<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000090267</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-Jun-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="Cl"
                        id="a1"
                        x3="-8.7818"
                        y3="2.3271"
                        z3="-1.3517"/>
                  <atom elementType="S"
                        id="a2"
                        x3="3.6141"
                        y3="-2.3263"
                        z3="-1.0048"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.1314"
                        y3="-3.4004"
                        z3="-0.1840"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.5966"
                        y3="-2.4330"
                        z3="-2.4481"/>
                  <atom elementType="O" id="a5" x3="6.1240" y3="5.2459" z3="0.4751"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.3885"
                        y3="-0.8637"
                        z3="-0.5647"/>
                  <atom elementType="N" id="a7" x3="4.9862" y3="1.7401" z3="0.4988"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.9251"
                        y3="-1.1552"
                        z3="0.8127"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-2.7776"
                        y3="-0.5178"
                        z3="0.0047"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.6020"
                        y3="-0.6656"
                        z3="0.8972"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.8470"
                        y3="0.3673"
                        z3="-1.2074"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.5328"
                        y3="0.5255"
                        z3="1.1199"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.7923"
                        y3="1.5385"
                        z3="-0.9440"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.8644"
                        y3="2.8833"
                        z3="0.7447"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.9696"
                        y3="-1.9788"
                        z3="-0.4653"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.2471"
                        y3="4.1614"
                        z3="0.1997"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.5961"
                        y3="-2.3086"
                        z3="0.8272"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.0796"
                        y3="-1.3821"
                        z3="-1.3435"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.6113"
                        y3="-1.4339"
                        z3="0.3815"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.3977"
                        y3="-1.4587"
                        z3="2.1257"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.8135"
                        y3="-0.9090"
                        z3="2.0928"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.2966"
                        y3="-2.0343"
                        z3="1.2535"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.2198"
                        y3="-1.1077"
                        z3="-0.9170"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.8643"
                        y3="-0.3580"
                        z3="0.6947"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.0613"
                        y3="0.2945"
                        z3="0.1962"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.1845"
                        y3="0.4174"
                        z3="1.0161"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.0922"
                        y3="0.8026"
                        z3="-1.1040"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-7.3344"
                        y3="1.0457"
                        z3="0.5378"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.2419"
                        y3="1.4312"
                        z3="-1.5824"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-7.3630"
                        y3="1.5528"
                        z3="-0.7613"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.6484"
                        y3="-0.4836"
                        z3="1.4036"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.0674"
                        y3="-1.5547"
                        z3="1.3342"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.7623"
                        y3="0.2198"
                        z3="-2.2891"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.8601"
                        y3="0.6143"
                        z3="-0.8029"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.6451"
                        y3="0.6769"
                        z3="2.2002"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.5275"
                        y3="0.2973"
                        z3="0.7140"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.3213"
                        y3="2.4027"
                        z3="-1.4196"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.7527"
                        y3="1.3606"
                        z3="-1.4459"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.0241"
                        y3="3.0129"
                        z3="1.8230"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.8606"
                        y3="2.7309"
                        z3="0.3080"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.1073"
                        y3="4.1613"
                        z3="-0.8830"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.2845"
                        y3="4.3739"
                        z3="0.6758"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.2882"
                        y3="-2.7741"
                        z3="1.5223"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.3643"
                        y3="-1.1193"
                        z3="-2.3577"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.4078"
                        y3="-2.5359"
                        z3="2.3273"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.8174"
                        y3="-0.9546"
                        z3="2.9071"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.9536"
                        y3="-0.1200"
                        z3="2.8372"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.5534"
                        y3="-1.7024"
                        z3="2.2326"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.0310"
                        y3="-2.3043"
                        z3="2.2712"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.9006"
                        y3="-0.6403"
                        z3="-1.6234"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.9660"
                        y3="5.0662"
                        z3="0.0229"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.2038"
                        y3="0.0369"
                        z3="2.0328"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.2327"
                        y3="0.7215"
                        z3="-1.7643"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-8.2009"
                        y3="1.1333"
                        z3="1.1883"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-6.2502"
                        y3="1.8214"
                        z3="-2.5969"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a51" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
               </bondArray>
               <formula concise="C 21 H 25 Cl 1 N 4 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">423.7676999999997</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/C21H25ClN4O3S/c22-18-3-1-17(2-4-18)21-9-10-26(23-21)19-5-7-20(8-6-19)30(28,29)25-13-11-24(12-14-25)15-16-27/h1-8,27H,9-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,28,29,22,23,17,18,21,20,12,13,10,11,14,16,25,30,19,15,24,1,9,7,6,8,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.3,21.3,23.2,28.1,29.1/rA:55ClSO1O1ONNNN2CCCCCC3CC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;;;s8;s6;s6;s7s10;s7s11;s7;s2;s5s14;s15;s15;s8;s8;s20;s17s19;s18s19;s9s21;s24;s25;s25;s26;s27;s1s28s29;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s18;s20;s20;s21;s21;s22;s23;s5;s26;s27;s28;s29;/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-16637.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=000090267.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">000090267</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">35 32 16 16 16 14 14 14 14 12 12 12 12 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 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="55">3 0 0 0 0 2 2 2 2 0 0 0 0 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 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">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 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="58">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 2 2 2 2 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 23 24 25 25 26 26 27 27 28 28 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">30 3 4 6 15 16 51 10 11 12 13 14 9 19 20 24 12 31 32 13 33 34 35 36 37 38 16 39 40 17 18 41 42 22 43 23 44 22 23 21 45 46 24 47 48 49 50 25 26 27 28 52 29 53 30 54 30 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.7208 1.4474 1.4473 1.7125 1.7653 1.4216 0.9725 1.4906 1.4905 1.4696 1.4697 1.4624 1.3364 1.4106 1.4281 1.2971 1.528 1.095 1.0946 1.528 1.095 1.0948 1.0966 1.0983 1.0931 1.0981 1.5204 1.0977 1.0983 1.3852 1.3854 1.0917 1.0947 1.3949 1.0858 1.3949 1.0857 1.3947 1.3949 1.5191 1.0959 1.0961 1.5036 1.0937 1.0938 1.0859 1.0867 1.4516 1.396 1.3963 1.3949 1.0857 1.3949 1.0869 1.3949 1.087 1.3949 1.087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="104">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">3 3 3 4 4 6 16 2 2 10 12 12 13 9 9 19 8 6 6 6 12 12 31 6 6 6 13 13 33 7 7 7 10 10 35 7 7 7 11 11 37 7 7 7 16 16 39 2 2 17 5 5 5 14 14 41 15 15 22 15 15 23 8 8 22 8 8 8 21 21 45 20 20 20 24 24 47 17 17 19 18 18 19 9 9 21 24 24 26 25 25 28 25 25 29 26 26 30 27 27 30 1 1 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">2 2 2 2 2 2 5 6 6 6 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">4 6 15 6 15 15 51 10 11 11 13 14 14 19 20 20 24 12 31 32 31 32 32 13 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 16 39 40 39 40 40 17 18 18 14 41 42 41 42 42 22 43 43 23 44 44 22 23 23 21 45 46 45 46 46 24 47 48 47 48 48 19 49 49 19 50 50 21 25 25 26 27 27 28 52 52 29 53 53 30 54 54 30 55 55 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">121.0048 109.0532 107.8012 108.948 107.9395 100.0553 107.6394 115.4877 115.4851 111.4173 110.5241 110.5889 110.5814 120.2365 116.4971 123.182 105.7575 109.4988 110.5439 110.1513 109.4847 108.421 108.7037 109.5093 110.0481 110.7631 108.7477 108.7273 109.0049 110.8603 109.8964 110.6329 108.2753 109.6261 107.4582 110.855 112.0575 110.8257 105.3325 109.7612 107.8217 110.6743 110.1712 111.6756 108.1756 110.0215 105.9614 119.3064 119.3084 121.3852 108.7482 105.7352 108.0627 114.043 111.3639 108.5866 119.3104 121.8402 118.8492 119.2977 121.8667 118.8355 120.0162 119.9849 119.9989 102.2167 112.3995 112.4883 110.552 110.0252 109.0126 100.616 111.4489 111.419 111.3559 111.2098 110.4634 120.0023 117.7361 122.2616 120.0055 117.9988 121.9956 114.9081 124.3011 120.7907 120.0887 120.1064 119.8048 120.1002 122.2361 117.6637 120.1043 121.403 118.4927 120.0 119.2233 120.7767 119.9876 119.2189 120.7935 120.0024 119.9944 120.0032</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="153">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="153">3 3 4 4 15 15 3 3 4 4 6 6 51 51 51 2 2 2 11 11 11 2 2 2 10 10 10 13 13 13 14 14 14 12 12 12 14 14 14 12 12 12 13 13 13 19 20 9 9 20 20 9 9 9 19 19 19 8 8 6 6 6 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 39 39 39 40 40 40 2 2 18 18 2 2 17 17 15 15 43 43 15 15 44 44 8 8 23 23 8 8 22 22 8 8 8 45 45 45 46 46 46 20 20 47 47 48 48 9 9 21 21 24 24 27 27 24 24 26 26 25 25 52 52 25 25 53 53 26 26 54 54 27 27 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="153">2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="153">6 6 6 6 6 6 15 15 15 15 15 15 16 16 16 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 9 19 19 19 19 20 20 20 20 20 20 24 24 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="153">10 11 10 11 10 11 17 18 17 18 17 18 14 41 42 12 31 32 12 31 32 13 33 34 13 33 34 10 35 36 10 35 36 11 37 38 11 37 38 16 39 40 16 39 40 24 24 22 23 22 23 21 45 46 21 45 46 21 25 7 35 36 7 35 36 7 35 36 7 37 38 7 37 38 7 37 38 5 41 42 5 41 42 5 41 42 22 43 22 43 23 44 23 44 19 49 19 49 19 50 19 50 17 49 17 49 18 50 18 50 24 47 48 24 47 48 24 47 48 9 25 9 25 9 25 26 27 26 27 28 52 28 52 29 53 29 53 30 54 30 54 30 55 30 55 1 29 1 29 1 28 1 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="153">-40.4589 -172.941 -174.4667 53.0513 72.4782 -60.0038 23.899 -156.094 156.168 -23.825 -90.0012 90.0058 60.9941 -61.869 -177.9857 168.9316 -70.366 49.7866 -56.7207 63.9817 -175.8657 -168.9293 -49.4399 71.163 56.7217 176.2112 -63.1859 -58.6554 -178.312 63.1854 178.5515 58.895 -59.6077 58.6471 176.0129 -63.4939 -178.5554 -61.1897 59.3035 -175.4679 -55.8765 61.5918 61.7725 -178.6362 -61.1679 -177.2127 -0.449 176.532 -3.4065 -0.0071 -179.9456 0.6985 119.2366 -117.2601 177.3576 -64.1043 59.399 -0.0269 -179.9531 57.2305 177.8532 -65.1978 -64.1134 56.5093 173.4582 177.4381 -61.9392 55.0097 -57.2242 -178.6335 65.5359 -177.5104 61.0802 -54.7503 63.9228 -57.4866 -173.3172 179.2642 -63.0243 60.2936 58.4799 176.1914 -60.4907 -56.8407 60.8708 -175.8114 -179.9871 0.1625 0.0058 -179.8447 179.9957 -0.0791 0.0028 179.9281 -0.0072 179.944 179.8477 -0.2011 -0.01 -179.9388 -179.9375 0.1337 -179.9384 0.1126 0.0001 -179.9488 179.9471 -0.127 0.0086 179.9344 -0.5983 -118.7436 117.3658 -120.4375 121.4171 -2.4735 119.1013 0.956 -122.9346 0.4248 -179.6462 118.6381 -61.4328 -117.6925 62.2365 179.9224 -0.1615 0.0003 179.9164 179.9292 -0.0863 0.0128 179.9973 -179.915 0.0622 0.0013 179.9785 -0.0258 179.9812 179.989 -0.004 -0.0025 -179.9937 -179.9804 0.0284 179.9655 0.0247 -0.0416 -179.9825 -179.9514 -0.0105 0.0397 179.9806</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="153">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">325</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">330</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">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 28441 NPrTT= 142481 LenC2= 20413 LenP2D= 60392.