<?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-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000025703</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.1964"
                        y3="-2.7512"
                        z3="0.3741"/>
                  <atom elementType="S"
                        id="a2"
                        x3="0.0631"
                        y3="-1.4844"
                        z3="1.5396"/>
                  <atom elementType="S"
                        id="a3"
                        x3="0.3133"
                        y3="-1.8245"
                        z3="-2.3603"/>
                  <atom elementType="S"
                        id="a4"
                        x3="-2.1838"
                        y3="-3.4917"
                        z3="1.3468"/>
                  <atom elementType="O" id="a5" x3="7.1453" y3="2.8182" z3="1.2965"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-7.3908"
                        y3="2.8541"
                        z3="-0.5873"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.4675"
                        y3="0.9132"
                        z3="-0.3725"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.2402"
                        y3="1.0575"
                        z3="0.0691"/>
                  <atom elementType="N"
                        id="a9"
                        x3="2.4868"
                        y3="-1.0089"
                        z3="-1.0664"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-2.2892"
                        y3="-0.9556"
                        z3="0.5591"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.3450"
                        y3="-0.3361"
                        z3="0.3965"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.1510"
                        y3="1.3499"
                        z3="-0.8660"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.5944"
                        y3="-0.3655"
                        z3="-0.0598"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.2271"
                        y3="1.2468"
                        z3="1.1202"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.7372"
                        y3="-1.4453"
                        z3="-0.4620"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.5178"
                        y3="0.2757"
                        z3="-1.7502"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.3612"
                        y3="-1.2052"
                        z3="-0.3934"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.9654"
                        y3="0.4412"
                        z3="0.8108"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.0821"
                        y3="1.9594"
                        z3="0.4439"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.4301"
                        y3="1.8586"
                        z3="0.3539"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.3877"
                        y3="-1.8020"
                        z3="-1.0858"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.5619"
                        y3="-1.9653"
                        z3="1.0967"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.5895"
                        y3="1.7728"
                        z3="0.5097"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.2384"
                        y3="2.0883"
                        z3="-0.9133"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.3248"
                        y3="-0.6845"
                        z3="0.7387"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.7206"
                        y3="-0.1824"
                        z3="1.2867"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.2543"
                        y3="2.2658"
                        z3="-1.4603"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.4827"
                        y3="1.5745"
                        z3="-0.0239"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.3232"
                        y3="-0.5204"
                        z3="-0.8618"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.0450"
                        y3="-0.7363"
                        z3="0.8706"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.6286"
                        y3="0.9437"
                        z3="2.0966"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.9495"
                        y3="2.3055"
                        z3="1.1904"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.6785"
                        y3="-2.3756"
                        z3="0.1057"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.4156"
                        y3="-1.6630"
                        z3="-1.2986"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.1007"
                        y3="0.1456"
                        z3="-2.6705"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.5167"
                        y3="0.6167"
                        z3="-2.0304"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.6447"
                        y3="-2.2555"
                        z3="-0.4850"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.9761"
                        y3="-0.9096"
                        z3="-1.3783"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.4712"
                        y3="0.8337"
                        z3="-0.0869"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.2978"
                        y3="0.5943"
                        z3="1.6617"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.9031"
                        y3="2.9479"
                        z3="-0.0010"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.6479"
                        y3="2.0127"
                        z3="1.4511"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.0526"
                        y3="1.4144"
                        z3="1.1420"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.1447"
                        y3="2.8492"
                        z3="0.7336"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.8710"
                        y3="0.8256"
                        z3="0.9775"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.0352"
                        y3="1.8188"
                        z3="-0.4898"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.6542"
                        y3="2.6409"
                        z3="-1.6569"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.5855"
                        y3="1.1540"
                        z3="-1.3625"/>
                  <atom elementType="H"
                        id="a49"
                        x3="8.1080"
                        y3="2.6817"
                        z3="1.3140"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-7.8826"
                        y3="2.9962"
                        z3="-1.4141"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a49" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a50" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
               </bondArray>
               <formula concise="C 14 H 26 N 4 O 2 S 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">384.4353999999998</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/C14H26N4O2S4/c19-11-9-15-1-5-17(6-2-15)13(21)23-24-14(22)18-7-3-16(4-8-18)10-12-20/h19-20H,1-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,14,15,16,17,18,19,20,23,24,21,22,7,8,9,10,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:13.3,14.3,21.1,22.1/rA:50SSS1S1OONNNNCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;s7;s7;s8;s8;s9s11;s9s12;s10s13;s10s14;s7;s8;s1s3s9;s2s4s10;s5s19;s6s20;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s24;s24;s5;s6;/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-28807.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=000025703.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 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">000025703</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">32 32 32 32 16 16 14 14 14 14 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">31.9720718 31.9720718 31.9720718 31.9720718 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 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">0 0 0 0 0 0 2 2 2 2 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 23 23 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">2 21 22 21 22 23 49 24 50 11 12 19 13 14 20 15 16 21 17 18 22 15 25 26 16 27 28 17 29 30 18 31 32 33 34 35 36 37 38 39 40 23 41 42 24 43 44 45 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">2.061 1.7518 1.7516 1.6671 1.6671 1.4216 0.9725 1.4215 0.9724 1.4721 1.4722 1.4625 1.4721 1.4721 1.4624 1.4558 1.4556 1.3555 1.4556 1.4558 1.3555 1.5286 1.0948 1.0982 1.5286 1.0967 1.0983 1.5288 1.0947 1.0983 1.5286 1.0984 1.0967 1.0914 1.0989 1.0971 1.0941 1.0917 1.098 1.0973 1.0923 1.5203 1.0987 1.0981 1.5205 1.0981 1.0986 1.0933 1.0953 1.0953 1.0932</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="94">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">2 1 23 24 11 11 12 13 13 14 15 15 16 17 17 18 7 7 7 15 15 25 7 7 7 16 16 27 8 8 8 17 17 29 8 8 8 18 18 31 9 9 9 11 11 33 9 9 9 12 12 35 10 10 10 13 13 37 10 10 10 14 14 39 7 7 7 23 23 41 8 8 8 24 24 43 1 1 3 2 2 4 5 5 5 19 19 45 6 6 6 20 20 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 2 5 6 7 7 7 8 8 8 9 9 9 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">21 22 49 50 12 19 19 14 20 20 16 21 21 18 22 22 15 25 26 25 26 26 16 27 28 27 28 28 17 29 30 29 30 30 18 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 23 41 42 41 42 42 24 43 44 43 44 44 3 9 9 4 10 10 19 45 46 45 46 46 20 47 48 47 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="94">101.4362 101.4434 107.0846 107.081 110.6357 110.5151 110.5319 110.6355 110.5364 110.5156 116.1873 121.8031 121.7967 116.1985 121.799 121.7888 110.824 111.0318 110.6092 107.4865 109.3136 107.4598 110.8465 110.1909 110.3516 108.2067 109.5824 107.5795 110.8527 111.1693 110.5429 107.4245 109.2916 107.4411 110.8395 110.3453 110.1227 109.6463 108.2266 107.5781 110.9262 115.1684 105.877 110.3502 109.0172 105.0903 110.9324 107.5013 112.0794 110.3933 107.9475 107.9558 110.9222 114.275 106.409 109.7095 109.3154 105.9502 110.9209 107.5732 113.8981 110.4143 105.8383 108.1726 110.6731 110.4328 112.3696 106.8274 110.9963 105.2675 110.67 112.2969 110.4793 110.9695 106.8538 105.3051 124.0156 113.1813 122.7793 124.0234 113.1751 122.7758 108.7446 107.4356 108.3653 112.3428 111.0264 108.7876 108.7364 108.4394 107.2917 111.0077 112.4648 108.758</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="133">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="133">21 2 2 1 1 49 49 49 50 50 50 12 12 12 19 19 19 11 11 11 19 19 19 11 11 11 12 12 12 14 14 14 20 20 20 13 13 13 20 20 20 13 13 13 14 14 14 16 16 16 21 21 21 15 15 15 21 21 21 15 15 16 16 18 18 18 22 22 22 17 17 17 22 22 22 17 17 18 18 7 7 7 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 7 7 7 41 41 41 42 42 42 8 8 8 43 43 43 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="133">1 1 1 2 2 5 5 5 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="133">2 21 21 22 22 23 23 23 24 24 24 11 11 11 11 11 11 12 12 12 12 12 12 19 19 19 19 19 19 13 13 13 13 13 13 14 14 14 14 14 14 20 20 20 20 20 20 15 15 15 15 15 15 16 16 16 16 16 16 21 21 21 21 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="133">22 3 9 4 10 19 45 46 20 47 48 15 25 26 15 25 26 16 27 28 16 27 28 23 41 42 23 41 42 17 29 30 17 29 30 18 31 32 18 31 32 24 43 44 24 43 44 11 33 34 11 33 34 12 35 36 12 35 36 1 3 1 3 13 37 38 13 37 38 14 39 40 14 39 40 2 4 2 4 9 33 34 9 33 34 9 33 34 9 35 36 9 35 36 9 35 36 10 37 38 10 37 38 10 37 38 10 39 40 10 39 40 10 39 40 5 45 46 5 45 46 5 45 46 6 47 48 6 47 48 6 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="133">90.0007 -88.2594 90.0058 61.8032 -120.0008 -179.3594 58.8141 -58.5699 179.2832 58.4772 -58.8336 58.7437 178.1283 -62.6609 -178.5001 -59.1155 60.0954 -58.7206 -178.4733 62.8648 178.5329 58.7802 -59.8817 78.9477 -162.9685 -45.7622 -158.2355 -40.1518 77.0545 -58.714 -178.1296 62.6373 178.536 59.1204 -60.1126 58.7333 -62.9238 178.4623 -178.5047 59.8382 -58.7756 -78.2328 46.3856 163.6235 158.9473 -76.4342 40.8036 49.6543 175.8858 -68.4747 -135.5588 -9.3273 106.3122 -49.6231 71.1613 -170.3663 135.5897 -103.626 14.8464 37.226 -144.4843 -148.279 30.0108 -49.6197 -174.2652 69.1792 135.6027 10.9573 -105.5984 49.6445 -71.2043 168.9177 -135.5773 103.5739 -16.3042 151.7745 -30.0038 -22.7117 155.51 -52.8868 178.2508 63.3189 -174.3798 56.7578 -58.1741 69.2772 -59.5852 -174.5171 52.8314 -66.2277 175.9885 173.7645 54.7054 -63.0784 -69.2045 171.7364 53.9526 52.83 -179.9782 -64.2008 174.4696 -58.3386 57.4388 -69.255 57.9368 173.7142 -52.8699 66.285 -176.8752 69.1964 -171.6487 -54.8088 -173.7277 -54.5727 62.2671 179.261 -61.9509 60.124 58.9996 177.7877 -60.1374 -55.2521 63.5361 -174.389 179.2584 -61.53 60.5798 53.888 173.0996 -64.7906 -60.4093 58.8023 -179.0879</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="133">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">288</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">300</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">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 22578 NPrTT= 108458 LenC2= 17175 LenP2D= 49484.