<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000167179</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="9.9520"
                        y3="0.3389"
                        z3="-0.3656"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="6.6904"
                        y3="4.0292"
                        z3="1.3102"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-1.9494"
                        y3="-4.6700"
                        z3="0.8496"/>
                  <atom elementType="S"
                        id="a4"
                        x3="-3.5228"
                        y3="4.3193"
                        z3="-0.1440"/>
                  <atom elementType="S"
                        id="a5"
                        x3="3.2826"
                        y3="-2.0816"
                        z3="-1.9161"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.1669"
                        y3="2.0048"
                        z3="0.3114"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-6.1692"
                        y3="-1.4835"
                        z3="-0.2789"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-2.0689"
                        y3="-5.3108"
                        z3="-0.6478"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-2.5526"
                        y3="4.1556"
                        z3="-1.4462"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-0.5561"
                        y3="-4.7734"
                        z3="1.2504"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-3.0069"
                        y3="-5.2320"
                        z3="1.6716"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-2.7459"
                        y3="4.0245"
                        z3="1.0461"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-4.2270"
                        y3="5.5813"
                        z3="-0.2871"/>
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                        x3="3.9546"
                        y3="-3.3518"
                        z3="-1.1391"/>
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                        x3="4.3294"
                        y3="-1.3942"
                        z3="-2.6533"/>
                  <atom elementType="O"
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                        x3="2.0940"
                        y3="-2.5749"
                        z3="-2.5932"/>
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                        x3="-0.4327"
                        y3="0.1837"
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                  <atom elementType="N"
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                        x3="-4.6259"
                        y3="-3.5060"
                        z3="0.1963"/>
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                        id="a19"
                        x3="5.0733"
                        y3="-0.4370"
                        z3="-0.0769"/>
                  <atom elementType="N"
                        id="a20"
                        x3="5.8756"
                        y3="1.6685"
                        z3="0.5723"/>
                  <atom elementType="N"
                        id="a21"
                        x3="7.3800"
                        y3="-0.0335"
                        z3="-0.2008"/>
                  <atom elementType="N"
                        id="a22"
                        x3="8.2311"
                        y3="2.1115"
                        z3="0.4567"/>
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                        id="a23"
                        x3="-2.8286"
                        y3="-0.2389"
                        z3="0.3375"/>
                  <atom elementType="C"
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                        y3="-1.1622"
                        z3="0.1862"/>
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                        x3="-4.4516"
                        y3="1.6624"
                        z3="-0.1456"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.5368"
                        y3="-0.6834"
                        z3="0.6438"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.4884"
                        y3="0.7391"
                        z3="-0.2967"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.0839"
                        y3="1.2071"
                        z3="0.1766"/>
                  <atom elementType="C"