</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= 366 RedAO= T EigKep= 4.71D-04 NBF= 366</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366</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 12 out of a maximum of 325</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="315">3.44239 3.07653 3.07487 3.56866 3.55403 2.78023 1.87246 2.80386 2.80418 2.80512 2.80536 2.79761 2.63450 2.63540 2.82574 2.51160 2.91694 2.10483 2.08493 2.91620 2.08503 2.10461 2.08887 2.11088 2.08747 2.11234 2.91676 2.08875 2.12078 2.65677 2.66404 2.09821 2.07989 2.65886 2.06922 2.65266 2.06925 2.69888 2.70103 2.93733 2.08896 2.08888 2.89776 2.08747 2.08747 2.06705 2.06331 2.76415 2.69096 2.69680 2.66578 2.06956 2.65683 2.06743 2.65971 2.06669 2.66869 2.06686 2.15695 1.82560 1.87208 1.82500 1.87479 1.89763 1.90273 1.96124 1.96057 1.96757 1.93697 1.97902 1.98063 2.11685 1.97320 2.19310 1.89927 1.85955 1.96335 1.89461 1.90189 1.92474 1.91895 1.85840 1.89410 1.96457 1.92457 1.90234 1.91906 1.92067 1.89875 1.95887 1.90053 1.89149 1.89259 1.92405 1.91052 1.94950 1.89585 1.89381 1.88902 1.95781 1.89795 1.95554 1.87701 1.90923 1.86211 2.06958 2.07429 2.13908 1.94168 1.93333 1.83410 1.94198 1.91719 1.89190 2.07092 2.09739 2.11434 2.07430 2.09686 2.11148 2.09087 2.10295 2.08930 1.78872 1.92332 1.92438 1.96639 1.96680 1.89269 1.79230 1.95745 1.95693 1.94167 1.94164 1.87490 2.09762 2.07975 2.10576 2.09495 2.11262 2.07557 1.97128 2.13511 2.17679 2.10139 2.11330 2.06850 2.11279 2.09851 2.07188 2.11083 2.07574 2.09662 2.07343 2.10825 2.10151 2.07607 2.10742 2.09970 2.07966 2.07876 2.12476 -0.86182 -3.10244 3.13206 0.89144 1.13372 -1.10690 0.36650 -2.75268 2.71912 -0.40006 -1.59846 1.56555 1.09482 -1.07487 -3.11451 2.95243 -1.24783 0.87973 -1.09382 0.98910 3.11667 -2.95517 -0.88357 1.24458 1.09072 -3.12087 -0.99271 -1.02576 -3.10661 1.08217 3.00403 0.92317 -1.17123 1.02527 3.10968 -1.08168 -3.00537 -0.92097 1.17087 -2.67437 -0.60057 1.45345 1.37788 -2.83150 -0.77749 3.13541 0.00308 3.14154 -0.01206 -0.01055 3.11904 -0.00397 2.09275 -2.10168 -3.13582 -1.03909 1.04966 -0.00071 3.14091 1.02155 3.10132 -1.12641 -1.10091 0.97886 3.03432 3.07442 -1.12899 0.92647 -1.01784 -3.11113 1.12215 -3.06936 1.12053 -0.92937 1.10565 -0.98764 -3.03754 3.10617 -1.01222 1.08282 1.02007 -3.09831 -1.00327 -0.99590 1.16890 -3.01925 -3.13640 -0.02933 -0.01810 3.08897 3.13689 0.03076 0.01865 -3.08748 0.00243 3.13285 -3.10429 0.02614 -0.00347 -3.13366 3.10236 -0.02784 -3.14152 0.01141 0.01198 -3.11828 -3.14103 -0.01060 -0.01143 3.11900 0.00317 -2.08293 2.08899 -2.06339 2.13369 0.02243 2.07119 -0.01492 -2.12618 -0.00172 3.13985 2.09534 -1.04628 -2.09815 1.04342 -3.13835 0.00396 0.00327 -3.13761 -3.14147 -0.00043 -0.00057 3.14046 3.14115 0.00047 0.00026 -3.14042 0.00025 -3.14147 -3.14079 0.00067 0.00035 -3.14079 3.14102 -0.00012 -3.14129 0.00039 0.00044 -3.14107 3.14099 -0.00069 -0.00105 3.14046</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">0.000198 0.000018 0.008601 0.001563</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">-2.971545e-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="58">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 2 2 2 2 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 23 24 25 25 26 26 27 27 28 28 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">30 3 4 6 15 16 51 10 11 12 13 14 9 19 20 24 12 31 32 13 33 34 35 36 37 38 16 39 40 17 18 41 42 22 43 23 44 22 23 21 45 46 24 47 48 49 50 25 26 27 28 52 29 53 30 54 30 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.8216 1.6279 1.6271 1.889 1.8805 1.4712 0.9909 1.4838 1.4839 1.4845 1.4846 1.4805 1.3942 1.3945 1.4954 1.3291 1.5435 1.1138 1.1033 1.5432 1.1034 1.1137 1.1054 1.117 1.1046 1.1178 1.5435 1.1053 1.1223 1.4059 1.4098 1.1103 1.1006 1.407 1.095 1.4037 1.095 1.4282 1.4294 1.5543 1.1054 1.1054 1.5334 1.1046 1.1046 1.0938 1.0919 1.4627 1.424 1.4271 1.4106 1.0952 1.4059 1.094 1.4075 1.0936 1.4122 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="104">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">3 3 3 4 4 6 16 2 2 10 12 12 13 9 9 19 8 6 6 6 12 12 31 6 6 6 13 13 33 7 7 7 10 10 35 7 7 7 11 11 37 7 7 7 16 16 39 2 2 17 5 5 5 14 14 41 15 15 22 15 15 23 8 8 22 8 8 8 21 21 45 20 20 20 24 24 47 17 17 19 18 18 19 9 9 21 24 24 26 25 25 28 25 25 29 26 26 30 27 27 30 1 1 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">2 2 2 2 2 2 5 6 6 6 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">4 6 15 6 15 15 51 10 11 11 13 14 14 19 20 20 24 12 31 32 31 32 32 13 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 16 39 40 39 40 40 17 18 18 14 41 42 41 42 42 22 43 43 23 44 44 22 23 23 21 45 46 45 46 46 24 47 48 47 48 48 19 49 49 19 50 50 21 25 25 26 27 27 28 52 52 29 53 53 30 54 54 30 55 55 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">123.5786 104.6005 107.2723 104.5665 107.4196 108.7139 109.0244 112.3595 112.3158 112.7277 110.9796 113.3655 113.48 121.2891 113.0546 125.654 108.817 106.5404 112.492 108.5551 108.9649 110.2884 109.9459 106.4789 108.525 112.5639 110.2649 108.9999 109.9508 110.0489 108.787 112.2333 108.8985 108.3746 108.4339 110.2365 109.4608 111.697 108.6255 108.5126 108.2345 112.186 108.7373 112.0445 107.5351 109.3838 106.7025 118.5795 118.8528 122.555 111.2412 110.7646 105.0921 111.2748 109.8423 108.4052 118.659 120.1701 121.1405 118.851 120.1323 120.9849 119.7972 120.4944 119.7049 102.4868 110.1955 110.2548 112.6689 112.6876 108.4471 102.6938 112.1528 112.1231 111.2502 111.2432 107.4267 120.1856 119.1629 120.6484 120.0329 121.0479 118.916 112.9474 122.3315 124.7211 120.3991 121.0858 118.5151 121.0554 120.2319 118.7127 120.9411 118.9283 120.1306 118.7972 120.7959 120.4069 118.9506 120.748 120.3014 119.1561 119.1033 121.7406</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="152">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="152">3 3 4 4 15 15 3 3 4 4 6 6 51 51 51 2 2 2 11 11 11 2 2 2 10 10 10 13 13 13 14 14 14 12 12 12 14 14 14 12 12 12 13 13 13 19 20 9 9 20 20 9 9 9 19 19 19 8 8 6 6 6 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 39 39 39 40 40 40 2 2 18 18 2 2 17 17 15 15 43 43 15 15 44 44 8 8 23 23 8 8 22 22 8 8 8 45 45 45 46 46 46 20 20 47 47 48 48 9 9 21 21 24 24 27 27 24 24 26 26 25 25 52 52 25 25 53 53 26 26 54 54 27 27 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="152">2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="152">6 6 6 6 6 6 15 15 15 15 15 15 16 16 16 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 9 19 19 19 19 20 20 20 20 20 20 24 24 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="152">10 11 10 11 10 11 17 18 17 18 17 18 14 41 42 12 31 32 12 31 32 13 33 34 13 33 34 10 35 36 10 35 36 11 37 38 11 37 38 16 39 40 16 39 40 24 24 22 23 22 23 21 45 46 21 45 46 21 25 7 35 36 7 35 36 7 35 36 7 37 38 7 37 38 7 37 38 5 41 42 5 41 42 5 41 42 22 43 22 43 23 44 23 44 19 49 19 49 19 50 19 50 17 49 17 49 18 50 18 50 24 47 48 24 47 48 24 47 48 9 25 9 25 9 25 26 27 26 27 28 52 28 52 29 53 29 53 30 54 30 54 30 55 30 55 1 29 1 29 1 28 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="152">-49.3475 -177.6943 179.4891 51.1424 64.9949 -63.3518 21.0409 -157.6944 155.838 -22.8974 -91.5437 89.721 62.8525 -61.4602 -178.331 169.1888 -71.4776 50.4228 -62.6812 56.6523 178.5528 -169.3382 -50.6491 71.2836 62.5089 -178.8019 -56.8693 -58.767 -177.9979 62.0096 172.1461 52.9151 -67.0773 58.7379 178.1628 -61.985 -172.2363 -52.8114 67.0408 -153.3957 -34.5847 83.1113 78.8049 -162.3841 -44.6882 179.6422 0.1682 179.9719 -0.7123 -0.6238 178.6921 -0.2059 119.9305 -120.392 -179.6528 -59.5163 60.1612 -0.0502 179.9536 58.5324 177.6952 -64.5364 -63.0705 56.0924 173.8607 176.1583 -64.6788 53.0895 -58.3252 -178.2559 64.2878 -175.8679 64.2014 -53.2549 63.3473 -56.5834 -174.0397 177.8434 -58.1327 61.9151 58.3268 -177.6493 -57.6015 -57.1846 66.8393 -173.113 -179.7231 -1.7057 -1.0373 176.9801 179.7527 1.7824 1.0703 -176.9 0.1358 179.4974 -177.8616 1.5 -0.198 -179.5474 177.7544 -1.595 -179.9864 0.6615 0.6923 -178.6597 -179.9762 -0.6129 -0.6597 178.7035 0.1573 -119.37 119.6618 -118.2467 122.226 1.2578 118.6405 -0.8868 -121.855 -0.0759 179.9202 120.0776 -59.9263 -120.191 59.8051 -179.8221 0.2169 0.1821 -179.7788 -179.9948 -0.0278 -0.0328 179.9342 179.9772 0.0281 0.0155 -179.9336 0.0138 -179.9931 -179.9537 0.0394 0.0202 -179.9552 179.9687 -0.0067 -179.9804 0.0235 0.0264 -179.9696 179.9636 -0.0404 -0.0609</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="152">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="Cl"
                                 id="a1"
                                 x3="-8.7818"
                                 y3="2.3271"
                                 z3="-1.3517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="3.6141"
                                 y3="-2.3263"
                                 z3="-1.0048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.1314"
                                 y3="-3.4004"
                                 z3="-0.1840">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.5966"
                                 y3="-2.4330"
                                 z3="-2.4481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="6.1240" y3="5.2459" z3="0.4751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.3885"
                                 y3="-0.8637"
                                 z3="-0.5647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="4.9862" y3="1.7401" z3="0.4988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.9251"
                                 y3="-1.1552"
                                 z3="0.8127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.7776"
                                 y3="-0.5178"
                                 z3="0.0047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.6020"
                                 y3="-0.6656"
                                 z3="0.8972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.8470"
                                 y3="0.3673"
                                 z3="-1.2074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.5328"
                                 y3="0.5255"
                                 z3="1.1199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.7923"
                                 y3="1.5385"
                                 z3="-0.9440">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.8644"
                                 y3="2.8833"
                                 z3="0.7447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.9696"
                                 y3="-1.9788"
                                 z3="-0.4653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.2471"
                                 y3="4.1614"
                                 z3="0.1997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.5961"
                                 y3="-2.3086"
                                 z3="0.8272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.0796"
                                 y3="-1.3821"
                                 z3="-1.3435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.6113"