</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= 324 RedAO= T EigKep= 2.67D-03 NBF= 324</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324</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 43 out of a maximum of 288</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="144">0.00087 0.00259 0.00433 0.00609 0.00684 0.00719 0.00827 0.00890 0.00939 0.00985 0.01067 0.01238 0.01326 0.01387 0.01402 0.01471 0.02043 0.02138 0.02214 0.02649 0.02890 0.02939 0.03871 0.04296 0.04308 0.04364 0.04403 0.04709 0.04719 0.04852 0.05022 0.05086 0.05478 0.05563 0.05632 0.05653 0.05659 0.05688 0.05731 0.05783 0.05995 0.06072 0.06169 0.06205 0.06256 0.06340 0.07959 0.08123 0.08785 0.08879 0.09004 0.09042 0.09083 0.09113 0.09146 0.09220 0.09246 0.09280 0.09336 0.09458 0.09831 0.09884 0.10848 0.11221 0.12225 0.12342 0.12765 0.12849 0.13338 0.13393 0.14054 0.14397 0.14902 0.15144 0.16004 0.16053 0.16402 0.16889 0.17897 0.18265 0.19161 0.19699 0.20884 0.21820 0.22050 0.22073 0.22471 0.22646 0.23866 0.23977 0.25198 0.26707 0.27536 0.28148 0.28452 0.29422 0.29749 0.30152 0.30473 0.31384 0.33003 0.33529 0.33640 0.33802 0.33806 0.33832 0.33843 0.33896 0.33899 0.33955 0.33990 0.34005 0.34040 0.34058 0.34070 0.34097 0.34207 0.34234 0.34260 0.34294 0.34347 0.34433 0.34459 0.34504 0.34613 0.34777 0.34985 0.35243 0.36689 0.36700 0.36846 0.37049 0.37237 0.38523 0.39487 0.40965 0.42285 0.43205 0.52769 0.52876 0.55837 0.58646 0.89166 0.99765</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.96746115D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00094774 0.00000081</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000038 0.00000018</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="278">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000066 0.000010 0.005040 0.000948</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">-6.623508e-08</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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 23 23 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">2 21 22 21 22 23 49 24 50 11 12 19 13 14 20 15 16 21 17 18 22 15 25 26 16 27 28 17 29 30 18 31 32 33 34 35 36 37 38 39 40 23 41 42 24 43 44 45 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">2.5275 1.8272 1.8271 1.7272 1.7273 1.4722 0.9895 1.4717 0.9894 1.4842 1.4832 1.4837 1.4823 1.4838 1.4838 1.4847 1.4878 1.3558 1.4875 1.4853 1.3565 1.539 1.1033 1.1202 1.5409 1.105 1.1212 1.541 1.1044 1.1218 1.5393 1.1195 1.1041 1.0993 1.1073 1.1065 1.1017 1.1018 1.1065 1.1073 1.099 1.5348 1.1051 1.1177 1.535 1.1168 1.1046 1.1103 1.1091 1.109 1.111</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="94">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">2 1 23 24 11 11 12 13 13 14 15 15 16 17 17 18 7 7 7 15 15 25 7 7 7 16 16 27 8 8 8 17 17 29 8 8 8 18 18 31 9 9 9 11 11 33 9 9 9 12 12 35 10 10 10 13 13 37 10 10 10 14 14 39 7 7 7 23 23 41 8 8 8 24 24 43 1 1 3 2 2 4 5 5 5 19 19 45 6 6 6 20 20 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 2 5 6 7 7 7 8 8 8 9 9 9 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">21 22 49 50 12 19 19 14 20 20 16 21 21 18 22 22 15 25 26 25 26 26 16 27 28 27 28 28 17 29 30 29 30 30 18 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 23 41 42 41 42 42 24 43 44 43 44 44 3 9 9 4 10 10 19 45 46 45 46 46 20 47 48 47 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="94">118.7462 118.1556 109.5739 109.6426 110.5331 113.0346 112.3114 110.68 113.0425 112.9665 111.9702 126.2074 121.7724 112.0109 121.7351 126.2119 110.703 109.785 111.5562 108.2957 109.035 107.3529 111.0024 108.828 111.9845 108.5835 108.6518 107.6801 111.1792 109.4684 111.5311 108.3855 108.7193 107.4348 110.3059 112.1889 109.1323 108.9092 108.6572 107.5498 110.2221 110.2614 107.5192 110.2677 109.4037 109.1116 109.4824 108.4807 108.7879 109.9411 111.0967 109.001 109.3776 108.7488 108.577 111.089 110.075 108.9234 110.2377 107.4448 110.2058 109.2649 110.4127 109.2137 112.2981 108.5385 112.2912 107.5017 108.8711 107.0971 111.9183 112.3768 108.6856 108.7966 107.846 107.0016 108.1226 125.5093 126.3549 108.6444 125.1126 126.2221 105.2827 110.6311 111.7258 111.1908 109.2509 108.7422 105.4783 111.7932 110.6818 109.3237 110.9806 108.5735</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="132">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="132">21 2 2 1 1 49 49 49 50 50 50 12 12 12 19 19 19 11 11 11 19 19 19 11 11 11 12 12 12 14 14 14 20 20 20 13 13 13 20 20 20 13 13 13 14 14 14 16 16 16 21 21 21 15 15 15 21 21 21 15 15 16 16 18 18 18 22 22 22 17 17 17 22 22 22 17 17 18 18 7 7 7 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 7 7 7 41 41 41 42 42 42 8 8 8 43 43 43 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="132">1 1 1 2 2 5 5 5 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="132">2 21 21 22 22 23 23 23 24 24 24 11 11 11 11 11 11 12 12 12 12 12 12 19 19 19 19 19 19 13 13 13 13 13 13 14 14 14 14 14 14 20 20 20 20 20 20 15 15 15 15 15 15 16 16 16 16 16 16 21 21 21 21 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="132">22 3 9 4 10 19 45 46 20 47 48 15 25 26 15 25 26 16 27 28 16 27 28 23 41 42 23 41 42 17 29 30 17 29 30 18 31 32 18 31 32 24 43 44 24 43 44 11 33 34 11 33 34 12 35 36 12 35 36 1 3 1 3 13 37 38 13 37 38 14 39 40 14 39 40 2 4 2 4 9 33 34 9 33 34 9 33 34 9 35 36 9 35 36 9 35 36 10 37 38 10 37 38 10 37 38 10 39 40 10 39 40 10 39 40 5 45 46 5 45 46 5 45 46 6 47 48 6 47 48 6 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="132">64.7771 -164.4827 16.7745 -161.2673 20.3093 -179.9382 59.8446 -61.461 176.6441 57.9256 -63.2463 57.4172 176.9286 -64.1957 -175.7294 -56.2181 62.6576 -58.0194 -177.4631 63.6104 174.7271 55.2835 -63.6431 76.4089 -164.8828 -46.6797 -157.6849 -38.9766 79.2266 -58.0258 -177.744 63.4988 174.1107 54.3924 -64.3647 57.632 -63.9759 176.934 -174.4629 63.9292 -55.1609 -80.2957 42.4731 160.7049 153.0443 -84.1868 34.045 56.5962 178.5674 -62.5832 -125.955 -3.9838 114.8656 -56.5965 63.382 -178.1734 125.8248 -114.1967 4.2479 9.7703 -168.746 -173.0128 8.4708 -56.3641 -177.8428 63.773 125.8567 4.378 -114.0062 56.9631 -62.0133 179.0899 -125.3779 115.6456 -3.2512 -172.6154 9.2364 9.9367 -168.2115 -56.3346 -178.302 61.691 -176.7377 61.2948 -58.7121 66.7506 -55.2168 -175.2237 56.9419 -62.1383 177.1177 176.5318 57.4516 -63.2924 -66.6182 174.3017 53.5576 56.5279 176.5821 -62.6872 176.8883 -63.0575 57.6732 -66.6244 53.4298 174.1605 -56.7263 61.1341 -178.7308 66.8065 -175.3331 -55.198 -176.3164 -58.456 61.6791 177.6209 -62.5317 57.4959 58.3045 178.1519 -61.8205 -57.389 62.4584 -177.514 178.5696 -61.0771 58.6568 53.7896 174.1429 -66.1232 -61.9361 58.4172</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="132">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.1964"
                                 y3="-2.7512"
                                 z3="0.3741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.0631"
                                 y3="-1.4844"
                                 z3="1.5396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="0.3133"
                                 y3="-1.8245"
                                 z3="-2.3603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="-2.1838"
                                 y3="-3.4917"
                                 z3="1.3468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="7.1453" y3="2.8182" z3="1.2965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-7.3908"
                                 y3="2.8541"
                                 z3="-0.5873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.4675"
                                 y3="0.9132"
                                 z3="-0.3725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.2402"
                                 y3="1.0575"
                                 z3="0.0691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.4868"
                                 y3="-1.0089"
                                 z3="-1.0664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-2.2892"
                                 y3="-0.9556"
                                 z3="0.5591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.3450"
                                 y3="-0.3361"
                                 z3="0.3965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.1510"
                                 y3="1.3499"
                                 z3="-0.8660">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.5944"
                                 y3="-0.3655"
                                 z3="-0.0598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.2271"
                                 y3="1.2468"
                                 z3="1.1202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.7372"
                                 y3="-1.4453"
                                 z3="-0.4620">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.5178"
                                 y3="0.2757"
                                 z3="-1.7502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.3612"
                                 y3="-1.2052"
                                 z3="-0.3934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.9654"
                                 y3="0.4412"
                                 z3="0.8108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.0821"
                                 y3="1.9594"
                                 z3="0.4439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.4301"
                                 y3="1.8586"
                                 z3="0.3539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.3877"
                                 y3="-1.8020"
                                 z3="-1.0858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.5619"
                                 y3="-1.9653"
                                 z3="1.0967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.5895"
                                 y3="1.7728"
                                 z3="0.5097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.2384"
                                 y3="2.0883"
                                 z3="-0.9133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.3248"
                                 y3="-0.6845"
                                 z3="0.7387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.7206"
                                 y3="-0.1824"
                                 z3="1.2867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.2543"
                                 y3="2.2658"
                                 z3="-1.4603">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.4827"
                                 y3="1.5745"
                                 z3="-0.0239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.3232"
                                 y3="-0.5204"
                                 z3="-0.8618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.0450"
                                 y3="-0.7363"
                                 z3="0.8706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.6286"
                                 y3="0.9437"
                                 z3="2.0966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.9495"
                                 y3="2.3055"
                                 z3="1.1904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.6785"
                                 y3="-2.3756"
                                 z3="0.1057">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.4156"
                                 y3="-1.6630"
                                 z3="-1.2986">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.1007"
                                 y3="0.1456"
                                 z3="-2.6705">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.5167"
                                 y3="0.6167"
                                 z3="-2.0304">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.6447"
                                 y3="-2.2555"
                                 z3="-0.4850">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.9761"
                                 y3="-0.9096"
                                 z3="-1.3783">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.4712"
                                 y3="0.8337"
                                 z3="-0.0869">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.2978"
                                 y3="0.5943"
                                 z3="1.6617">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.9031"
                                 y3="2.9479"
                                 z3="-0.0010">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.6479"
                                 y3="2.0127"
                                 z3="1.4511">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.0526"