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                        x3="-3.6100"
                        y3="-2.5301"
                        z3="0.3407"/>
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                        x3="-5.2331"
                        y3="-0.7070"
                        z3="-0.1365"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-2.3211"
                        y3="-2.9688"
                        z3="0.6456"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-1.2868"
                        y3="-2.0474"
                        z3="0.7968"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-4.7069"
                        y3="3.0303"
                        z3="-0.3000"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-6.7804"
                        y3="1.1836"
                        z3="-0.6023"/>
                  <atom elementType="C"
                        id="a35"
                        x3="0.9453"
                        y3="0.0232"
                        z3="0.5862"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-5.9958"
                        y3="3.4690"
                        z3="-0.6044"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-7.0303"
                        y3="2.5476"
                        z3="-0.7554"/>
                  <atom elementType="C"
                        id="a38"
                        x3="1.3953"
                        y3="-0.8362"
                        z3="-0.4192"/>
                  <atom elementType="C"
                        id="a39"
                        x3="2.7627"
                        y3="-0.9946"
                        z3="-0.6456"/>
                  <atom elementType="C"
                        id="a40"
                        x3="1.8712"
                        y3="0.7232"
                        z3="1.3638"/>
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                        id="a41"
                        x3="3.6841"
                        y3="-0.2939"
                        z3="0.1328"/>
                  <atom elementType="C"
                        id="a42"
                        x3="3.2383"
                        y3="0.5649"
                        z3="1.1376"/>
                  <atom elementType="C"
                        id="a43"
                        x3="6.1590"
                        y3="0.4392"
                        z3="0.1066"/>
                  <atom elementType="C"
                        id="a44"
                        x3="8.3656"
                        y3="0.8562"
                        z3="-0.0008"/>
                  <atom elementType="C"
                        id="a45"
                        x3="6.9586"
                        y3="2.4481"
                        z3="0.7222"/>
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                        id="a46"
                        x3="-0.2931"
                        y3="-2.3906"
                        z3="1.0675"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.6777"
                        y3="1.0803"
                        z3="1.2231"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.6058"
                        y3="0.4877"
                        z3="-0.7258"/>
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                        id="a49"
                        x3="-6.2490"
                        y3="4.5159"
                        z3="-0.7392"/>
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                        id="a50"
                        x3="-8.0330"
                        y3="2.8910"
                        z3="-0.9936"/>
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                        id="a51"
                        x3="-4.4237"
                        y3="-4.4917"
                        z3="0.2813"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.5724"
                        y3="-3.2298"
                        z3="-0.0232"/>
                  <atom elementType="H"
                        id="a53"
                        x3="0.6743"
                        y3="-1.3587"
                        z3="-1.0410"/>
                  <atom elementType="H"
                        id="a54"
                        x3="1.5365"
                        y3="1.3869"
                        z3="2.1573"/>
                  <atom elementType="H"
                        id="a55"
                        x3="3.9152"
                        y3="1.0928"
                        z3="1.8006"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-1.4406"