                                 y3="-1.4339"
                                 z3="0.3815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.3977"
                                 y3="-1.4587"
                                 z3="2.1257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.8135"
                                 y3="-0.9090"
                                 z3="2.0928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.2966"
                                 y3="-2.0343"
                                 z3="1.2535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.2198"
                                 y3="-1.1077"
                                 z3="-0.9170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.8643"
                                 y3="-0.3580"
                                 z3="0.6947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.0613"
                                 y3="0.2945"
                                 z3="0.1962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.1845"
                                 y3="0.4174"
                                 z3="1.0161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.0922"
                                 y3="0.8026"
                                 z3="-1.1040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.3344"
                                 y3="1.0457"
                                 z3="0.5378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.2419"
                                 y3="1.4312"
                                 z3="-1.5824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.3630"
                                 y3="1.5528"
                                 z3="-0.7613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.6484"
                                 y3="-0.4836"
                                 z3="1.4036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.0674"
                                 y3="-1.5547"
                                 z3="1.3342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.7623"
                                 y3="0.2198"
                                 z3="-2.2891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.8601"
                                 y3="0.6143"
                                 z3="-0.8029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.6451"
                                 y3="0.6769"
                                 z3="2.2002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.5275"
                                 y3="0.2973"
                                 z3="0.7140">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.3213"
                                 y3="2.4027"
                                 z3="-1.4196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.7527"
                                 y3="1.3606"
                                 z3="-1.4459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.0241"
                                 y3="3.0129"
                                 z3="1.8230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.8606"
                                 y3="2.7309"
                                 z3="0.3080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.1073"
                                 y3="4.1613"
                                 z3="-0.8830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.2845"
                                 y3="4.3739"
                                 z3="0.6758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.2882"
                                 y3="-2.7741"
                                 z3="1.5223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.3643"
                                 y3="-1.1193"
                                 z3="-2.3577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.4078"
                                 y3="-2.5359"
                                 z3="2.3273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.8174"
                                 y3="-0.9546"
                                 z3="2.9071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.9536"
                                 y3="-0.1200"
                                 z3="2.8372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.5534"
                                 y3="-1.7024"
                                 z3="2.2326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.0310"
                                 y3="-2.3043"
                                 z3="2.2712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.9006"
                                 y3="-0.6403"
                                 z3="-1.6234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.9660"
                                 y3="5.0662"
                                 z3="0.0229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.2038"
                                 y3="0.0369"
                                 z3="2.0328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.2327"
                                 y3="0.7215"
                                 z3="-1.7643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-8.2009"
                                 y3="1.1333"
                                 z3="1.1883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.2502"
                                 y3="1.8214"
                                 z3="-2.5969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a51" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 25 Cl 1 N 4 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">423.7676999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H25ClN4O3S/c22-18-3-1-17(2-4-18)21-9-10-26(23-21)19-5-7-20(8-6-19)30(28,29)25-13-11-24(12-14-25)15-16-27/h1-8,27H,9-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,28,29,22,23,17,18,21,20,12,13,10,11,14,16,25,30,19,15,24,1,9,7,6,8,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.3,21.3,23.2,28.1,29.1/rA:55ClSO1O1ONNNN2CCCCCC3CC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;;;s8;s6;s6;s7s10;s7s11;s7;s2;s5s14;s15;s15;s8;s8;s20;s17s19;s18s19;s9s21;s24;s25;s25;s26;s27;s1s28s29;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s18;s20;s20;s21;s21;s22;s23;s5;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1998640 0.0445184 0.0398044</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="113">-14.07385 -14.05114 -14.02233 -14.00113 -9.96734 -9.96575 -9.95782 -9.94906 -9.94118 -9.93638 -9.93563 -9.92970 -9.92968 -9.92902 -9.92849 -9.92810 -9.92723 -9.92447 -9.92349 -9.92348 -9.92236 -9.92184 -9.92153 -9.91772 -9.91502 -9.19514 -7.92178 -7.02040 -7.00711 -7.00640 -5.94198 -5.93881 -5.93672 -1.08544 -1.00877 -0.96370 -0.94956 -0.88576 -0.85068 -0.84108 -0.83364 -0.80078 -0.78196 -0.75977 -0.72380 -0.71430 -0.70501 -0.70242 -0.69993 -0.68180 -0.64958 -0.62314 -0.60999 -0.60248 -0.58170 -0.57663 -0.56687 -0.56156 -0.54824 -0.53227 -0.52552 -0.51417 -0.50128 -0.48362 -0.48139 -0.46797 -0.45508 -0.44850 -0.44152 -0.43974 -0.43353 -0.43152 -0.42907 -0.42349 -0.41857 -0.41175 -0.40731 -0.40155 -0.39894 -0.39544 -0.39430 -0.38610 -0.38187 -0.37910 -0.37094 -0.36761 -0.36057 -0.35959 -0.35618 -0.34787 -0.33404 -0.33375 -0.33248 -0.33090 -0.32955 -0.32687 -0.31310 -0.30993 -0.27902 -0.27843 -0.27430 -0.27391 -0.26758 -0.26147 -0.25270 -0.25154 -0.24866 -0.24789 -0.23577 -0.22097 -0.20919 -0.18151 -0.17961</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="248">-0.08835 -0.05558 -0.05459 -0.04474 -0.00500 0.00698 0.01749 0.03537 0.04684 0.05170 0.06492 0.07006 0.07350 0.07719 0.07976 0.08303 0.09506 0.09713 0.09976 0.10268 0.10488 0.10788 0.11089 0.11646 0.12320 0.12673 0.12904 0.13572 0.13731 0.14089 0.14292 0.14698 0.15030 0.15627 0.16185 0.16227 0.16546 0.16920 0.17166 0.17537 0.17889 0.18585 0.18747 0.19319 0.20051 0.20176 0.20644 0.21160 0.21647 0.22273 0.22297 0.22781 0.23035 0.23206 0.23772 0.24720 0.25776 0.26120 0.26610 0.26672 0.26941 0.27490 0.28039 0.28757 0.29402 0.30339 0.30806 0.30975 0.31197 0.31440 0.32006 0.32494 0.32620 0.32728 0.33451 0.33615 0.34422 0.34791 0.35262 0.35591 0.35857 0.36250 0.36347 0.36759 0.37313 0.37480 0.37707 0.38131 0.38722 0.38968 0.39269 0.39605 0.39921 0.40897 0.41314 0.41659 0.41863 0.42448 0.43796 0.44525 0.44940 0.45616 0.46319 0.47004 0.47261 0.47795 0.48422 0.48977 0.49348 0.49940 0.50159 0.51230 0.51740 0.52883 0.53581 0.53747 0.54630 0.57279 0.58606 0.59861 0.60336 0.61530 0.61958 0.62500 0.63135 0.63168 0.64099 0.64270 0.65088 0.65458 0.66213 0.67041 0.68199 0.68782 0.69786 0.70112 0.70941 0.71822 0.72726 0.73529 0.74903 0.75499 0.76614 0.78510 0.78732 0.81099 0.81607 0.82131 0.84231 0.84894 0.85313 0.86255 0.87483 0.87994 0.88746 0.89784 0.90398 0.90509 0.91972 0.94114 0.94444 0.95001 0.95594 0.95916 0.96570 0.96995 0.98048 0.98456 1.00439 1.00669 1.00781 1.01343 1.03586 1.03840 1.04501 1.05388 1.05839 1.07901 1.09283 1.10685 1.11238 1.11679 1.14546 1.14691 1.16238 1.17465 1.19245 1.19853 1.20500 1.21514 1.22571 1.24014 1.26787 1.26931 1.27438 1.29023 1.33391 1.34397 1.36841 1.42045 1.45397 1.46074 1.47776 1.50463 1.53187 1.55295 1.57725 1.59484 1.65046 1.67019 5.08385 5.10918 5.23610 5.86449 5.89743 5.89819 7.48015 8.85468 22.28459 22.30253 22.47762 22.49546 22.53134 22.54309 22.55867 22.56144 22.56518 22.57095 22.59479 22.61790 22.63849 22.64383 22.65118 22.68487 22.70252 22.71205 22.73874 22.79244 22.80004 31.47580 31.50785 31.53841 31.57759 41.49547 41.54179 41.56446 191.75486 217.77153</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="366">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               id="mol.l202.orient"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.764243"
                                 y3="0.86468"
                                 z3="0.430032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.542198"
                                 y3="1.294036"
                                 z3="-1.664917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.716633"
                                 y3="1.36658"
                                 z3="-0.884032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.824543"
                                 y3="-0.144246"
                                 z3="1.323173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.064794"
                                 y3="-1.470158"
                                 z3="1.324297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.065703"
                                 y3="0.226638"
                                 z3="-2.400846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.214521"
                                 y3="0.882476"
                                 z3="-0.937397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.983331"
                                 y3="0.767827"
                                 z3="2.101365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.83045"
                                 y3="0.110289"
                                 z3="0.652041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.977064"
                                 y3="2.462455"
                                 z3="-1.636386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.216004"
                                 y3="1.155792"
                                 z3="-1.629831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.770165"
                                 y3="2.845676"
                                 z3="1.623412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.331012"
                                 y3="2.877087"
                                 z3="-0.073256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.309177"
                                 y3="4.403097"
                                 z3="-0.61172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.902285"
                                 y3="4.378082"
                                 z3="1.134614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.153497"
                                 y3="-2.816235"
                                 z3="1.534344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.178423"
                                 y3="-1.032612"
                                 z3="-2.303176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.588842"
                                 y3="-2.613658"
                                 z3="2.440664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.073792"
                                 y3="-1.019147"
                                 z3="3.08047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.342095"
                                 y3="-0.250543"
                                 z3="2.976328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.853591"
                                 y3="-1.835806"