                                 y3="1.4144"
                                 z3="1.1420">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.1447"
                                 y3="2.8492"
                                 z3="0.7336">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.8710"
                                 y3="0.8256"
                                 z3="0.9775">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.0352"
                                 y3="1.8188"
                                 z3="-0.4898">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.6542"
                                 y3="2.6409"
                                 z3="-1.6569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.5855"
                                 y3="1.1540"
                                 z3="-1.3625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="8.1080"
                                 y3="2.6817"
                                 z3="1.3140">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-7.8826"
                                 y3="2.9962"
                                 z3="-1.4141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a49" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a50" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 26 N 4 O 2 S 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">384.4353999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H26N4O2S4/c19-11-9-15-1-5-17(6-2-15)13(21)23-24-14(22)18-7-3-16(4-8-18)10-12-20/h19-20H,1-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,14,15,16,17,18,19,20,23,24,21,22,7,8,9,10,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:13.3,14.3,21.1,22.1/rA:50SSS1S1OONNNNCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;s7;s7;s8;s8;s9s11;s9s12;s10s13;s10s14;s7;s8;s1s3s9;s2s4s10;s5s19;s6s20;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s24;s24;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2481581 0.0767196 0.0668343</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="324">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="324">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</array>
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                             dataType="xsd:double"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.6396 12.0636 -3.4338</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">35.7200 -27.3845 -8.3355 -9.6396 12.0636 -3.4338</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">247.5035 225.2911 -24.7512 20.7986 15.7027 -116.6517 -35.5156 92.0349 -51.6496 -0.0950</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12574.7884 -4429.4018 -1622.2872 197.1617 1117.8995 -271.0332 48.1276 54.6909 46.3077 -3517.9127 -2655.5021 -984.1196 -327.3074 69.6932 -157.3953</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
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                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a49" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a50" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
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                           <bond atomRefs2="a10 a22" order="S"/>
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                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
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                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
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                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
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                           <bond atomRefs2="a17 a37" order="S"/>
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                           <bond atomRefs2="a18 a40" order="S"/>
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                           <bond atomRefs2="a19 a41" order="S"/>
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                           <bond atomRefs2="a24 a47" order="S"/>
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                        <formula concise="C 14 H 26 N 4 O 2 S 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">384.4353999999998</scalar>
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                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/2C7H13N2OS2/c2*10-6-5-8-1-3-9(4-2-8)7(11)12/h2*10H,1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,15,16,19,23,21,7,9,5,1,3;13,14,17,18,20,24,22,8,10,6,2,4/E:2*(1,2)(3,4)(11,12)/CRV:2*7.3,11.1,12.1/rA:50S1S1S1S1OONNNNCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s7;s8;s8;s9s11;s9s12;s10s13;s10s14;s7;s8;s1s3s9;s2s4s10;s5s19;s6s20;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s24;s24;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.696618 4.766383 2.439675 0.000000 3.314597 3.503006 4.152666 4.861396 5.848267 8.522560 2.487220 5.792251 1.484667 4.593780 1.538959 2.888415 5.511496 4.888837 0.000000 4.217814 5.443696 3.171632 6.899472 6.152931 7.664128 2.492524 5.838604 1.487805 5.817978 2.901183 1.540928 5.994505 4.969179 2.463859 0.000000 5.416696 4.214271 6.940344 3.169476 7.073349 5.835194 5.790370 2.494455 5.783454 1.487506 4.874652 6.003736 1.541020 2.906574 5.539787 6.574777 0.000000 3.504870 3.306418 4.974806 4.152200 8.276058 6.146612 5.851415 2.481172 4.653894 1.485331 4.902642 5.616606 2.884856 1.539298 4.910079 5.641343 2.464753 0.000000 6.636253 6.404159 6.664504 6.132148 2.390385 7.089508 1.483656 5.773886 4.301039 5.858461 2.475355 2.464145 5.102933 5.778155 3.829183 3.826131 5.843398 6.443733 0.000000 6.332135 6.627072 6.152397 6.676025 7.362398 2.393335 5.793742 1.483798 5.854151 4.304095 5.739450 5.166580 2.473956 2.474130 6.402443 5.900534 3.833495 3.823697 5.757860 0.000000 1.827194 3.764178 1.727211 6.006506 7.823046 8.005035 4.176385 5.318160 1.355795 4.651545 3.616031 3.574015 5.692152 4.001985 2.533871 2.485156 5.826262 4.164784 5.515674 5.848431 0.000000 3.752982 1.827118 6.033128 1.727319 7.323276 7.811890 5.320057 4.172635 4.633233 1.356529 3.974337 5.726047 3.572948 3.614157 4.092932 5.832566 2.485073 2.535167 5.863179 5.520476 4.602323 0.000000 7.556929 6.971047 7.876244 6.339350 1.472175 8.397043 2.506937 7.006424 5.302604 6.695988 3.158434 3.796900 6.120787 7.045539 4.476872 4.954027 6.640484 7.507169 1.534775 7.112583 6.582676 6.461298 0.000000 7.763119 7.871085 7.633384 7.554162 8.079886 1.471744 7.076606 2.501656 7.372901 5.298410 7.063951 6.531957 3.191728 3.782806 7.848026 7.378580 4.486437 4.920305 6.810972 1.534998 7.374181 6.574093 8.072062 0.000000 5.065247 4.239246 6.122121 4.158951 4.107573 8.454934 2.128057 5.914962 3.421226 4.669927 1.103268 3.397228 5.125088 5.500762 2.156757 3.887587 5.138747 5.513883 2.703782 6.523731 4.522232 4.092047 2.819262 7.751354 0.000000 4.186669 3.684922 5.103607 3.868210 4.704595 6.863686 2.163215 4.168156 2.782426 3.311997 1.120213 2.755370 3.560161 3.737847 2.178945 3.348366 3.782920 3.946366 2.788392 4.801708 3.625219 3.191619 3.670846 6.095897 1.791453 0.000000 6.109678 6.906193 5.018364 7.631863 4.788541 6.879665 2.116336 5.973457 3.421396 6.595387 3.391443 1.105019 5.962306 5.608256 3.877715 2.163520 6.904817 6.594479 2.667872 5.632128 4.475837 6.798761 3.938496 6.892826 4.224648 3.764524 0.000000 4.951528 5.634043 4.275597 6.336604 5.108518 5.684800 2.168436 4.217098 2.766345 4.925612 2.757116 1.121204 4.291844 3.824894 3.329499 2.176385 5.234823 4.849634 2.789253 4.049290 3.568691 5.316506 4.277595 5.428576 3.773210 2.600186 1.797418 0.000000 6.846085 6.099308 7.638685 5.014952 6.509720 4.074006 5.884235 2.123180 6.529428 3.417964 5.474991 5.933298 1.104379 3.396637 6.469583 6.875609 2.160548 3.875827 5.520910 2.683894 6.757967 4.471556 6.451795 2.853536 5.844576 4.410797 6.569206 5.006607 0.000000 5.545530 4.941661 6.290665 4.284090 5.382539 4.723709 4.143504 2.162383 4.835523 2.765649 3.701911 4.258101 1.121764 2.751286 4.719809 5.182172 2.177765 3.325309 3.982750 2.800830 5.239260 3.568401 5.018942 3.740889 4.171093 2.647717 5.002286 3.428566 1.794542 0.000000 3.583474 4.159814 3.866717 5.103243 6.970211 5.134924 4.246615 2.170130 3.323010 2.781690 3.755249 3.673944 2.764262 1.119491 3.928777 3.863837 3.354731 2.177061 4.875227 2.806070 3.166648 3.618450 6.184955 4.290957 4.661021 2.907071 4.551951 2.787187 3.775792 2.602625 0.000000 4.211568 5.056525 4.286361 6.126673 8.617253 4.810958 6.004642 2.120014 4.754211 3.425854 5.533451 5.264441 3.393035 1.104099 5.544828 5.286280 3.891634 2.162373 6.583727 2.684215 4.167834 4.526501 7.929137 3.906043 6.417037 4.666179 6.018665 4.313964 4.224185 3.764219 1.793797 0.000000 2.771540 2.499951 4.386125 4.140349 6.514527 8.895933 3.439238 5.810047 2.131420 4.104226 2.179173 3.881884 5.488761 4.828875 1.099254 3.417298 5.218039 4.506987 4.643752 6.646647 2.667984 3.373882 5.181506 8.064261 2.501629 2.482044 4.918487 4.137267 6.489977 4.848761 4.038741 5.514229 0.000000 4.043514 4.289883 4.647637 5.626478 5.955025 9.444225 2.748694 6.868262 2.102373 5.659910 2.174084 3.277317 6.557017 5.973768 1.107257 2.704759 6.590089 6.001107 4.107510 7.404523 3.184581 5.049632 4.501688 8.848757 2.475555 3.095003 4.071914 3.995082 7.478279 5.707553 4.985406 6.588005 1.797608 0.000000 4.824569 6.002852 3.789051 7.483033 6.266153 8.670659 2.766766 6.911683 2.116957 6.707837 3.304632 2.182141 6.977407 6.044316 2.726435 1.106476 7.495749 6.623474 4.114610 6.973368 3.152183 6.560462 4.991352 8.433165 4.098456 4.023815 2.482261 3.097346 7.840808 6.105635 4.938726 6.372178 3.726982 2.495856 0.000000 4.378104 5.992503 2.589215 7.629189 6.992163 7.420073 3.451528 5.870485 2.117338 6.208207 3.890732 2.193244 6.285452 4.944536 3.406608 1.101703 6.969894 5.771969 4.647432 5.776198 2.560155 6.393772 5.892286 7.247303 4.925783 4.149538 2.535401 2.481868 7.160058 5.591249 3.906513 5.032274 4.233440 3.701981 1.797726 0.000000 5.957221 4.375953 7.638562 2.587278 6.601606 6.516334 5.779064 3.452483 6.137962 2.116682 4.812468 6.253370 2.193334 3.893027 5.633044 6.925339 1.101842 3.407130 5.683258 4.656731 6.359097 2.558938 6.243399 5.225226 4.840835 3.803373 7.142899 5.610955 2.530575 2.482456 4.151464 4.927920 5.288171 6.602842 7.752350 7.463088 0.000000 6.003308 4.823377 7.567227 3.780195 8.081833 5.940051 6.871999 2.775948 6.699395 2.117976 5.959609 7.003366 2.183977 3.318188 6.539718 7.522454 1.106529 2.732034 6.912833 4.122312 6.586848 3.152208 7.717520 4.497375 6.227455 4.866660 7.888167 6.172442 2.482478 3.099685 4.036141 4.110385 6.149277 7.603916 8.477615 7.830437 1.797014 0.000000 4.328246 4.045093 5.782290 4.646579 9.158911 6.227100 6.916448 2.734738 5.732653 2.101988 5.977145 6.659613 3.264640 2.172599 6.004930 6.702309 2.700005 1.107271 7.424903 4.087635 5.147793 3.189364 8.478114 4.911161 6.541128 4.988431 7.603413 5.831649 4.061284 3.983903 3.092267 2.478026 5.549249 7.090742 7.700142 6.761256 3.699807 2.495965 0.000000 2.530822 2.761197 4.285203 4.384157 8.700815 6.985587 5.915700 3.435800 4.213099 2.131116 4.896061 5.631804 3.881313 2.181127 4.559707 5.360525 3.417313 1.099006 6.733081 4.642552 3.492214 2.667749 7.776473 5.850724 5.538100 4.111294 6.647922 5.007560 4.918408 4.137658 2.482019 2.512409 4.052316 5.594249 6.275295 5.459864 4.232747 3.728843 1.798556 0.000000 7.304513 7.336032 6.918327 7.176381 2.576896 6.911053 2.113035 6.167005 4.802952 6.670478 3.400321 2.548747 5.653559 6.240394 4.594613 4.002656 6.592640 7.103884 1.105053 5.883665 5.996331 6.807378 2.144008 6.865698 3.754771 3.694983 2.282683 2.885450 5.984318 4.567026 5.326574 6.932650 5.508519 4.802559 4.241969 4.657486 6.520434 7.621382 8.063176 7.410750 0.000000 6.590702 6.164703 6.817779 5.587492 2.595081 6.288021 2.169877 4.933027 4.593326 5.170627 2.681188 2.919945 4.135113 5.149285 4.156035 4.321584 4.944360 5.823111 1.117657 4.955831 5.654352 5.330650 2.171249 5.906708 2.921560 2.530602 3.278863 2.810044 4.458191 3.027151 4.389643 6.024286 4.800985 4.673769 4.831824 5.049600 4.772888 5.982285 6.725706 6.271216 1.787876 0.000000 6.455421 6.740370 6.114931 6.711086 6.399292 2.567284 4.987887 2.170388 5.479916 4.612358 5.153811 4.377375 2.654200 2.972667 5.970125 5.318329 4.147429 4.351887 4.819200 1.116794 5.715352 5.673647 6.199484 2.169830 5.937310 4.320275 4.731923 3.285610 2.842339 2.528705 2.888116 3.348853 6.370726 6.896169 6.337702 5.272366 4.789211 4.666412 4.829365 5.097252 4.845406 4.051726 0.000000 6.168026 6.867024 5.607639 7.332143 8.079763 2.617273 6.125930 2.114703 5.788871 4.795757 6.126657 5.262503 3.390509 2.536224 6.572350 5.778542 4.600521 3.996476 6.282058 1.104594 5.607833 5.999708 7.722146 2.148391 7.021800 5.270747 5.680783 4.155322 3.742808 3.672401 2.848275 2.289914 6.843365 7.551300 6.865925 5.454723 5.515049 4.841371 4.237756 4.635269 6.328587 5.618991 1.785712 0.000000 7.233995 6.327051 7.956109 5.490581 2.133552 8.788232 2.808993 6.974873 5.275667 6.231515 2.907142 4.249238 5.964547 6.962108 4.205458 5.235056 6.229840 7.197399 2.195531 7.306538 6.502087 5.820720 1.110333 8.284065 2.219864 3.398453 4.631274 4.676453 6.343004 4.914234 6.162823 7.918668 4.710914 4.256491 5.296357 6.246403 5.712662 7.304571 8.151598 