                        y3="-4.9469"
                        z3="-1.3151"/>
                  <atom elementType="H"
                        id="a57"
                        x3="5.3520"
                        y3="-1.3056"
                        z3="-0.5212"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-2.9960"
                        y3="4.2607"
                        z3="-2.3207"/>
                  <atom elementType="H"
                        id="a59"
                        x3="3.3478"
                        y3="-3.8539"
                        z3="-0.5457"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a44" order="S"/>
                  <bond atomRefs2="a2 a45" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a56" order="S"/>
                  <bond atomRefs2="a9 a58" order="S"/>
                  <bond atomRefs2="a14 a59" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a52" order="S"/>
                  <bond atomRefs2="a18 a51" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a57" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a48" order="S"/>
                  <bond atomRefs2="a35 a40" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a37 a50" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a54" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a55" order="S"/>
               </bondArray>
               <formula concise="C 23 H 14 Cl 2 N 6 O 11 S 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">703.3807000000006</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/C23H14Cl2N6O11S3/c24-21-29-22(25)31-23(30-21)28-10-5-4-8(6-13(10)44(37,38)39)27-11-7-14(45(40,41)42)18(26)17-16(11)20(33)15-9(19(17)32)2-1-3-12(15)43(34,35)36/h1-7,27-28,34,37,40H,26H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37,34,36,40,42,38,32,35,27,41,26,33,39,31,25,23,24,29,30,28,44,45,43,1,2,18,17,19,22,21,20,7,6,9,12,13,14,15,16,8,10,11,4,5,3/E:(21,22)(24,25)(30,31)(35,36)(38,39)(41,42)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,29.2,30.2,31.2,32.1,33.1,35.1,36.1,38.1,39.1,41.1,42.1/rA:59ClClSSSO1O1OOO1O1O1O1OO1O1NNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s3;s4;s3;s3;s4;s4;s5;s5;s5;;;;;;;;s23;;s17s23;s25;s6s23s25;s18s24;s7s24s27;s3s29;s26s31;s4s25;s27;s17;s33;s34s36;s35;s5s38;s35;s19s39;s40s41;s19s20s21;s1s21s22;s2s20s22;s32;s17;s34;s36;s37;s18;s18;s38;s40;s42;s8;s19;s9;s14;/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-15186.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=000167179.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000167179</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
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                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">35 35 32 32 32 16 16 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="59">34.9688527 34.9688527 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="63">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">1 2 3 3 3 3 4 4 4 4 5 5 5 5 6 7 8 9 14 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 23 24 24 25 25 25 26 27 27 29 31 32 33 34 34 35 35 36 36 37 38 38 39 40 40 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">44 45 8 10 11 31 9 12 13 33 14 15 16 39 28 30 56 58 59 26 35 47 29 51 52 41 43 57 43 45 43 44 44 45 24 26 28 29 30 27 28 33 32 30 34 31 32 46 36 37 48 38 40 37 49 50 39 53 41 42 54 42 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">1.708 1.7081 1.6331 1.4535 1.4525 1.7532 1.6321 1.4515 1.4522 1.7573 1.6336 1.4532 1.4542 1.751 1.2229 1.2245 0.9861 0.9861 0.9861 1.4142 1.4059 1.0155 1.4161 1.0098 1.0101 1.4122 1.4072 1.0147 1.3448 1.3428 1.3449 1.3427 1.3428 1.3428 1.3965 1.4001 1.4772 1.4001 1.4772 1.3965 1.4771 1.4001 1.3951 1.4772 1.4001 1.3952 1.3934 1.0856 1.3951 1.3951 1.0867 1.3971 1.3971 1.3935 1.0855 1.0863 1.395 1.086 1.3949 1.3947 1.0873 1.395 1.0846</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="102">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">8 8 8 10 10 11 9 9 9 12 12 13 14 14 14 15 15 16 3 4 5 26 26 35 29 29 51 41 41 43 43 43 44 24 24 26 23 23 29 27 27 28 17 17 23 25 25 30 6 6 23 18 18 24 7 7 24 3 3 29 26 26 31 4 4 25 27 27 37 17 17 38 33 33 37 34 34 36 35 35 39 5 5 38 35 35 42 19 19 39 40 40 41 19 19 20 1 1 21 2 2 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 8 9 14 17 17 17 18 18 18 19 19 19 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">10 11 31 11 31 31 12 13 33 13 33 33 15 16 39 16 39 39 56 58 59 35 47 47 51 52 52 43 57 57 45 44 45 26 28 28 29 30 30 28 33 33 23 32 32 30 34 34 23 25 25 24 31 31 24 27 27 29 32 32 31 46 