2.1312 1.3821 1.5016 1.0495 4.7508 3.1172 7.6306 6.5916 4.7841 4.2992 4.4188 1.8203 1.0379 1.0866 1.0970 1.0535 1.0597 1.0983 1.0864 1.0893 1.0948 1.0990 1.0931 1.0831 1.1171 1.0929 1.1160 1.1015 1.0768</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.79" size="3">-0.000002285 0.000009683 -0.000004240</array>
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                        id="a3"
                        x3="-0.328422"
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                        id="a4"
                        x3="-2.692564"
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                        z3="-0.105781"/>
                  <atom elementType="N"
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                  <atom elementType="N"
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                        x3="-1.998609"
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                        z3="0.503061"/>
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                        x3="-3.538784"
                        y3="-3.18309"
                        z3="-0.725055"/>
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                        x3="-2.695355"
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                        z3="-0.042829"/>
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                        id="a11"
                        x3="1.032193"
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                        z3="0.160478"/>
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                        id="a12"
                        x3="2.006523"
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                        z3="0.020096"/>
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                        x3="1.493374"
                        y3="-1.621792"
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                        id="a14"
                        x3="3.400467"
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                        z3="0.185686"/>
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                        x3="2.898158"
                        y3="-1.866845"
                        z3="0.589445"/>
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                        z3="-0.266929"/>
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                        y3="1.403706"
                        z3="0.057138"/>
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                        z3="-0.387184"/>
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                        z3="-0.22436"/>
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                        x3="-3.1978"
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                        z3="-1.708067"/>
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                        x3="-4.62575"
                        y3="-3.208066"
                        z3="-0.592072"/>
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                        id="a27"
                        x3="-3.214932"
                        y3="-5.037083"
                        z3="0.546381"/>
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                        id="a28"
                        x3="-1.811421"
                        y3="-4.628897"
                        z3="-0.580995"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.573276"
                        y3="0.993643"
                        z3="-0.195127"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.480821"
                        y3="-0.81801"
                        z3="-0.133396"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.770339"
                        y3="-2.431638"
                        z3="0.549558"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.630536"
                        y3="2.415503"
                        z3="-0.397108"/>
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                        id="a33"
                        x3="5.441888"
                        y3="1.094953"
                        z3="0.189235"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.401434"
                        y3="4.116457"
                        z3="-0.607465"/>
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                        id="a35"
                        x3="4.823188"
                        y3="3.494604"
                        z3="-0.320789"/>
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                        id="a36"
                        x3="4.478595"
                        y3="-3.274349"
                        z3="0.979619"/>
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                        id="a37"
                        x3="2.946122"
                        y3="-3.643385"
                        z3="1.84186"/>
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                        id="a38"
                        x3="3.079171"
                        y3="-3.976587"
                        z3="0.099107"/>
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                        id="a39"
                        x3="-4.576842"
                        y3="4.294112"
                        z3="-0.957035"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.89512"
                        y3="4.245544"
                        z3="-0.764603"/>
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               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2803999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H17N5S/c1-11-10-15(13-4-2-3-5-14(13)19-11)21-16(20-12-6-7-12)22-17-18-8-9-23-17/h2-5,8-10,12,21-22H,6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,16,18,8,9,23,22,13,15,7,12,14,11,10,17,6,5,2,3,4,1/E:(6,7)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.2/rA:40SN2NNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7s8;s2s3s4;s3;s11;s11;s5s12;s5s13;s12;s1s4s6;s14;s16;s18s19;s15;s1;s6s22;s7;s8;s8;s9;s9;s3;s4;s13;s16;s18;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