                                 z3="2.346541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.168961"
                                 y3="-2.354918"
                                 z3="2.356289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.170074"
                                 y3="-0.556142"
                                 z3="-1.489601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="7.400683"
                                 y3="5.3753"
                                 z3="0.090569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.642915"
                                 y3="-0.115322"
                                 z3="1.99717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.47187"
                                 y3="0.638113"
                                 z3="-1.699098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-8.685726"
                                 y3="0.93188"
                                 z3="1.015186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.531807"
                                 y3="1.690703"
                                 z3="-2.684129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a51" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 25 Cl 1 N 4 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">423.7676999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H25ClN4O3S/c22-18-3-1-17(2-4-18)21-9-10-26(23-21)19-5-7-20(8-6-19)30(28,29)25-13-11-24(12-14-25)15-16-27/h1-8,27H,9-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,28,29,22,23,17,18,21,20,12,13,10,11,14,16,25,30,19,15,24,1,9,7,6,8,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.3,21.3,23.2,28.1,29.1/rA:55ClSO1O1ONNNN2CCCCCC3CC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;;;s8;s6;s6;s7s10;s7s11;s7;s2;s5s14;s15;s15;s8;s8;s20;s17s19;s18s19;s9s21;s24;s25;s25;s26;s27;s1s28s29;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s18;s20;s20;s21;s21;s22;s23;s5;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1949342 0.0399247 0.0362893</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= 327 327 327 327 327 MxSgAt= 55 MxSgA2= 55.</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 28441 NPrTT= 142481 LenC2= 19710 LenP2D= 57877.</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= 366 RedAO= T EigKep= 5.58D-04 NBF= 366</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366</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= 326 326 326 326 326 MxSgAt= 55 MxSgA2= 55.</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">-2115.15857100437</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.19998637080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041415366430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.72779348489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.527807114093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.73869568940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010902204511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.91320118102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.174505491613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.91801247698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004811295968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.91926958907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001257112084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.91991342875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000643839686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.91993678678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023358021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.91996846008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031673305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.91998100257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012542489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.91997411035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006892222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.91998313172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009021373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.91998344288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000311161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.91998345179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.91998345220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.91998345212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.91998345222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000096</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">-2115.91998345</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.110778526620e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.117226822527e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.844344331995e+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">IVT=      424920 IEndB=      424920 NGot=   939524096 MDV=   939250139</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939250139 LenY=   939115742</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">Fock matrices will be formed incrementally for  20 cycles.</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">-1.10496415e+00 7.80812352e-01 1.84847104e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="55">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="55">17 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037737399 0.020592478 -0.015619217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.058582049 0.094549281 0.052606382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.072889301 -0.132320873 0.104363110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003654556 -0.009420367 -0.182016437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005834833 0.032147345 0.018274661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031149829 0.047553545 0.014722104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003494168 0.002190083 0.004321505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.077882254 -0.023446766 -0.013702767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007762229 0.012013698 -0.024486749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006778819 -0.002982879 -0.006368968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010302985 -0.006552817 0.000055904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008037521 -0.004009735 -0.000535292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009706531 -0.010045813 -0.002584295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015093704 0.000099209 0.004023872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019697543 -0.002408572 0.005766345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003738125 -0.003153763 -0.003111518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003343636 -0.002831606 0.014168846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012635553 0.007531899 -0.008072088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032041273 0.006552731 0.008395905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006814805 -0.008822991 0.030964468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002621151 -0.000910355 0.003375748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009873364 -0.007924160 0.014824613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004813249 0.007130960 -0.023287799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.050930049 0.018433951 0.002727688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023131117 -0.010357477 0.003764047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011869745 0.001839811 0.007266173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003793961 0.007960279 -0.016850364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008127951 -0.000381732 0.009355509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007158644 0.001762735 -0.011941192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021333595 -0.012775455 0.011586797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009404651 0.003579151 0.005718428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001273471 -0.006730451 -0.000914865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000232779 -0.003891497 -0.005140178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009801429 0.002771526 0.004235691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000519356 0.002905429 0.005823816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011129726 -0.005197939 -0.005002556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001490871 0.007224426 0.000991079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010942774 -0.003346645 -0.006941196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001762876 0.000533883 0.005497804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014517066 -0.001311534 -0.008731255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007244756 -0.008917808 -0.010671820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002473913 0.000609566 0.003467178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005421747 -0.004841604 0.000689667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003634347 -0.001894695 -0.005853894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005377102 -0.006451911 0.000977855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008312093 -0.000002739 0.003466370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005720926 0.002658306 0.004718541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007076402 -0.001041287 0.003407209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003815921 -0.000462902 0.004318453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006074990 0.001324566 0.001854626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015368849 0.001354430 -0.005436706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002316924 -0.002772336 0.004746359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005433123 -0.002184679 0.000030802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005319223 0.001494400 0.001501411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002029841 0.002579700 -0.004739809</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.182016437</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.025719542</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2116.01959504303</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2116.01963851525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043472219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2116.01975910792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000120592673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2116.01975269646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006411457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2116.01976308990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010393431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2116.01976727454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004184645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2116.01976798876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000714223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2116.01976805437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2116.01976806126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2116.01976806150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2116.01976806159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2116.01976806167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</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">-2116.01976806</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.107604924875e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.094299221324e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.732144075104e+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">IVT=      424920 IEndB=      424920 NGot=   939524096 MDV=   939250139</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939250139 LenY=   939115742</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="366">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366</array>