7.441320 3.083720 2.541025 6.506066 7.966580 0.000000 7.865099 7.465506 8.000978 7.109331 2.146208 9.200306 2.739391 7.862082 5.428742 7.506071 3.569627 3.960651 7.077862 7.768496 4.624822 4.935342 7.589085 8.241252 2.169816 7.924259 6.768778 7.190302 1.109101 8.953889 3.248866 4.319339 3.940741 4.677872 7.472317 5.963480 6.825218 8.589753 5.421589 4.389857 4.729648 5.888230 7.230504 8.681645 9.259183 8.397315 2.479949 3.089326 6.986187 8.436304 1.803972 0.000000 7.920743 8.061360 7.884575 7.842180 9.094717 2.146566 7.916658 2.761848 7.900609 5.450795 7.773342 7.336328 3.659283 3.930502 8.428814 8.034393 4.694196 4.901830 7.763013 2.170860 7.725767 6.788576 9.026902 1.108978 8.470260 6.761087 7.764666 6.218827 3.378397 4.420739 4.663940 3.862977 8.538324 9.469885 9.118824 7.839697 5.536010 4.461208 4.656269 5.824403 7.875011 6.858835 3.087057 2.463307 9.169028 9.912795 0.000000 8.156078 7.927858 8.304464 7.202162 7.657722 2.134297 7.110931 2.769276 7.715189 5.237716 7.048599 6.786746 2.923122 4.218901 7.990095 7.767891 4.168406 5.161706 6.668316 2.193552 7.838985 6.454718 7.785784 1.110970 7.600100 6.054560 7.170269 5.730485 2.230615 3.497240 4.703621 4.579592 8.171809 8.984089 8.788125 7.782084 4.726043 4.165508 5.148653 6.178550 6.790800 5.666894 2.561655 3.085542 7.939013 8.743426 1.802485 0.000000 9.473485 8.627839 9.862430 7.449892 0.989458 9.205592 4.502561 8.271605 7.319279 8.091969 5.088083 5.680945 7.212959 8.584958 6.454118 6.936328 7.742335 9.044480 3.270729 8.288771 8.578345 7.888418 2.030357 8.968947 4.589943 5.431697 5.650216 6.037570 7.264158 6.194701 7.846946 9.511988 7.064594 6.458920 6.954315 7.823955 7.166890 8.738841 9.919429 9.453330 3.492296 3.514105 7.347685 9.033634 2.406900 2.432208 9.973675 8.487734 0.000000 9.569243 9.841917 9.028198 9.486625 8.942238 0.989438 8.355896 4.499536 8.907683 7.315069 8.617922 7.701190 5.108023 5.677252 9.471705 8.646937 6.453887 6.910992 7.911925 3.272747 8.975060 8.568648 9.160563 2.030770 9.319488 7.752453 7.801123 6.648108 4.598559 5.491940 6.060228 5.635974 9.823488 10.398395 9.646394 8.402562 7.096226 6.441846 6.882991 7.792627 7.712733 7.075331 3.505088 3.511022 9.551590 9.990138 2.412577 2.429450 9.824032 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1400309 0.1309351 0.1176556</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= 288 288 290 291 291 MxSgAt= 50 MxSgA2= 50.</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 22578 NPrTT= 108458 LenC2= 18954 LenP2D= 55176.</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= 324 RedAO= T EigKep= 2.42D-03 NBF= 324</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324</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= 298 301 301 301 301 MxSgAt= 50 MxSgA2= 50.</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">-2508.79403922210</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2508.82764597368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033606751589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2508.97004073045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.142394756761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2507.04306224577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.926978484672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.01134163488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.968279389104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.07968780271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068346167836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.13137875603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051690953314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.13802945345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006650697418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.13849841467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000468961221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.13862646719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000128052518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.13863761676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011149574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.13864184238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004225623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.13870505772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063215333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.13870633206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001274348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.13870608867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000243395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.13870645790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000369229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.13870646724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.13870647512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.13870647566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.13870647564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</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">-2509.13870648</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.502649642106e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.158634273710e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.743127284418e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1403539589.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      338114 IEndB=      338114 NGot=  4160749568 MDV=  2774373880</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2774373880 LenY=  2774268463</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=  52650 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.21905918e+00 1.81846511e+00 -7.16626773e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">16 16 16 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025910380 -0.085543230 0.006061378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020347493 0.051140023 0.056683842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022993646 -0.000874890 -0.017121752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001926290 -0.028005490 0.002384420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002595968 0.027837833 0.018896351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019926622 0.016960850 0.021901402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002746598 0.002405492 -0.004689561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002289476 0.005245847 -0.003255115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006962955 0.003680480 0.012677895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000796722 -0.003313802 0.005752246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000518751 -0.008275259 -0.006147462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004869826 -0.007755724 -0.003770123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007086836 -0.005127360 -0.005056259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000511342 -0.002909917 -0.009295392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021210046 0.009891541 -0.000978627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009377362 0.006160959 -0.012087568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012987587 0.010741780 -0.008872889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001573212 0.016239849 -0.009028893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011600194 0.008653374 -0.005477226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002728129 0.012646751 -0.007816791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004675855 0.020185165 -0.025809669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039522401 -0.008877033 -0.006545083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000536426 -0.009957575 -0.005715403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006895899 -0.006883596 -0.006236570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006447553 0.001233150 0.001205802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008235176 0.000530021 0.011150629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002580965 0.003922362 -0.002755814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010604608 0.002366941 0.009216412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004283476 0.002534784 -0.004294238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005267067 -0.005701322 0.010954891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002398007 -0.004435887 0.013188458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000106438 0.005481748 -0.001420271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009730640 -0.002074716 0.003545607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007561731 0.000814774 -0.005638338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003702343 0.004745637 -0.007704419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006731752 -0.006732508 -0.001349780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004485353 -0.006519800 0.008868863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001929623 0.004468283 -0.007545849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002867388 0.008071320 -0.004903479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005578242 -0.006430042 0.003152584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001551052 0.003093908 -0.004942038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002002890 -0.001496192 0.012582125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009308644 -0.006569587 0.006119331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004338444 0.004249791 0.000728729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002661354 -0.015331780 -0.000147462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003612054 -0.005500006 -0.012666128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013400248 -0.000834507 -0.004736253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004908077 -0.014118695 -0.004386113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015550576 0.003935529 0.004386018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012560363 0.006030729 -0.009062418</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.085543230</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013551125</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.22860604434</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.22861546062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009416280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.22861535977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000100859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.22861534145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000018314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.22861553055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000189102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.22861555639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.22861555985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.22861556031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.22861556042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000112</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">-2509.22861556</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.500488260336e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.173680327955e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.819271249449e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1403539589.