                     <array dataType="xsd:string" dictRef="x:label" size="366">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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="366">-100.713104 -88.288771 -18.762420 -18.756258 -18.756129 -14.083730 -14.058084 -14.030834 -14.002433 -9.980818 -9.977645 -9.972750 -9.966495 -9.949894 -9.945482 -9.944759 -9.944552 -9.936362 -9.935814 -9.935500 -9.935044 -9.934360 -9.934204 -9.934177 -9.933426 -9.932908 -9.931280 -9.930386 -9.928909 -9.924505 -9.192109 -7.879886 -7.017841 -7.004223 -7.003747 -5.899881 -5.897555 -5.897383 -0.978114 -0.965760 -0.928118 -0.872947 -0.870458 -0.834276 -0.826209 -0.821053 -0.791803 -0.772121 -0.747779 -0.713498 -0.706992 -0.705690 -0.703028 -0.689562 -0.679310 -0.641293 -0.617506 -0.605591 -0.593754 -0.584686 -0.576974 -0.568318 -0.554874 -0.545718 -0.525957 -0.512506 -0.505421 -0.488240 -0.481937 -0.472982 -0.457712 -0.450794 -0.446854 -0.437030 -0.431101 -0.427503 -0.425568 -0.424296 -0.420953 -0.409722 -0.408145 -0.403578 -0.402797 -0.400565 -0.399959 -0.391100 -0.381172 -0.377621 -0.375641 -0.370403 -0.365923 -0.362680 -0.358223 -0.348224 -0.344283 -0.341804 -0.334716 -0.329098 -0.328300 -0.324559 -0.322292 -0.307213 -0.306142 -0.278506 -0.277344 -0.274752 -0.266139 -0.253952 -0.252623 -0.249692 -0.240922 -0.232896 -0.231894 -0.231316 -0.223519 -0.205399 -0.186699 -0.177141 -0.101182 -0.077614 -0.063989 -0.061484 -0.060667 -0.023823 -0.018434 -0.006429 0.010820 0.021628 0.030449 0.049791 0.053734 0.061627 0.070653 0.074901 0.082445 0.082866 0.084115 0.089848 0.091472 0.094912 0.099907 0.106865 0.115769 0.121145 0.122644 0.124326 0.129358 0.131819 0.132941 0.135846 0.145229 0.147749 0.148152 0.154537 0.157912 0.158981 0.161684 0.167026 0.175594 0.177535 0.183329 0.188678 0.192237 0.195358 0.197431 0.199145 0.204316 0.209797 0.212351 0.213528 0.218596 0.223772 0.228471 0.229922 0.235953 0.242069 0.249686 0.256872 0.258845 0.261318 0.271763 0.276184 0.284578 0.291162 0.297640 0.299415 0.305488 0.309916 0.310754 0.313245 0.320381 0.321391 0.326174 0.329657 0.333584 0.338164 0.341632 0.345287 0.347814 0.348814 0.349561 0.357210 0.359118 0.362036 0.368524 0.369409 0.373456 0.378306 0.383048 0.386787 0.390051 0.394653 0.398873 0.402911 0.411288 0.413898 0.420039 0.424345 0.430850 0.445202 0.447431 0.449903 0.453368 0.460124 0.464296 0.469776 0.472199 0.476591 0.485911 0.490140 0.501448 0.505566 0.507500 0.518851 0.530550 0.568527 0.571841 0.578874 0.589711 0.594645 0.596887 0.600184 0.612200 0.619035 0.622623 0.627419 0.631211 0.636256 0.648353 0.660871 0.674719 0.680926 0.685701 0.692590 0.698696 0.700999 0.712908 0.720386 0.730391 0.747677 0.757303 0.765998 0.779057 0.792375 0.803839 0.807812 0.816020 0.823137 0.843033 0.848877 0.858396 0.870421 0.877046 0.885170 0.895470 0.903717 0.911218 0.926409 0.931329 0.932992 0.944687 0.947358 0.953931 0.958758 0.962954 0.971534 0.989234 0.993523 0.998539 1.008299 1.019171 1.023892 1.031015 1.043824 1.058647 1.067160 1.085648 1.096727 1.097131 1.098849 1.114079 1.131565 1.136142 1.141614 1.163324 1.177937 1.185341 1.194981 1.207332 1.227299 1.241298 1.247522 1.249719 1.266534 1.319904 1.330239 1.350481 1.391854 1.404577 1.442341 1.457880 1.471659 1.491050 1.512014 1.528841 1.544632 1.587834 1.641432 5.084819 5.122391 5.175823 5.864906 5.897077 5.899645 7.438343 8.798636 22.263293 22.284794 22.463690 22.476825 22.518129 22.526669 22.543224 22.548087 22.554128 22.558566 22.574186 22.600330 22.609925 22.623906 22.628701 22.670441 22.681078 22.689900 22.716160 22.756380 22.763535 31.479368 31.483502 31.525470 31.542349 41.457804 41.460636 41.474323 191.685940 217.700520</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="366">137.016887 121.098151 29.119235 29.118782 29.118776 22.045043 22.046038 22.047956 22.049416 15.956593 15.956430 15.957787 15.953169 15.953271 15.954082 15.959608 15.955916 15.954376 15.954362 15.954675 15.957049 15.957025 15.954531 15.954620 15.957547 15.957794 15.954574 15.954477 15.957848 15.954432 21.398103 18.407297 20.479111 20.497462 20.497658 17.468715 17.475689 17.477337 1.923807 2.550513 2.537410 2.841734 1.718068 1.729869 1.935783 1.868936 1.804677 2.166966 1.565087 1.923056 1.478911 1.608165 1.637485 1.832326 1.846620 2.145294 1.560822 1.702724 1.519978 1.934133 1.556618 1.595872 1.572638 1.675198 1.443665 1.263962 1.371223 1.330759 1.485411 0.967169 1.397958 1.717391 1.693900 1.434943 1.526281 1.376831 1.240392 1.369388 1.317977 1.490139 1.485057 1.300562 1.249097 1.315098 1.531987 1.113816 2.383459 1.121961 1.327683 1.536225 1.578545 1.265001 1.139233 1.393200 1.214880 1.759819 1.392868 1.367536 1.412901 1.468976 1.265928 1.459229 1.602763 2.377608 1.984015 1.494276 1.931575 1.147487 1.174651 2.130392 1.723797 2.262528 2.145911 2.326302 2.211834 1.763528 1.658727 1.692109 1.679272 3.180759 1.526760 1.532593 1.925165 2.647454 1.835289 2.455614 2.775205 2.782474 1.527175 1.087823 1.584690 1.463780 1.378407 1.907535 1.627026 1.563699 1.729515 1.610587 1.406223 1.197790 1.346930 1.325330 1.267174 1.462233 1.341418 1.301799 1.476717 1.347426 1.547846 1.482823 1.346576 1.386393 1.566412 1.200991 1.615743 1.429133 1.473885 1.431190 1.368015 1.237557 1.180235 1.400655 1.439349 1.527743 1.299207 1.472134 1.234032 1.356596 1.579076 1.643978 1.488322 1.590589 1.142735 1.633531 1.315207 1.581095 1.351832 1.720229 1.471431 1.506798 1.506521 1.484793 1.404836 1.567118 1.598764 1.661256 1.467553 1.566335 1.625048 1.691981 1.919434 1.935011 1.490014 1.673922 1.713255 1.996854 1.717301 1.873688 1.680400 1.845851 1.809277 1.828771 1.753762 1.652378 2.205322 1.855386 1.988379 2.070094 1.810061 1.786401 1.806483 1.799248 1.862403 2.102653 2.467059 2.406534 2.353458 2.161099 2.081687 2.169266 1.607330 1.585832 2.069442 2.342155 2.298523 2.646047 2.209522 1.704402 2.318534 1.787956 1.911965 2.746534 2.528976 2.361948 2.164273 2.294880 2.256252 2.239146 2.557665 2.830041 2.517376 3.053798 2.725400 2.275247 2.936701 2.269970 2.222190 2.238602 2.289611 2.381340 2.654200 2.681550 2.414091 2.390859 2.476001 2.405613 2.402135 2.581160 2.371743 2.495485 2.390717 2.534748 2.539515 2.772174 2.485773 2.609576 2.753611 2.787867 2.733190 3.050195 2.792321 2.747734 2.791411 2.642515 2.787741 2.984634 2.829626 2.662100 2.857211 2.839560 2.903879 2.864098 2.787095 2.952496 2.999922 2.986613 2.941507 2.950408 2.983626 2.891589 2.508285 2.978973 3.069668 2.920042 3.066286 2.645180 2.983982 2.827683 3.453028 2.811014 2.717710 2.799157 2.677791 2.700201 2.727365 2.987179 2.715074 2.657965 2.704079 2.667103 2.770148 3.029805 2.746048 2.770603 2.975571 2.780288 2.979427 4.026612 3.258127 3.036203 3.891895 3.143276 4.030531 3.562804 4.130151 4.221296 4.369232 4.514682 13.890655 13.799523 13.883057 16.519020 16.514734 16.581013 29.768978 34.861153 57.408918 57.410773 57.405201 57.414151 57.406821 57.407843 57.411163 57.407506 57.406882 57.413465 57.402385 57.378126 57.392725 57.385747 57.382467 57.389925 57.397251 57.393146 57.398741 57.382364 57.382690 80.078779 80.085121 80.072587 80.045147 105.852776 105.853185 105.852102 495.449085 561.921766</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.107604924875D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11255.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-16T23:40:16.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.56975656e+00 8.77986237e-01 1.98054425e+00</array>
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                        id="a4"
                        x3="3.489731"
                        y3="-2.30030091"
                        z3="-2.6245415"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.64436395"
                        y3="5.38854564"
                        z3="0.73057502"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.61428947"
                        y3="-0.74291411"
                        z3="-0.60673209"/>
                  <atom elementType="N"
                        id="a7"
                        x3="5.49710335"
                        y3="1.78715737"
                        z3="0.31052663"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.11923532"
                        y3="-1.15534611"
                        z3="0.93994567"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-3.06342393"
                        y3="-0.53006663"
                        z3="0.1267603"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.76166767"
                        y3="-0.51987998"
                        z3="0.85276153"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.17319387"
                        y3="0.47474418"
                        z3="-1.33111962"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.86973381"
                        y3="0.54070946"
                        z3="1.02553798"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.28473092"
                        y3="1.52715881"
                        z3="-1.13560373"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.41787061"
                        y3="2.91516642"
                        z3="0.57805063"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.78462041"
                        y3="-1.8980144"
                        z3="-0.40054626"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.72594076"
                        y3="4.28463733"
                        z3="0.41057089"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.42904763"
                        y3="-2.29398948"
                        z3="0.900759"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.87377717"
                        y3="-1.27894633"
                        z3="-1.28065264"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.82295174"
                        y3="-1.40058282"
                        z3="0.48799261"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.65661436"
                        y3="-1.52113002"
                        z3="2.28662147"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.12487193"
                        y3="-1.01678319"
                        z3="2.21088667"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.11898986"
                        y3="-2.04284823"
                        z3="1.34823884"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.43343621"
                        y3="-1.0270568"
                        z3="-0.83556937"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.20667837"
                        y3="-0.42881954"
                        z3="0.79704545"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.40128473"
                        y3="0.18518217"
                        z3="0.21793061"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.60409989"
                        y3="0.27545156"
                        z3="0.9748341"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.3920561"
                        y3="0.70490987"
                        z3="-1.1111307"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-7.76424271"
                        y3="0.86467977"
                        z3="0.43003244"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.54219757"
                        y3="1.29403573"
                        z3="-1.66491678"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-7.71663252"
                        y3="1.3665796"
                        z3="-0.88403158"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.82454288"
                        y3="-0.14424579"
                        z3="1.32317308"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.06479395"
                        y3="-1.47015769"
                        z3="1.32429678"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.06570325"
                        y3="0.22663828"
                        z3="-2.40084641"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.21452143"
                        y3="0.88247564"
                        z3="-0.93739658"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.98333146"
                        y3="0.76782698"
                        z3="2.1013647"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.83045008"
                        y3="0.11028896"
                        z3="0.65204096"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.97706376"
                        y3="2.46245544"
                        z3="-1.63638637"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.21600366"
                        y3="1.1557919"
                        z3="-1.62983059"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.7701646"
                        y3="2.8456764"
                        z3="1.62341171"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.33101229"
                        y3="2.87708742"
                        z3="-0.07325636"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.30917659"
                        y3="4.40309681"
                        z3="-0.61172021"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.9022851"
                        y3="4.37808225"
                        z3="1.13461372"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.15349669"
                        y3="-2.81623527"
                        z3="1.53434374"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.17842263"
                        y3="-1.0326123"
                        z3="-2.30317635"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.58884154"
                        y3="-2.61365802"
                        z3="2.4406636"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.07379164"
                        y3="-1.01914726"
                        z3="3.08047034"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.34209545"
                        y3="-0.25054253"
                        z3="2.97632792"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.8535915"
                        y3="-1.83580567"
                        z3="2.34654098"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.16896097"
                        y3="-2.35491825"
                        z3="2.35628881"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.1700736"
                        y3="-0.55614194"
                        z3="-1.48960096"/>
                  <atom elementType="H"
                        id="a51"
                        x3="7.40068333"
                        y3="5.37530042"
                        z3="0.09056926"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.6429152"
                        y3="-0.11532152"
                        z3="1.99717012"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.47186958"
                        y3="0.63811295"
                        z3="-1.69909794"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-8.68572553"
                        y3="0.93187998"
                        z3="1.01518581"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-6.53180651"
                        y3="1.69070309"
                        z3="-2.68412899"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a51" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">423.7676999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H25ClN4O3S/c22-18-3-1-17(2-4-18)21-9-10-26(23-21)19-5-7-20(8-6-19)30(28,29)25-13-11-24(12-14-25)15-16-27/h1-8,27H,9-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,28,29,22,23,17,18,21,20,12,13,10,11,14,16,25,30,19,15,24,1,9,7,6,8,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.3,21.3,23.2,28.1,29.1/rA:55ClSO1O1ONNNN2CCCCCC3CC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;;;s8;s6;s6;s7s10;s7s11;s7;s2;s5s14;s15;s15;s8;s8;s20;s17s19;s18s19;s9s21;s24;s25;s25;s26;s27;s1s28s29;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s18;s20;s20;s21;s21;s22;s23;s5;s26;s27;s28;s29;/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-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000090267</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-Jun-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">159</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H25ClN4O3S)]</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="Cl"
                        id="a1"
                        x3="-9.20899"
                        y3="2.12996"
                        z3="-1.59709"/>
                  <atom elementType="S"
                        id="a2"
                        x3="3.53379"
                        y3="-2.24186"
                        z3="-0.99912"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.13618"
                        y3="-3.43611"
                        z3="-0.07124"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.48973"
                        y3="-2.3003"
                        z3="-2.62454"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.64436"
                        y3="5.38855"
                        z3="0.73058"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.61429"
                        y3="-0.74291"
                        z3="-0.60673"/>
                  <atom elementType="N"
                        id="a7"
                        x3="5.4971"
                        y3="1.78716"
                        z3="0.31053"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.11924"
                        y3="-1.15535"
                        z3="0.93995"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-3.06342"
                        y3="-0.53007"
                        z3="0.12676"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.76167"
                        y3="-0.51988"
                        z3="0.85276"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.17319"
                        y3="0.47474"
                        z3="-1.33112"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.86973"
                        y3="0.54071"
                        z3="1.02554"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.28473"
                        y3="1.52716"
                        z3="-1.1356"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.41787"
                        y3="2.91517"
                        z3="0.57805"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.78462"
                        y3="-1.89801"
                        z3="-0.40055"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.72594"
                        y3="4.28464"
                        z3="0.41057"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.42905"
                        y3="-2.29399"
                        z3="0.90076"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.87378"
                        y3="-1.27895"
                        z3="-1.28065"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.82295"
                        y3="-1.40058"
                        z3="0.48799"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.65661"
                        y3="-1.52113"
                        z3="2.28662"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.12487"
                        y3="-1.01678"
                        z3="2.21089"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.11899"
                        y3="-2.04285"
                        z3="1.34824"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.43344"
                        y3="-1.02706"
                        z3="-0.83557"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.20668"
                        y3="-0.42882"
                        z3="0.79705"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.40129"
                        y3="0.18518"
                        z3="0.21793"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.6041"
                        y3="0.27545"
                        z3="0.97483"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.39206"
                        y3="0.70491"
                        z3="-1.11113"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-7.76424"
                        y3="0.86468"
                        z3="0.43003"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.5422"
                        y3="1.29404"
                        z3="-1.66492"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-7.71663"
                        y3="1.36658"
                        z3="-0.88403"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.82454"
                        y3="-0.14425"
                        z3="1.32317"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.06479"
                        y3="-1.47016"
                        z3="1.3243"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.0657"
                        y3="0.22664"
                        z3="-2.40085"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.21452"
                        y3="0.88248"
                        z3="-0.9374"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.98333"
                        y3="0.76783"
                        z3="2.10136"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.83045"
                        y3="0.11029"
                        z3="0.65204"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.97706"
                        y3="2.46246"
                        z3="-1.63639"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.2160"
                        y3="1.15579"
                        z3="-1.62983"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.77017"
                        y3="2.84568"
                        z3="1.62341"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.33101"
                        y3="2.87709"
                        z3="-0.07326"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.30918"
                        y3="4.4031"
                        z3="-0.61172"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.90229"
                        y3="4.37808"
                        z3="1.13461"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.1535"
                        y3="-2.81624"
                        z3="1.53434"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.17842"
                        y3="-1.03261"
                        z3="-2.30318"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.58884"
                        y3="-2.61366"
                        z3="2.44066"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.07379"
                        y3="-1.01915"
                        z3="3.08047"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.3421"
                        y3="-0.25054"
                        z3="2.97633"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.85359"
                        y3="-1.83581"
                        z3="2.34654"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.16896"
                        y3="-2.35492"
                        z3="2.35629"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.17007"
                        y3="-0.55614"
                        z3="-1.4896"/>
                  <atom elementType="H"
                        id="a51"
                        x3="7.40068"
                        y3="5.3753"
                        z3="0.09057"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.64292"
                        y3="-0.11532"
                        z3="1.99717"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.47187"
                        y3="0.63811"
                        z3="-1.6991"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-8.68573"
                        y3="0.93188"
                        z3="1.01519"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-6.53181"
                        y3="1.6907"
                        z3="-2.68413"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a51" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
               </bondArray>
               <formula concise="C 21 H 25 Cl 1 N 4 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">423.7676999999997</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/C21H25ClN4O3S/c22-18-3-1-17(2-4-18)21-9-10-26(23-21)19-5-7-20(8-6-19)30(28,29)25-13-11-24(12-14-25)15-16-27/h1-8,27H,9-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,28,29,22,23,17,18,21,20,12,13,10,11,14,16,25,30,19,15,24,1,9,7,6,8,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.3,21.3,23.2,28.1,29.1/rA:55ClSO1O1ONNNN2CCCCCC3CC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;;;s8;s6;s6;s7s10;s7s11;s7;s2;s5s14;s15;s15;s8;s8;s20;s17s19;s18s19;s9s21;s24;s25;s25;s26;s27;s1s28s29;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s18;s20;s20;s21;s21;s22;s23;s5;s26;s27;s28;s29;/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-3365.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=000090267-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000090267</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">35 32 16 16 16 14 14 14 14 12 12 12 12 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 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="55">3 0 0 0 0 2 2 2 2 0 0 0 0 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 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">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 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">0.000267 0.000049 0.064694 0.023266</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">-1.173213e-05</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">2987.2233756512</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">366</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">844</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">366</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">118</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">118</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H25ClN4O3S</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="Cl"
                                 id="a1"
                                 x3="-9.191331"
                                 y3="2.151054"
                                 z3="-1.257586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="3.551406"
                                 y3="-2.258172"
                                 z3="-1.083594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.167254"
                                 y3="-3.495264"
                                 z3="-0.223136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.479487"