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      338114 IEndB=      338114 NGot=  4160749568 MDV=  2774373880</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2774373880 LenY=  2774268463</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=  52650 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="324">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="324">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="324">-88.108265 -88.107577 -88.063875 -88.062894 -18.768135 -18.767831 -14.071436 -14.071181 -14.011600 -14.011335 -10.012415 -10.012022 -9.953436 -9.952967 -9.952789 -9.952370 -9.949741 -9.949403 -9.944503 -9.944134 -9.940004 -9.939845 -9.931340 -9.931138 -7.706854 -7.706232 -7.664975 -7.664033 -5.730995 -5.730311 -5.724796 -5.724180 -5.716971 -5.716376 -5.688454 -5.687511 -5.679921 -5.679144 -5.677714 -5.676601 -0.933689 -0.933271 -0.916481 -0.915878 -0.857985 -0.857616 -0.751005 -0.747269 -0.724109 -0.723035 -0.696767 -0.692943 -0.660120 -0.644240 -0.641844 -0.632468 -0.604750 -0.600552 -0.575305 -0.573545 -0.546366 -0.545649 -0.505608 -0.504437 -0.473296 -0.471207 -0.459664 -0.450044 -0.444115 -0.443483 -0.440650 -0.434402 -0.433165 -0.427816 -0.421463 -0.417939 -0.410786 -0.401981 -0.398937 -0.387789 -0.375969 -0.375610 -0.359265 -0.358446 -0.348788 -0.344970 -0.338783 -0.338387 -0.336376 -0.335730 -0.327083 -0.321874 -0.319769 -0.315638 -0.313513 -0.312840 -0.287530 -0.286995 -0.276388 -0.235830 -0.227801 -0.227104 -0.223889 -0.219021 -0.204314 -0.200550 -0.192486 -0.190261 -0.182498 -0.135502 -0.067721 -0.067109 -0.007835 0.014313 0.017790 0.022543 0.040831 0.049032 0.049732 0.061021 0.061855 0.065649 0.069821 0.079845 0.088289 0.095442 0.098478 0.103100 0.105433 0.109966 0.112966 0.120289 0.121634 0.123648 0.128326 0.132676 0.136653 0.141494 0.143907 0.148023 0.150570 0.154542 0.163592 0.166642 0.168369 0.173374 0.176321 0.177561 0.180275 0.185652 0.187666 0.188869 0.191916 0.197863 0.201996 0.207961 0.211084 0.221747 0.230237 0.231738 0.241874 0.245114 0.258420 0.264271 0.275175 0.275905 0.279156 0.295346 0.299584 0.309506 0.311960 0.314412 0.322944 0.324750 0.330078 0.334379 0.336545 0.337515 0.341464 0.344903 0.348126 0.360560 0.377418 0.383415 0.385406 0.396787 0.406780 0.411551 0.417625 0.420780 0.434593 0.442477 0.443312 0.448267 0.453148 0.457987 0.472205 0.479885 0.485277 0.491048 0.494555 0.513474 0.520198 0.532521 0.542810 0.543734 0.549302 0.553815 0.586901 0.592756 0.600090 0.604787 0.617611 0.622646 0.633237 0.646837 0.651965 0.655481 0.659602 0.663840 0.696315 0.701501 0.724027 0.728229 0.750239 0.767372 0.770150 0.786243 0.790737 0.796527 0.816637 0.834082 0.838178 0.841062 0.854528 0.862198 0.867573 0.880094 0.893133 0.903243 0.914870 0.919997 0.928582 0.936602 0.943919 0.967020 0.976839 0.985800 0.996073 1.000022 1.003031 1.022117 1.027673 1.045332 1.055129 1.064297 1.075800 1.083084 1.099401 1.105349 1.118327 1.136651 1.146234 1.153104 1.160973 1.168613 1.185388 1.192520 1.211587 1.221105 1.247520 1.260147 1.266251 1.312746 1.322505 1.335345 1.404191 1.415205 1.495009 1.497394 1.523256 1.524733 1.640761 1.642504 5.105060 5.107418 5.123948 5.124956 5.134333 5.153868 5.162469 5.164310 5.170751 5.174289 5.201851 5.258627 7.287167 7.303485 7.458499 7.466432 22.388767 22.396248 22.460501 22.476493 22.516338 22.526074 22.554232 22.561232 22.586556 22.602529 22.623054 22.626070 22.658029 22.662318 31.446218 31.462735 31.519346 31.522732 41.467002 41.468742 191.495777 191.519841 191.702711 191.721516</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="324">121.096228 121.096210 121.096238 121.096236 29.119297 29.119294 22.046508 22.046533 22.049369 22.049378 15.958180 15.958224 15.956824 15.959849 15.956763 15.959812 15.956445 15.956477 15.957422 15.957641 15.957132 15.957433 15.957435 15.957497 18.395906 18.395827 18.392397 18.392349 17.455030 17.455080 17.464705 17.464607 17.474844 17.474687 17.451613 17.451557 17.465898 17.465669 17.468498 17.468629 2.539823 2.539210 1.830865 1.835151 1.798278 1.799538 1.883984 1.835557 1.477920 1.475648 1.718347 1.721984 2.081149 1.831116 1.905931 2.087824 1.680912 1.935791 1.693356 1.696495 1.430963 1.437555 1.270587 1.278604 1.499468 1.525300 1.501939 1.378070 1.123053 1.186183 1.313362 1.117193 1.347808 1.489282 1.331717 1.333658 1.485576 1.255580 1.280652 1.982747 1.345262 1.298254 1.425140 1.421252 1.451465 1.319787 1.269922 1.379681 1.336529 1.229258 1.587400 1.535414 1.523284 1.413609 1.647942 1.700202 2.039992 2.031846 1.867797 1.840687 2.114160 2.145279 1.920874 1.869928 1.917198 1.921593 1.795839 1.875143 1.721496 2.486466 1.949025 1.990500 2.426948 2.485222 1.401509 1.528882 1.280059 2.012331 2.034052 1.541427 1.551460 1.575064 1.252695 1.339470 1.424240 1.126109 1.290663 1.300221 1.298850 1.339760 1.300677 1.401193 1.520405 1.442744 1.454170 1.486903 1.486027 1.554904 1.434960 1.460858 1.506694 1.402929 1.400596 1.298675 1.471877 1.401905 1.492289 1.476649 1.475263 1.569843 1.354904 1.437143 1.391297 1.603660 1.533182 1.486767 1.479272 1.537003 1.321443 1.660488 1.626032 1.387924 1.719590 1.540375 1.557151 1.470012 1.806874 1.457210 1.555511 1.802188 1.494219 1.870560 2.223054 2.119105 2.089005 2.263768 2.087987 2.134600 2.134307 2.049301 2.163497 2.208231 1.896806 1.873973 1.961570 2.136121 2.289031 2.291545 1.870712 2.037386 2.127467 2.548934 2.439229 2.558848 2.417042 2.457472 2.203437 2.187635 2.489138 2.057048 2.296789 2.271733 2.642577 2.544255 2.632134 2.676486 2.417188 2.272510 2.400252 2.298393 2.477599 2.539199 2.377656 2.367447 2.618686 2.501771 2.524976 2.315014 2.480243 2.464657 2.514699 2.378799 2.665868 2.435745 2.829657 2.576451 2.627116 2.660098 2.659032 2.936174 2.683271 2.748104 2.692152 2.777341 2.776508 3.156264 3.104802 2.799134 3.005625 2.579718 2.967111 2.785291 2.812906 2.888680 2.821430 2.818544 2.764614 2.836808 2.888127 2.827528 2.744547 2.829120 2.845178 2.789083 2.638094 2.765094 2.699447 2.684930 2.801227 2.847922 2.748449 2.717158 2.747218 2.778274 2.845413 2.863873 2.845722 2.756608 2.768871 2.755682 2.752330 2.829584 2.833837 2.968508 3.197258 3.081622 3.639753 3.842198 3.106927 3.022083 4.063026 4.070972 4.476296 4.494358 13.882158 13.864247 13.849355 13.849704 13.847731 13.847697 13.888682 13.884097 13.865471 13.874158 13.897317 13.870857 29.637088 29.658137 29.757809 29.753358 57.394902 57.394632 57.403338 57.404221 57.406656 57.408007 57.409991 57.411887 57.378761 57.376630 57.385927 57.385322 57.390324 57.390687 80.071639 80.070758 80.072568 80.072246 105.852750 105.852522 495.015316 495.041889 495.253814 495.275539</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.500488260336D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT32406.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-29T08:12:35.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="50">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">S S S S O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">0.181652 0.093323 0.110370 0.119642 -0.439383 -0.440224 -0.070532 -0.072484 0.092579 0.073143 -0.352807 -0.369450 -0.359585 -0.364193 -0.399951 -0.390637 -0.396129 -0.387695 -0.342933 -0.341119 -0.677141 -0.614458 -0.354700 -0.356121 0.214639 0.208574 0.233962 0.197721 0.214304 0.210970 0.198513 0.229191 0.260458 0.238850 0.245067 0.243883 0.262225 0.242984 0.238078 0.237310 0.227979 0.209870 0.210024 0.225795 0.195187 0.209173 0.207798 0.197011 0.350008 0.349260</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="324">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="324">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="324">0.74121 1.22708 0.98110 1.00548 1.10870 0.86808 1.80460 1.79513 1.79039 0.21045 0.21177 0.21407 0.77010 0.65094 0.56404 0.81708 0.51846 0.61306 0.74121 1.22708 0.98107 1.00548 1.10725 0.87192 1.80199 1.79969 1.78854 0.21080 0.21151 0.21397 0.73749 0.70159 0.54719 0.74146 0.72020 0.48744 0.74108 1.22730 0.97811 1.00890 1.07756 0.88731 1.80417 1.80074 1.78966 0.21082 0.21176 0.21312 0.76045 0.71017 0.57671 0.83901 0.76652 0.32192 0.74108 1.22731 0.97806 1.00895 1.07634 0.88734 1.80471 1.80082 1.78913 0.21069 0.21164 0.21340 0.76814 0.71240 0.56735 0.84065 0.79374 0.30068 1.13236 0.85950 0.94479 0.91827 1.21806 1.15242 1.06283 0.45841 0.42201 0.28776 1.13236 0.85950 0.94484 0.91804 1.15739 1.00169 1.27437 0.40219 0.26622 0.49827 1.15940 0.83090 0.82983 0.75350 1.21117 0.89957 0.89946 0.39812 0.04418 0.05951 1.15939 0.83091 0.82886 0.75084 1.18399 0.93285 0.89614 0.37139 0.10362 0.02938 1.15922 0.83109 0.82943 0.63906 1.07150 0.99305 1.00416 0.20856 0.09571 0.08555 1.15922 0.83109 0.82944 0.63938 1.03853 1.04819 0.98152 0.13104 0.20390 0.05616 1.17432 0.81414 0.73194 0.63279 0.92023 0.80396 0.91310 0.20266 0.02577 0.12087 1.17433 0.81418 0.73261 0.62644 0.91733 0.91028 0.80483 0.19998 0.14227 0.03041 1.17432 0.81417 0.73188 0.62947 0.92031 0.89330 0.82147 0.20177 0.08411 0.07229 1.17433 0.81416 0.73308 0.63002 0.91190 0.83397 0.88784 0.19722 0.03664 0.13592 1.17429 0.81411 0.73343 0.65756 0.93275 0.94725 0.76690 0.20547 0.14130 0.04208 1.17431 0.81412 0.73447 0.64670 0.94010 0.76286 0.93798 0.19903 0.04570 0.12839 1.17431 0.81413 0.73453 0.64605 0.92241 0.82694 0.89178 0.18738 0.05641 0.13331 1.17429 0.81410 0.73382 0.65411 0.94040 0.92637 0.77879 0.20471 0.10821 0.07106 1.17433 0.81417 0.73618 0.61038 0.91404 0.86865 0.85240 0.16772 0.12607 0.05613 1.17433 0.81419 0.73628 0.61206 0.90703 0.80402 0.92496 0.14178 0.04552 0.16195 1.17461 0.81414 0.77247 0.66613 0.78358 0.83299 0.89288 0.24806 0.24373 0.15772 1.17461 0.81414 0.77208 0.66705 0.80372 0.79589 0.90909 0.23441 0.26618 0.14911 1.17443 0.81422 0.74597 0.61147 0.92977 0.81083 0.83537 0.18622 0.11894 0.10564 1.17444 0.81422 0.74695 0.60660 0.92953 0.73369 0.91072 0.17734 0.04845 0.18652 0.51471 0.25768 0.50942 0.29392 0.51385 0.25498 0.50883 0.30297 0.51512 0.26550 0.50848 0.30409 0.50984 0.29204 0.51337 0.24764 0.50496 0.22829 0.51045 0.25086 0.51019 0.25099 0.50633 0.24707 0.50622 0.24609 0.51020 0.25168 0.51047 0.25101 0.50543 0.23145 0.51358 0.26029 0.50997 0.29158 0.51010 0.28742 0.51377 0.25805 0.51760 0.28566 0.51384 0.27830 0.51407 0.27752 0.51776 0.29182 0.48907 0.16108 0.48915 0.16111</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="50">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">S S S S O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">0.108262 0.104117 0.074705 0.067566 -0.456418 -0.454860 -0.085642 -0.087373 0.082665 0.081528 -0.339791 -0.352668 -0.343097 -0.355093 -0.415137 -0.383671 -0.387255 -0.405868 -0.320087 -0.322116 -0.586303 -0.586285 -0.332866 -0.328463 0.227618 0.196664 0.231168 0.188200 0.219377 0.187430 0.198119 0.238987 0.266742 0.238692 0.238824 0.246606 0.247695 0.238121 0.238520 0.263119 0.226131 0.198450 0.202489 0.228180 0.196738 0.207865 0.208410 0.190422 0.349850 0.349734</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">-3.24250992e-01 1.99344540e+00 1.04848813e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.8242 5.0668 2.6650</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.7840</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-142.8968 -199.7393 -191.6994</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.7880 3.0479 1.6161</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">35.2151 -21.6275 -13.5876 -0.7880 3.0479 1.6161</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-102.2562 300.2925 250.0590 -65.4266 149.8303 98.1157 3.5747 151.2701 42.0594 -14.9835</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4853.6226 -5942.1488 -4712.2350 -118.3158 264.3079 -32.1204 -281.7615 362.7245 -334.3778 -1521.4646 -1468.0784 -1860.2265 12.8420 19.4788 214.2655</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2509.2286156</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.012E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.254E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">26.181533,-16.0795073,-10.1020257,-0.5858512,2.2660099,1.2015024</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H26N4O2S4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.324251 1.9934454 1.0484881</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.5467274"
                        y3="-3.12733294"
                        z3="-2.27843832">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000017297 -0.000016523 0.000053471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000019060 -0.000014187 -0.000043055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000013199 -0.000022672 0.000041904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000009343 0.000006632 0.000025104</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000008431 0.000005355 -0.000008101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000376 0.000002654 -0.000016694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000001486 0.000007069 0.000010165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000003494 0.000012702 0.000006543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000013489 -0.000023927 0.000035977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000038024 0.000022737 0.000010558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000007517 -0.000004390 -0.000001237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000002947 -0.000000359 0.000001077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000005223 -0.000003050 0.000003907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000011850 -0.000003681 -0.000000520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000004737 0.000011278 -0.000008582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001978 0.000003156 -0.000004010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000005499 -0.000009914 -0.000020954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000014928 -0.000002166 -0.000008169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000502 -0.000005460 -0.000002995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003891 -0.000000678 -0.000010562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000010832 0.000041199 -0.000055359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000039523 -0.000007227 -0.000007144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000011882 0.000004621 0.000003664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000007542 0.000001690 0.000002675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000162 -0.000003909 -0.000000321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000004781 -0.000002035 -0.000002301</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                  <bond atomRefs2="a12 a16" order="S"/>
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                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