                                 y3="-2.24032"
                                 z3="-2.708975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.705657"
                                 y3="5.279324"
                                 z3="0.948029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.64131"
                                 y3="-0.780463"
                                 z3="-0.640007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="5.544499"
                                 y3="1.702856"
                                 z3="0.379483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.065604"
                                 y3="-1.257434"
                                 z3="1.000862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-3.02234"
                                 y3="-0.593682"
                                 z3="0.234163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.814012"
                                 y3="-0.626238"
                                 z3="0.82559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.190245"
                                 y3="0.470297"
                                 z3="-1.298897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.926895"
                                 y3="0.423855"
                                 z3="1.028833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.306971"
                                 y3="1.511155"
                                 z3="-1.073385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.471858"
                                 y3="2.816063"
                                 z3="0.683725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.813367"
                                 y3="-1.940807"
                                 z3="-0.439673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.779793"
                                 y3="4.192647"
                                 z3="0.592461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.479306"
                                 y3="-2.396937"
                                 z3="0.847561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.888819"
                                 y3="-1.280159"
                                 z3="-1.274072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.777698"
                                 y3="-1.482663"
                                 z3="0.515762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.580613"
                                 y3="-1.685331"
                                 z3="2.33794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.048982"
                                 y3="-1.176356"
                                 z3="2.311095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.177562"
                                 y3="-2.165586"
                                 z3="1.328706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.410121"
                                 y3="-1.047952"
                                 z3="-0.795334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.153788"
                                 y3="-0.522687"
                                 z3="0.927955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.356929"
                                 y3="0.11911"
                                 z3="0.398801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.546472"
                                 y3="0.175146"
                                 z3="1.179611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.369397"
                                 y3="0.700543"
                                 z3="-0.904421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.714617"
                                 y3="0.79055"
                                 z3="0.682975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.527695"
                                 y3="1.316255"
                                 z3="-1.410206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.688487"
                                 y3="1.35343"
                                 z3="-0.606761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.885775"
                                 y3="-0.27202"
                                 z3="1.329076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.123324"
                                 y3="-1.597907"
                                 z3="1.246831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.064032"
                                 y3="0.272716"
                                 z3="-2.37707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.239216"
                                 y3="0.860195"
                                 z3="-0.870131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.059277"
                                 y3="0.600177"
                                 z3="2.112012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.880268"
                                 y3="0.010343"
                                 z3="0.61917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.992591"
                                 y3="2.469234"
                                 z3="-1.52446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.228958"
                                 y3="1.162322"
                                 z3="-1.600357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.841814"
                                 y3="2.697266"
                                 z3="1.718491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.373672"
                                 y3="2.807534"
                                 z3="0.015791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.345864"
                                 y3="4.359351"
                                 z3="-0.415864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.968799"
                                 y3="4.252973"
                                 z3="1.3341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.213465"
                                 y3="-2.949109"
                                 z3="1.443476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.176434"
                                 y3="-0.986514"
                                 z3="-2.289007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.512313"
                                 y3="-2.783953"
                                 z3="2.439456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.983363"
                                 y3="-1.221753"
                                 z3="3.144322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.251638"
                                 y3="-0.446589"
                                 z3="3.115198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.776846"
                                 y3="-2.000025"
                                 z3="2.42071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.093735"
                                 y3="-2.524236"
                                 z3="2.32582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.156914"
                                 y3="-0.546083"
                                 z3="-1.413866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="7.450913"
                                 y3="5.295245"
                                 z3="0.295234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.568576"
                                 y3="-0.263068"
                                 z3="2.183036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.459513"
                                 y3="0.660351"
                                 z3="-1.51056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-8.625845"
                                 y3="0.831278"
                                 z3="1.286345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.533947"
                                 y3="1.760241"
                                 z3="-2.409747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a51" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 25 Cl 1 N 4 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">423.7676999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H25ClN4O3S/c22-18-3-1-17(2-4-18)21-9-10-26(23-21)19-5-7-20(8-6-19)30(28,29)25-13-11-24(12-14-25)15-16-27/h1-8,27H,9-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,28,29,22,23,17,18,21,20,12,13,10,11,14,16,25,30,19,15,24,1,9,7,6,8,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.3,21.3,23.2,28.1,29.1/rA:55ClSO1O1ONNNN2CCCCCC3CC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;;;s8;s6;s6;s7s10;s7s11;s7;s2;s5s14;s15;s15;s8;s8;s20;s17s19;s18s19;s9s21;s24;s25;s25;s26;s27;s1s28s29;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s18;s20;s20;s21;s21;s22;s23;s5;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1949342 0.0399247 0.0362893</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= 28441 NPrTT= 142481 LenC2= 19710 LenP2D= 57877.</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= 366 RedAO= T EigKep= 5.58D-04 NBF= 366</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366</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= 326 326 326 326 326 MxSgAt= 55 MxSgA2= 55.</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">-2115.24351109367</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2114.89268331650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.350827777171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.42771884089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.535035524384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.63178389649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.204065055606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.98676595816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.354982061668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2115.99455245270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007786494538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2116.01292260627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018370153570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2116.01881373634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005891130075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2116.01944460715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000630870807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2116.01953690568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092298531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2116.01955785720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020951519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2116.01969768199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000139824795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2116.01969532872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002353276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2116.01969863725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003308526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2116.01969849692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000140322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2116.01969874559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000248671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2116.01969877960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2116.01969878108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2116.01969878138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2116.01969878141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2116.01969878154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000136</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">-2116.01969878</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.107605320999e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.094299275914e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.732144363706e+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=2280475045.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      426256 IEndB=      426256 NGot=  4160749568 MDV=  1904989772</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1904989772 LenY=  1904855375</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=  67161 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=    55.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     56 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111</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= 4160748648 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=2280065276.