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                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/2C7H13N2OS2/c2*10-6-5-8-1-3-9(4-2-8)7(11)12/h2*10H,1-6H2">
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <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">000025703</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Apr-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">144</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H26N4O2S4)]</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">
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                        id="a10"
                        x3="-1.66444"
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                        z3="0.79001"/>
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                        x3="2.30434"
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                        x3="2.26318"
                        y3="1.56764"
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                        x3="-2.25577"
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                        id="a15"
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                        y3="-1.28453"
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                        y3="0.48599"
                        z3="-2.44261"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.19371"
                        y3="0.79679"
                        z3="-3.30629"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.88734"
                        y3="-0.93512"
                        z3="2.6973"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.41734"
                        y3="-1.17717"
                        z3="1.78638"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.27288"
                        y3="-2.06488"
                        z3="-0.54191"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.66585"
                        y3="-2.46718"
                        z3="-1.24223"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.71177"
                        y3="3.20665"
                        z3="0.64546"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.52574"
                        y3="2.1805"
                        z3="1.50386"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.93916"
                        y3="2.57664"
                        z3="-0.55868"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.94772"
                        y3="1.94029"
                        z3="-1.88782"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.43807"
                        y3="1.12951"
                        z3="2.80586"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.59051"
                        y3="2.17457"
                        z3="1.89259"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.00939"
                        y3="2.25532"
                        z3="-0.57703"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.06552"
                        y3="2.82902"
                        z3="0.84737"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.82329"
                        y3="3.20836"
                        z3="3.95615"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.7613"
                        y3="4.65503"
                        z3="-0.59617"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a49" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a50" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
               </bondArray>
               <formula concise="C 14 H 26 N 4 O 2 S 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">384.4353999999998</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/2C7H13N2OS2/c2*10-6-5-8-1-3-9(4-2-8)7(11)12/h2*10H,1-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,15,16,19,23,21,7,9,5,1,3;13,14,17,18,20,24,22,8,10,6,2,4/E:2*(1,2)(3,4)(11,12)/CRV:2*7.3,11.1,12.1/rA:50S1S1S1S1OONNNNCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s7;s8;s8;s9s11;s9s12;s10s13;s10s14;s7;s8;s1s3s9;s2s4s10;s5s19;s6s20;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s24;s24;s5;s6;/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-32656.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=000025703-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">000025703</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">32 32 32 32 16 16 14 14 14 14 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">31.9720718 31.9720718 31.9720718 31.9720718 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 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">0 0 0 0 0 0 2 2 2 2 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">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">0.000206 0.000062 0.074362 0.024389</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">-3.069919e-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">2907.8151193494</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">324</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">728</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">324</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">109</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">109</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.546727"
                                 y3="-3.127333"
                                 z3="-2.278438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.347945"
                                 y3="-3.721826"
                                 z3="0.170103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="0.962563"
                                 y3="-1.209706"
                                 z3="-4.384383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="-0.254301"
                                 y3="-2.933372"
                                 z3="2.882215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.220469"
                                 y3="3.220182"
                                 z3="3.171614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.973332"
                                 y3="4.114843"
                                 z3="-0.853627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.806676"
                                 y3="1.175941"
                                 z3="0.069142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.812585"
                                 y3="0.614537"
                                 z3="-0.245843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.146274"
                                 y3="-0.809378"
                                 z3="-1.927493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.664439"
                                 y3="-1.825569"
                                 z3="0.790013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.304338"
                                 y3="-0.164203"
                                 z3="0.462267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.263184"
                                 y3="1.56764"
                                 z3="-1.254152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.255767"
                                 y3="0.550509"
                                 z3="1.126356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.106302"
                                 y3="-0.333302"
                                 z3="-1.142686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.671451"
                                 y3="-1.21586"
                                 z3="-0.599638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.639413"
                                 y3="0.534304"
                                 z3="-2.333564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.356089"
                                 y3="-0.875462"
                                 z3="1.70193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.20761"
                                 y3="-1.76684"
                                 z3="-0.591191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.569175"
                                 y3="2.211649"
                                 z3="1.104583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.864531"
                                 y3="1.994874"
                                 z3="-0.787717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.354897"
                                 y3="-1.554343"
                                 z3="-2.738006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.691058"
                                 y3="-2.65981"
                                 z3="1.233567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.552965"
                                 y3="2.099126"
                                 z3="2.277199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.079763"
                                 y3="2.771451"
                                 z3="-0.262018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.758679"
                                 y3="-0.466859"
                                 z3="1.421004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.193274"
                                 y3="-0.161654"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.689906"
                                 y3="2.546193"
                                 z3="-1.539476">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.147351"
                                 y3="1.675465"
                                 z3="-1.234403">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.821442"
                                 y3="1.232727"
                                 z3="1.785328">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.181837"
                                 y3="0.873701"
                                 z3="1.150365">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.025926"
                                 y3="-0.069236"
                                 z3="-1.270424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.576269"
                                 y3="-0.305027"
                                 z3="-2.141369">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.270158"
                                 y3="-2.19925"
                                 z3="-0.316326">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.773367"
                                 y3="-1.284527"
                                 z3="-0.6838">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a35"
                                 x3="3.739441"
                                 y3="0.485989"
                                 z3="-2.442612">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.193713"
                                 y3="0.796791"
                                 z3="-3.306294">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.887337"
                                 y3="-0.93512"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.417335"
                                 y3="-1.177171"
                                 z3="1.786384">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.272876"
                                 y3="-2.064879"
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.665854"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.711768"
                                 y3="3.206647"
                                 z3="0.645464">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
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                                 y3="2.180499"
                                 z3="1.503864">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.939155"
                                 y3="2.576637"
                                 z3="-0.558678">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.947721"
                                 y3="1.940289"
                                 z3="-1.887821">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.438075"
                                 y3="1.129509"
                                 z3="2.80586">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.590505"
                                 y3="2.174571"
                                 z3="1.892588">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.009389"
                                 y3="2.25532"
                                 z3="-0.577034">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.065517"
                                 y3="2.829021"
                                 z3="0.847369">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.823285"
                                 y3="3.208357"
                                 z3="3.956152">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.761302"
                                 y3="4.655032"
                                 z3="-0.596166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a49" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a50" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 26 N 4 O 2 S 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">384.4353999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/2C7H13N2OS2/c2*10-6-5-8-1-3-9(4-2-8)7(11)12/h2*10H,1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,15,16,19,23,21,7,9,5,1,3;13,14,17,18,20,24,22,8,10,6,2,4/E:2*(1,2)(3,4)(11,12)/CRV:2*7.3,11.1,12.1/rA:50S1S1S1S1OONNNNCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s7;s8;s8;s9s11;s9s12;s10s13;s10s14;s7;s8;s1s3s9;s2s4s10;s5s19;s6s20;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s24;s24;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.823112 1.117657 4.955831 5.654352 5.330651 2.171248 5.906708 2.921560 2.530603 3.278862 2.810043 4.458191 3.027151 4.389644 6.024286 4.800985 4.673769 4.831823 5.049600 4.772888 5.982285 6.725706 6.271216 1.787875 0.000000 6.455421 6.740370 6.114931 6.711086 6.399293 2.567284 4.987887 2.170388 5.479916 4.612359 5.153811 4.377375 2.654200 2.972667 5.970126 5.318330 4.147429 4.351887 4.819200 1.116794 5.715352 5.673647 6.199484 2.169830 5.937310 4.320275 4.731923 3.285610 2.842339 2.528705 2.888116 3.348852 6.370726 6.896169 6.337702 5.272366 4.789211 4.666413 4.829365 5.097252 4.845406 4.051727 0.000000 6.168026 6.867024 5.607639 7.332143 8.079763 2.617273 6.125930 2.114704 5.788871 4.795758 6.126657 5.262503 3.390509 2.536223 6.572350 5.778542 4.600521 3.996476 6.282059 1.104594 5.607833 5.999708 7.722146 2.148391 7.021801 5.270747 5.680784 4.155322 3.742808 3.672401 2.848274 2.289914 6.843365 7.551300 6.865924 5.454722 5.515049 4.841371 4.237756 4.635270 6.328587 5.618991 1.785711 0.000000 7.233995 6.327051 7.956110 5.490580 2.133551 8.788232 2.808994 6.974872 5.275667 6.231515 2.907143 4.249238 5.964546 6.962108 4.205459 5.235056 6.229840 7.197399 2.195531 7.306538 6.502088 5.820720 1.110333 8.284065 2.219864 3.398453 4.631274 4.676453 6.343003 4.914233 6.162823 7.918668 4.710914 4.256491 5.296357 6.246404 5.712661 7.304571 8.151597 7.441319 3.083721 2.541025 6.506066 7.966580 0.000000 7.865099 7.465505 8.000979 7.109331 2.146208 9.200307 2.739391 7.862082 5.428742 7.506072 3.569628 3.960652 7.077862 7.768497 4.624822 4.935342 7.589086 8.241253 2.169816 7.924259 6.768778 7.190303 1.109102 8.953890 3.248866 4.319340 3.940741 4.677872 7.472318 5.963480 6.825219 8.589753 5.421588 4.389857 4.729649 5.888231 7.230504 8.681645 9.259183 8.397315 2.479950 3.089327 6.986188 8.436304 1.803972 0.000000 7.920742 8.061359 7.884575 7.842180 9.094717 2.146566 7.916658 2.761848 7.900609 5.450795 7.773342 7.336328 3.659283 3.930501 8.428814 8.034393 4.694196 4.901830 7.763013 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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H26N4O2S4</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>
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                                 id="a1"
                                 x3="2.566799"
                                 y3="-2.172054"
                                 z3="-0.729103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.181499"
                                 y3="-1.899399"
                                 z3="1.753938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="2.183844"
                                 y3="-1.318765"
                                 z3="-3.451319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="0.556861"
                                 y3="-0.910622"
                                 z3="3.927134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.887244"
                                 y3="5.582703"
                                 z3="1.523949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.692047"
                                 y3="-0.049282"
                                 z3="-2.210804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.891598"
                                 y3="2.951548"
                                 z3="-0.447909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.774963"
                                 y3="-1.351406"
                                 z3="-0.270708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.173992"
                                 y3="0.550932"
                                 z3="-1.42601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-0.648383"
                                 y3="-1.828545"
                                 z3="1.625433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.276764"
                                 y3="1.859503"
                                 z3="0.480509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.579883"
                                 y3="2.406314"
                                 z3="-1.791588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.673953"
                                 y3="-0.566613"
                                 z3="0.982677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.431105"
                                 y3="-1.782353"
                                 z3="-0.728848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.480573"
                                 y3="1.075481"
                                 z3="-0.071353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.783128"
                                 y3="1.634803"
                                 z3="-2.367291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.986801"
                                 y3="-1.381223"
                                 z3="2.09577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.733792"
                                 y3="-2.610432"
                                 z3="0.365446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.200777"
                                 y3="3.804915"
                                 z3="0.080976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.552805"
                                 y3="-0.659558"
                                 z3="-1.328046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.273804"
                                 y3="-0.740592"
                                 z3="-1.826241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.48018"
                                 y3="-1.56637"
                                 z3="2.330968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.293109"
                                 y3="4.784181"
                                 z3="1.154589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.065844"
                                 y3="-0.808768"
                                 z3="-1.116691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.558813"
                                 y3="2.283495"
                                 z3="1.459223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.42793"
                                 y3="1.149864"
                                 z3="0.655923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.341952"
                                 y3="3.245144"
                                 z3="-2.470425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.308234"
                                 y3="1.722255"
                                 z3="-1.771297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.686454"
                                 y3="-0.291148"
                                 z3="1.327081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.101198"
                                 y3="0.385321"
                                 z3="0.827346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.777811"
                                 y3="-0.914157"
                                 z3="-0.998485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.540231"
                                 y3="-2.409662"
                                 z3="-1.630852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.740648"
                                 y3="0.250173"
                                 z3="0.606573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.349911"
                                 y3="1.754706"
                                 z3="-0.165807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.644441"
                                 y3="2.317961"
                                 z3="-2.492683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.536429"
                                 y3="1.185847"
                                 z3="-3.342652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.857797"
                                 y3="-0.776368"
                                 z3="3.007672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.591302"
                                 y3="-2.275114"
                                 z3="2.340598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.334686"
                                 y3="-3.516117"
                                 z3="0.576889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.27075"
                                 y3="-2.91149"
                                 z3="0.036697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.612746"
                                 y3="4.404109"
                                 z3="-0.751125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.043527"
                                 y3="3.202855"
                                 z3="0.501039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.304446"
                                 y3="0.427126"
                                 z3="-1.396344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a44"
                                 x3="-3.30134"
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                           <atom elementType="H"
                                 id="a45"
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                                 y3="4.24315"
                                 z3="2.038499">
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                              </property>
                           </atom>
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                                 x3="-5.337298"
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                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.371882"
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                           </atom>
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                                 id="a49"
                                 x3="-0.63755"
                                 y3="6.24165"
                                 z3="2.218548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.67535"
                                 y3="-0.149202"
                                 z3="-2.164781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a49" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a50" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 26 N 4 O 2 S 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">384.4353999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/2C7H13N2OS2/c2*10-6-5-8-1-3-9(4-2-8)7(11)12/h2*10H,1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,15,16,19,23,21,7,9,5,1,3;13,14,17,18,20,24,22,8,10,6,2,4/E:2*(1,2)(3,4)(11,12)/CRV:2*7.3,11.1,12.1/rA:50S1S1S1S1OONNNNCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s7;s8;s8;s9s11;s9s12;s10s13;s10s14;s7;s8;s1s3s9;s2s4s10;s5s19;s6s20;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s24;s24;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1400309 0.1309351 0.1176556</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= 22578 NPrTT= 108458 LenC2= 18954 LenP2D= 55176.</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= 324 RedAO= T EigKep= 2.42D-03 NBF= 324</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324</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= 296 297 301 301 301 MxSgAt= 50 MxSgA2= 50.