</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= 67161 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 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 0 Test12= 2.93D-14 1.00D-09 XBig12= 1.81D+03 3.55D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 165 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 1 Test12= 2.93D-14 1.00D-09 XBig12= 3.58D+02 3.09D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 2 Test12= 2.93D-14 1.00D-09 XBig12= 1.51D+00 1.34D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 3 Test12= 2.93D-14 1.00D-09 XBig12= 1.58D-03 5.24D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">122 vectors produced by pass 4 Test12= 2.93D-14 1.00D-09 XBig12= 3.21D-07 3.85D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 2.93D-14 1.00D-09 XBig12= 4.08D-11 4.61D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.93D-14 1.00D-09 XBig12= 8.75D-15 8.46D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.04D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 798 with 168 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 376.38 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">605.991 -71.424 258.966 -6.371 -31.690 264.183</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">992.196 -181.003 462.798 -22.583 -94.104 578.306</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">PT6421.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-16T23:53:46.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="118">-100.71310 -88.28876 -18.76242 -18.75625 -18.75612 -14.08373 -14.05808 -14.03083 -14.00243 -9.98082 -9.97764 -9.97275 -9.96650 -9.94988 -9.94548 -9.94476 -9.94455 -9.93636 -9.93581 -9.93550 -9.93504 -9.93436 -9.93420 -9.93417 -9.93342 -9.93291 -9.93128 -9.93038 -9.92891 -9.92450 -9.19211 -7.87988 -7.01784 -7.00422 -7.00375 -5.89988 -5.89755 -5.89738 -0.97811 -0.96576 -0.92812 -0.87294 -0.87046 -0.83427 -0.82621 -0.82105 -0.79180 -0.77212 -0.74778 -0.71350 -0.70699 -0.70569 -0.70303 -0.68956 -0.67931 -0.64129 -0.61751 -0.60559 -0.59375 -0.58469 -0.57697 -0.56832 -0.55487 -0.54572 -0.52596 -0.51250 -0.50542 -0.48824 -0.48194 -0.47298 -0.45771 -0.45079 -0.44685 -0.43703 -0.43110 -0.42750 -0.42557 -0.42429 -0.42095 -0.40972 -0.40814 -0.40358 -0.40280 -0.40056 -0.39996 -0.39110 -0.38117 -0.37762 -0.37564 -0.37040 -0.36592 -0.36268 -0.35822 -0.34822 -0.34428 -0.34180 -0.33471 -0.32910 -0.32830 -0.32456 -0.32229 -0.30721 -0.30614 -0.27851 -0.27734 -0.27475 -0.26614 -0.25395 -0.25262 -0.24969 -0.24092 -0.23289 -0.23189 -0.23131 -0.22352 -0.20540 -0.18670 -0.17714</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="248">-0.10118 -0.07761 -0.06399 -0.06148 -0.06067 -0.02382 -0.01843 -0.00643 0.01083 0.02164 0.03045 0.04979 0.05374 0.06163 0.07066 0.07490 0.08245 0.08287 0.08412 0.08985 0.09147 0.09492 0.09991 0.10687 0.11577 0.12115 0.12264 0.12433 0.12936 0.13182 0.13294 0.13585 0.14523 0.14776 0.14815 0.15454 0.15791 0.15898 0.16169 0.16703 0.17560 0.17754 0.18333 0.18868 0.19224 0.19536 0.19743 0.19915 0.20432 0.20980 0.21236 0.21353 0.21860 0.22377 0.22848 0.22993 0.23596 0.24207 0.24966 0.25689 0.25886 0.26133 0.27178 0.27618 0.28460 0.29116 0.29764 0.29941 0.30550 0.30993 0.31076 0.31325 0.32038 0.32139 0.32618 0.32967 0.33360 0.33817 0.34164 0.34530 0.34783 0.34882 0.34956 0.35721 0.35912 0.36204 0.36852 0.36941 0.37350 0.37831 0.38306 0.38680 0.39006 0.39466 0.39889 0.40291 0.41130 0.41390 0.42005 0.42436 0.43086 0.44521 0.44743 0.44989 0.45338 0.46013 0.46430 0.46978 0.47221 0.47660 0.48592 0.49015 0.50146 0.50557 0.50750 0.51885 0.53056 0.56853 0.57183 0.57888 0.58971 0.59465 0.59688 0.60018 0.61220 0.61905 0.62263 0.62741 0.63121 0.63626 0.64835 0.66088 0.67471 0.68092 0.68571 0.69259 0.69870 0.70100 0.71291 0.72039 0.73040 0.74769 0.75730 0.76600 0.77906 0.79238 0.80384 0.80781 0.81602 0.82314 0.84303 0.84888 0.85841 0.87041 0.87705 0.88517 0.89547 0.90372 0.91122 0.92641 0.93134 0.93300 0.94469 0.94736 0.95393 0.95877 0.96296 0.97154 0.98923 0.99353 0.99854 1.00830 1.01918 1.02390 1.03100 1.04382 1.05865 1.06716 1.08565 1.09673 1.09713 1.09884 1.11408 1.13158 1.13614 1.14162 1.16332 1.17791 1.18534 1.19499 1.20733 1.22730 1.24130 1.24753 1.24973 1.26654 1.31990 1.33025 1.35049 1.39185 1.40457 1.44234 1.45787 1.47166 1.49105 1.51202 1.52885 1.54464 1.58784 1.64144 5.08483 5.12239 5.17583 5.86494 5.89708 5.89965 7.43835 8.79864 22.26330 22.28479 22.46369 22.47682 22.51813 22.52667 22.54323 22.54809 22.55413 22.55857 22.57419 22.60033 22.60993 22.62391 22.62870 22.67044 22.68108 22.68990 22.71617 22.75638 22.76354 31.47937 31.48350 31.52548 31.54235 41.45781 41.46064 41.47432 191.68595 217.70052</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="55">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="55">Cl S O O O N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="55">-0.048927 0.985097 -0.538905 -0.536425 -0.437746 -0.280754 -0.092465 -0.214022 -0.048803 -0.383588 -0.386612 -0.361330 -0.352691 -0.343684 -0.127682 -0.323548 -0.229708 -0.202247 0.422337 -0.409847 -0.571920 -0.358007 -0.369220 0.053034 0.372278 -0.360138 -0.356161 -0.225431 -0.218086 -0.105745 0.211565 0.253596 0.253501 0.213995 0.217106 0.207128 0.207684 0.208375 0.225661 0.174798 0.188267 0.233908 0.280178 0.279176 0.250197 0.247791 0.255861 0.256852 0.248607 0.279485 0.332898 0.239881 0.268830 0.256781 0.258824</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl S O O O N N N N C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.048927 0.985097 -0.538905 -0.536425 -0.104847 -0.280754 -0.092465 -0.214022 -0.048803 0.081574 0.080884 0.062905 0.063369 0.056776 -0.127682 0.098627 0.050470 0.076929 0.422337 0.088141 -0.059207 -0.109400 -0.089735 0.053034 0.372278 -0.120258 -0.087331 0.031350 0.040738 -0.105745</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">-1.53405518e+00 7.86015130e-01 2.04610429e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.05990702e+02 -7.14244762e+01 2.58965537e+02 -6.37128924e+00 -3.16898383e+01 2.64183367e+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">-4.4684 -1.2548 -0.0014 0.0009 0.0018 4.2770 9.9450 15.4106 28.2500</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="159">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="159">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="159">9.8614 15.3611 28.2475 34.7182 39.1973 46.8744 53.0368 63.6403 67.1191 83.9291 89.7883 107.4025 118.8805 131.7782 138.0306 146.0829 164.7404 183.3871 196.3038 208.9357 236.8755 246.9555 255.0088 269.3141 287.5521 293.3054 307.4977 330.7660 334.8232 351.2553 356.2157 373.0411 382.1202 408.2385 409.2084 417.7989 418.5089 441.6402 463.0077 471.5733 476.7155 477.1849 520.4290 538.5514 541.1705 550.7507 618.6814 624.2151 642.6464 684.9612 705.9648 714.7177 718.0783 772.7756 798.4711 803.7213 814.1518 818.9140 826.1949 835.7057 843.5813 844.1267 848.8259 856.4928 856.5720 926.6958 950.1885 955.0542 957.1791 961.9584 978.1485 979.0378 980.8289 987.4349 994.9295 996.1824 1005.0861 1029.4788 1032.4083 1041.6437 1042.5015 1049.1729 1053.5687 1069.0396 1073.2587 1086.8561 1099.6652 1112.5010 1113.9692 1127.8308 1139.3634 1144.2396 1156.4361 1183.5341 1186.7155 1188.3917 1211.2263 1229.9924 1255.3083 1258.2248 1269.2413 1290.1943 1291.6591 1295.0303 1296.8126 1304.0830 1311.0446 1321.8599 1324.2267 1335.4613 1348.8630 1349.4321 1363.0626 1367.5862 1386.1820 1394.3278 1397.5861 1408.4241 1422.1229 1453.1900 1457.8789 1460.8311 1462.4167 1468.5032 1472.5016 1480.9600 1481.1463 1487.7623 1498.7447 1537.9322 1571.7242 1577.5221 1599.3128 1603.7341 2837.1438 2884.2964 2894.0507 2925.9082 2928.0563 2968.5275 2989.8459 3009.6445 3038.3571 3040.1924 3043.9236 3046.0459 3066.3221 3071.4078 3073.4381 3102.4723 3144.1661 3148.9260 3153.2249 3156.6922 3167.8247 3171.9347 3177.0504 3190.0803 3556.4191</array>
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                  <atom elementType="C"
                        id="a25"
                        x3="-5.401285"
                        y3="0.185182"
                        z3="0.217931"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.6041"
                        y3="0.275452"
                        z3="0.974834"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.392056"
                        y3="0.70491"
                        z3="-1.111131"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-7.764243"
                        y3="0.86468"
                        z3="0.430032"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.542198"
                        y3="1.294036"
                        z3="-1.664917"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-7.716633"
                        y3="1.36658"
                        z3="-0.884032"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.824543"
                        y3="-0.144246"
                        z3="1.323173"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.064794"
                        y3="-1.470158"
                        z3="1.324297"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.065703"
                        y3="0.226638"
                        z3="-2.400846"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.214521"
                        y3="0.882476"
                        z3="-0.937397"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.983331"
                        y3="0.767827"
                        z3="2.101365"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.83045"
                        y3="0.110289"
                        z3="0.652041"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.977064"
                        y3="2.462455"
                        z3="-1.636386"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.216004"
                        y3="1.155792"
                        z3="-1.629831"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.770165"
                        y3="2.845676"
                        z3="1.623412"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.331012"
                        y3="2.877087"
                        z3="-0.073256"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.309177"
                        y3="4.403097"
                        z3="-0.61172"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.902285"
                        y3="4.378082"
                        z3="1.134614"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.153497"
                        y3="-2.816235"
                        z3="1.534344"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.178423"
                        y3="-1.032612"
                        z3="-2.303176"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.588842"
                        y3="-2.613658"
                        z3="2.440664"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.073792"
                        y3="-1.019147"
                        z3="3.08047"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.342095"
                        y3="-0.250543"
                        z3="2.976328"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.853591"
                        y3="-1.835806"
                        z3="2.346541"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.168961"
                        y3="-2.354918"
                        z3="2.356289"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.170074"
                        y3="-0.556142"
                        z3="-1.489601"/>
                  <atom elementType="H"
                        id="a51"
                        x3="7.400683"
                        y3="5.3753"
                        z3="0.090569"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.642915"
                        y3="-0.115322"
                        z3="1.99717"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.47187"
                        y3="0.638113"
                        z3="-1.699098"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-8.685726"
                        y3="0.93188"
                        z3="1.015186"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-6.531807"
                        y3="1.690703"
                        z3="-2.684129"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a51" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">423.7676999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H25ClN4O3S/c22-18-3-1-17(2-4-18)21-9-10-26(23-21)19-5-7-20(8-6-19)30(28,29)25-13-11-24(12-14-25)15-16-27/h1-8,27H,9-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,28,29,22,23,17,18,21,20,12,13,10,11,14,16,25,30,19,15,24,1,9,7,6,8,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.3,21.3,23.2,28.1,29.1/rA:55ClSO1O1ONNNN2CCCCCC3CC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;;;s8;s6;s6;s7s10;s7s11;s7;s2;s5s14;s15;s15;s8;s8;s20;s17s19;s18s19;s9s21;s24;s25;s25;s26;s27;s1s28s29;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s18;s20;s20;s21;s21;s22;s23;s5;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