</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">-2508.90072328225</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2508.95393910737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053215825122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.07147991289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117540805525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2507.75122215458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.320257758313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2508.95893409182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.207711937245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2507.90319780414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.055736287688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.18413201147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.280934207339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.22352951556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039397504087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.22600153280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002472017241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.22684201010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000840477296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.22838290322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001540893121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.22851425566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000131352444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.22852034298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006087314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.22846728340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000053059582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.22846648469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000798708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.22846703589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000551204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.22846764996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000614066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.22846810417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000454213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.22846811260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.22846812809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.22846812867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.22846812873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2509.22846812869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000034</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">-2509.22846813</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.500489133143e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.173680497700e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.819272256379e+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=1403540125.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      338650 IEndB=      338650 NGot=  4160749568 MDV=  2774373344</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2774373344 LenY=  2774267927</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=  52650 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=    50.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     51 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="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= 4160748740 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=1403216220.</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= 52650 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 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 0 Test12= 2.34D-14 1.00D-09 XBig12= 3.46D+03 2.88D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 150 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 1 Test12= 2.34D-14 1.00D-09 XBig12= 2.09D+03 7.02D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 2.34D-14 1.00D-09 XBig12= 1.66D+01 3.75D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 2.34D-14 1.00D-09 XBig12= 2.06D-02 1.11D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">92 vectors produced by pass 4 Test12= 2.34D-14 1.00D-09 XBig12= 3.28D-06 9.83D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 2.34D-14 1.00D-09 XBig12= 2.53D-10 8.92D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.34D-14 1.00D-09 XBig12= 2.39D-14 1.85D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.82D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 702 with 153 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 292.34 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">256.803 -7.501 240.710 -33.401 6.670 379.521</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">468.564 -48.599 435.475 -198.842 109.3521565 .234</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">PT5671.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-29T08:24:38.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="109">-88.10825 -88.10757 -88.06384 -88.06288 -18.76813 -18.76782 -14.07142 -14.07117 -14.01161 -14.01132 -10.01239 -10.01201 -9.95343 -9.95297 -9.95279 -9.95236 -9.94974 -9.94940 -9.94450 -9.94414 -9.94001 -9.93984 -9.93134 -9.93113 -7.70684 -7.70623 -7.66495 -7.66402 -5.73098 -5.73031 -5.72478 -5.72418 -5.71696 -5.71637 -5.68842 -5.68750 -5.67989 -5.67913 -5.67769 -5.67659 -0.93369 -0.93326 -0.91648 -0.91587 -0.85799 -0.85761 -0.75100 -0.74726 -0.72411 -0.72304 -0.69676 -0.69294 -0.66011 -0.64423 -0.64184 -0.63246 -0.60475 -0.60055 -0.57530 -0.57354 -0.54636 -0.54565 -0.50560 -0.50443 -0.47329 -0.47120 -0.45966 -0.45004 -0.44412 -0.44349 -0.44065 -0.43440 -0.43316 -0.42781 -0.42146 -0.41794 -0.41078 -0.40198 -0.39893 -0.38779 -0.37598 -0.37561 -0.35926 -0.35844 -0.34879 -0.34497 -0.33878 -0.33838 -0.33637 -0.33573 -0.32708 -0.32187 -0.31977 -0.31564 -0.31351 -0.31284 -0.28753 -0.28699 -0.27638 -0.23582 -0.22780 -0.22710 -0.22388 -0.21901 -0.20430 -0.20054 -0.19248 -0.19026 -0.18250</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="215">-0.13549 -0.06771 -0.06710 -0.00783 0.01432 0.01780 0.02255 0.04083 0.04903 0.04974 0.06102 0.06185 0.06565 0.06982 0.07984 0.08829 0.09544 0.09849 0.10310 0.10542 0.10997 0.11297 0.12028 0.12163 0.12365 0.12833 0.13267 0.13665 0.14150 0.14390 0.14803 0.15057 0.15455 0.16360 0.16663 0.16836 0.17337 0.17632 0.17757 0.18025 0.18565 0.18765 0.18887 0.19191 0.19786 0.20199 0.20794 0.21109 0.22175 0.23023 0.23174 0.24188 0.24510 0.25842 0.26427 0.27517 0.27590 0.27916 0.29535 0.29959 0.30950 0.31197 0.31443 0.32293 0.32475 0.33009 0.33439 0.33656 0.33751 0.34146 0.34491 0.34813 0.36056 0.37742 0.38341 0.38542 0.39680 0.40677 0.41155 0.41765 0.42077 0.43462 0.44248 0.44330 0.44827 0.45316 0.45800 0.47223 0.47990 0.48526 0.49105 0.49456 0.51350 0.52020 0.53253 0.54280 0.54372 0.54932 0.55384 0.58692 0.59276 0.60014 0.60481 0.61763 0.62265 0.63322 0.64685 0.65198 0.65550 0.65962 0.66384 0.69633 0.70152 0.72402 0.72823 0.75023 0.76737 0.77015 0.78627 0.79076 0.79652 0.81668 0.83409 0.83819 0.84108 0.85454 0.86221 0.86759 0.88012 0.89314 0.90326 0.91488 0.92002 0.92859 0.93662 0.94395 0.96702 0.97686 0.98582 0.99608 1.00003 1.00305 1.02212 1.02767 1.04536 1.05512 1.06429 1.07579 1.08308 1.09940 1.10535 1.11832 1.13665 1.14622 1.15311 1.16100 1.16861 1.18540 1.19252 1.21160 1.22111 1.24752 1.26016 1.26625 1.31273 1.32250 1.33534 1.40420 1.41520 1.49500 1.49738 1.52326 1.52473 1.64078 1.64250 5.10507 5.10744 5.12394 5.12497 5.13436 5.15389 5.16246 5.16429 5.17077 5.17431 5.20186 5.25864 7.28719 7.30350 7.45852 7.46644 22.38878 22.39626 22.46051 22.47650 22.51634 22.52608 22.55423 22.56123 22.58656 22.60253 22.62306 22.62608 22.65803 22.66232 31.44623 31.46275 31.51935 31.52273 41.46700 41.46874 191.49579 191.51986 191.70273 191.72153</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="50">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">S S S S O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="50">0.108219 0.104019 0.074675 0.067709 -0.456433 -0.454856 -0.085663 -0.087319 0.082626 0.081581 -0.339880 -0.352575 -0.343031 -0.355107 -0.415203 -0.383753 -0.387362 -0.405957 -0.320114 -0.322159 -0.585960 -0.586277 -0.332770 -0.328396 0.227665 0.196672 0.231159 0.188161 0.219374 0.187389 0.198043 0.239014 0.266752 0.238686 0.238822 0.246601 0.247722 0.238105 0.238514 0.263134 0.226139 0.198449 0.202465 0.228186 0.196718 0.207837 0.208400 0.190402 0.349849 0.349729</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">S S S S O O N N N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.108219 0.104019 0.074675 0.067709 -0.106585 -0.105127 -0.085663 -0.087319 0.082626 0.081581 0.084457 0.066745 0.063732 0.081950 0.090235 0.101670 0.098464 0.095692 0.104474 0.108492 -0.585960 -0.586277 0.071785 0.070406</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">-1.76715865e+00 1.42572120e+00 1.51660744e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.56802743e+02 -7.50054404e+00 2.40709854e+02 -3.34014002e+01 6.67041310e+00 3.79520854e+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">-12.5673 -10.5756 -8.9302 -4.5702 -0.0034 -0.0031 -0.0031 6.3226 13.9443</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="144">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="144">-10.9375 -5.5617 13.6829 22.9375 30.8005 39.2223 45.7623 53.1930 60.5171 68.9379 74.6958 91.0951 102.0899 134.3810 145.3685 152.9696 168.0670 189.7726 223.3883 231.2008 233.5251 251.0147 262.0392 263.0212 269.4027 272.7697 292.6623 318.7906 325.0143 332.2880 347.9658 357.2063 397.1355 408.3358 413.5059 416.2959 424.3056 432.9956 467.3196 467.9098 517.2975 525.6947 554.9432 558.8489 630.8698 633.4364 764.6820 765.9189 812.0714 815.1360 825.9085 828.0546 832.4119 835.6386 886.1279 891.1076 958.5951 959.7189 976.0435 977.1143 991.1329 992.0230 1023.2827 1027.4823 1037.6964 1040.6367 1041.4675 1044.2690 1073.7503 1077.1808 1099.8598 1103.2463 1134.8058 1135.0498 1142.4097 1144.7319 1168.2296 1168.4793 1191.7853 1193.3023 1208.0330 1208.0645 1224.4433 1229.9520 1234.7925 1242.0867 1266.9588 1267.4592 1284.0351 1286.1134 1294.5298 1294.8024 1329.3599 1330.0155 1332.0109 1333.2681 1353.0956 1354.1060 1356.4013 1357.4326 1380.3317 1381.8795 1418.3388 1420.5585 1448.5711 1449.2960 1451.2391 1452.6456 1455.0046 1455.4913 1460.9321 1463.8164 1473.1436 1473.6861 1484.9748 1486.9042 1488.8721 1495.0535 2836.4769 2842.1444 2858.4170 2865.0067 2888.7579 2898.2634 2948.5489 2951.7582 2997.1285 2997.7660 3003.6226 3004.2772 3008.1736 3008.3051 3041.3546 3047.2221 3051.6293 3053.3018 3057.7121 3059.6410 3088.7335 3090.0328 3104.7877 3112.8058 3579.1199 3579.9874</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="144">5.8852 4.5017 5.8361 5.0541 3.7731 3.4959 5.0227 2.6452 7.1539 4.8414 4.6835 3.6958 4.0223 4.5846 12.1556 5.3070 5.1845 6.2100 3.0042 3.9234 5.5537 5.1509 1.0824 1.0828 3.1181 2.5961 10.2552 2.5188 2.7659 6.5595 3.0546 2.9241 3.4752 2.6328 2.7429 6.0134 3.9996 3.7966 2.8073 2.7858 6.5114 6.9859 5.4855 5.3264 2.1181 2.1363 3.7888 3.8601 1.5141 1.2115 3.1535 1.6827 1.8346 2.0121 4.4465 4.6157 2.8600 2.9028 4.5953 4.6462 2.9380 2.9658 2.3625 2.3646 2.0544 2.1901 1.8561 1.7827 1.8627 1.8802 2.2144 2.0844 3.2475 3.0958 2.7125 2.7790 1.7961 1.7838 1.0652 1.0618 1.3488 1.3276 1.4358 1.5876 1.4619 1.4744 1.2890 1.2936 1.2478 1.2538 1.3258 1.3185 1.3113 1.2935 1.2630 1.2887 1.3690 1.3569 1.3941 1.3700 1.4104 1.4152 1.4822 1.4780 1.4902 1.3995 1.0813 1.0843 1.0829 1.0997 1.1003 1.0945 1.0814 1.0839 1.0835 1.0850 1.9671 2.2682 1.0714 1.0711 1.0703 1.0702 1.0696 1.0700 1.0575 1.0559 1.0658 1.0666 1.0637 1.0639 1.1026 1.1015 1.0888 1.0872 1.0925 1.0916 1.0917 1.0893 1.1007 1.1007 1.0979 1.0967 1.0667 1.0667</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="144">0.0004 0.0001 0.0006 0.0016 0.0021 0.0032 0.0062 0.0044 0.0154 0.0136 0.0154 0.0181 0.0247 0.0488 0.1513 0.0732 0.0863 0.1318 0.0883 0.1236 0.1784 0.1912 0.0438 0.0441 0.1333 0.1138 0.5175 0.1508 0.1721 0.4267 0.2179 0.2198 0.3229 0.2586 0.2763 0.6140 0.4243 0.4194 0.3612 0.3594 1.0266 1.1375 0.9953 0.9801 0.4967 0.5050 1.3053 1.3342 0.5883 0.4743 1.2674 0.6798 0.7490 0.8278 2.0571 2.1595 1.5484 1.5753 2.5793 2.6136 1.7005 1.7196 1.4575 1.4708 1.3034 1.3974 1.1861 1.1454 1.2653 1.2854 1.5783 1.4948 2.4640 2.3499 2.0857 2.1456 1.4442 1.4349 0.8914 0.8909 1.1597 1.1415 1.2683 1.4151 1.3132 1.3402 1.2191 1.2244 1.2122 1.2219 1.3090 1.3024 1.3653 1.3481 1.3203 1.3497 1.4768 1.4659 1.5112 1.4874 1.5833 1.5922 1.7568 1.7572 1.8423 1.7320 1.3418 1.3481 1.3507 1.3727 1.3837 1.3818 1.3828 1.3869 1.4078 1.4133 2.5691 2.9871 5.0786 5.0979 5.1521 5.1758 5.2590 5.2955 5.4166 5.4205 5.6410 5.6472 5.6540 5.6578 5.8786 5.8735 5.9339 5.9481 5.9945 5.9960 6.0135 6.0080 6.1868 6.1920 6.2357 6.2607 8.0507 8.0547</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="144">0.4384 0.9835 0.1782 0.2138 4.1267 2.7568 5.0972 10.5112 1.5162 3.6809 1.6325 0.3731 0.8298 1.2230 0.4667 3.0596 9.1000 2.4302 11.3264 17.9931 9.3631 0.3676 164.8447 124.1791 0.2746 2.0426 33.2730 9.2087 9.6000 2.5306 18.0014 14.8801 3.8569 7.0338 6.9301 7.9448 3.9443 8.7572 0.4872 0.3072 4.1997 0.0003 0.6910 0.5465 0.2593 4.1581 9.1836 14.9420 6.1140 0.3889 18.2313 13.6651 1.3360 7.3751 50.9368 9.4912 3.5594 34.2977 94.3904 193.4515 13.8762 7.6820 39.0878 23.4975 12.5094 7.0123 3.7062 3.3034 3.0308 2.2722 13.0582 10.7865 25.6842 18.1131 40.9217 33.5922 9.3569 4.3878 2.3485 1.7628 34.5318 38.0551 60.9846 32.1301 30.8540 48.8129 11.0574 15.5685 31.3335 9.1209 40.9619 24.3462 5.9716 9.2656 2.1210 0.1378 9.9147 7.2223 0.8315 5.2071 3.8528 3.5198 0.4259 0.6826 108.8576 107.0071 3.9281 8.7408 6.4912 13.0663 2.8261 0.6939 2.6891 7.7216 7.6861 10.3792 238.7507 55.7325 76.4704 52.9651 141.5313 24.9131 95.4032 64.2751 55.6837 56.2234 38.7261 18.6047 40.4830 31.3389 84.2024 24.1110 21.9297 31.8573 62.3632 11.9418 54.6856 17.4644 6.1829 5.8746 2.0793 1.1602 5.2547 4.6239</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="50">16 16 16 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">384.4353999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/2C7H13N2OS2/c2*10-6-5-8-1-3-9(4-2-8)7(11)12/h2*10H,1-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,15,16,19,23,21,7,9,5,1,3;13,14,17,18,20,24,22,8,10,6,2,4/E:2*(1,2)(3,4)(11,12)/CRV:2*7.3,11.1,12.1/rA:50S1S1S1S1OONNNNCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s7;s8;s8;s9s11;s9s12;s10s13;s10s14;s7;s8;s1s3s9;s2s4s10;s5s19;s6s20;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s24;s24;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