46 25 36 36 37 48 48 38 40 40 37 49 49 36 50 50 39 53 53 38 41 41 42 54 54 39 42 42 41 55 55 20 21 21 21 22 22 20 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="102">107.1613 108.2878 104.9828 120.952 107.7186 106.6739 108.3992 107.2648 104.8419 121.1198 106.5273 107.5744 108.2258 107.0937 105.0529 120.8671 106.7572 107.8034 115.4058 115.4409 115.403 132.51 113.6724 113.7384 121.3637 120.394 118.2177 132.5721 114.9586 112.2228 113.5418 113.5445 113.3671 119.9182 120.4719 119.6099 119.9107 120.4849 119.6044 120.4811 119.9104 119.6085 123.5076 116.51 119.9824 120.4768 119.9219 119.6013 119.7987 121.1533 119.048 122.09 117.9254 119.9846 122.5355 118.4272 119.0373 121.7605 118.1401 120.0993 120.1048 120.0303 119.8317 125.7336 114.2826 119.9838 119.9765 121.4955 118.5279 120.1707 120.1419 119.6874 120.103 123.084 116.8124 120.1042 119.8983 119.9974 120.1554 119.6122 120.2108 118.638 121.3721 119.9899 120.1635 120.5323 119.3005 121.0648 118.9285 120.0067 119.9971 117.2162 122.7174 116.8571 116.8596 126.2834 116.6962 116.6745 126.6293 116.6926 116.6735 126.634</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="147">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="147">10 11 31 8 8 10 10 11 11 12 13 33 9 9 12 12 13 13 15 16 39 14 14 15 15 16 16 35 35 47 47 26 26 47 47 51 51 52 52 43 43 57 57 41 41 57 57 45 45 43 43 44 44 43 43 45 45 44 44 26 26 28 28 24 24 28 28 24 24 26 26 23 23 30 30 23 23 29 29 28 28 33 33 27 27 33 33 27 27 28 28 17 17 23 23 25 25 34 34 25 25 30 30 18 18 24 24 3 3 29 29 4 4 25 25 27 27 48 48 17 17 40 40 17 17 38 38 33 33 49 49 35 35 53 53 5 5 38 38 35 35 54 54 19 19 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="147">3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35 35 36 36 36 36 38 38 38 38 39 39 39 39 40 40 40 40 41 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="147">8 8 8 31 31 31 31 31 31 9 9 9 33 33 33 33 33 33 14 14 14 39 39 39 39 39 39 26 26 26 26 35 35 35 35 29 29 29 29 41 41 41 41 43 43 43 43 43 43 45 45 43 43 44 44 44 44 45 45 24 24 24 24 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 27 27 27 27 28 28 28 28 33 33 33 33 32 32 32 32 30 30 30 30 34 34 34 34 31 31 31 31 32 32 32 32 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 37 37 37 37 39 39 39 39 41 41 41 41 42 42 42 42 42 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="147">56 56 56 29 32 29 32 29 32 58 58 58 25 36 25 36 25 36 59 59 59 38 41 38 41 38 41 23 32 23 32 38 40 38 40 24 31 24 31 39 42 39 42 20 21 20 21 19 21 2 22 19 20 1 22 1 21 2 20 29 30 29 30 17 32 17 32 6 25 6 25 18 31 18 31 7 27 7 27 30 34 30 34 6 23 6 23 4 36 4 36 31 46 31 46 7 24 7 24 37 48 37 48 3 32 3 32 26 46 26 46 37 49 37 49 36 50 36 50 39 53 39 53 42 54 42 54 34 50 34 50 5 41 5 41 19 42 19 42 41 55 41 55 40 55 40 55</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="147">-52.5765 175.4354 61.7779 70.0183 -109.9997 -176.0176 3.9645 -44.769 135.2131 175.1907 -52.4519 61.7192 70.0286 -109.9956 -44.7577 135.2181 -176.0179 3.9579 175.377 -52.8353 61.6181 -109.9964 70.0177 135.2183 -44.7676 3.9607 -176.0251 -149.9645 30.0336 33.5452 -146.4567 29.9929 -150.0454 -153.5186 26.4431 178.0413 -1.905 -0.1222 179.9315 149.9605 -30.0429 -23.7805 156.2161 0.0435 -179.9501 173.9142 -6.0795 179.9949 -0.0121 -179.9958 0.0179 -179.9914 0.0156 179.9842 -0.0256 -179.9796 0.0302 179.9877 -0.026 -0.0253 179.9789 179.971 -0.0247 -179.9724 0.0296 0.0312 -179.9668 -179.9771 0.0454 0.0192 -179.9582 -179.9365 0.0087 0.0593 -179.9955 179.9147 -0.0062 -0.081 179.998 0.0046 -179.9919 -179.9976 0.0059 179.9877 -0.0352 -0.0101 179.967 179.974 -0.0004 -0.0281 179.9974 179.9847 2.0837 -0.0172 -177.9182 -179.9077 0.0165 0.0888 -179.987 0.0 179.9801 -179.9966 -0.0165 -0.0671 179.9511 179.9854 0.0037 -179.9818 -2.0766 0.0006 177.9058 -179.9883 0.2948 -0.011 -179.728 -0.0114 179.9321 -179.9921 -0.0487 179.9611 1.6447 -0.0008 -178.3171 -179.9634 0.7377 -0.0016 -179.3004 0.0169 -179.9265 179.7512 -0.1922 -179.99 -0.0039 -1.6838 178.3023 -0.0068 179.9966 -179.9925 0.0109 0.0086 -177.0456 179.3161 2.2619 179.9901 -3.1238 -0.0133 176.8729</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="147">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">322</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">354</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">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 50721 NPrTT= 257668 LenC2= 32380 LenP2D= 91875.</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= 518 RedAO= T EigKep= 9.08D-05 NBF= 518</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 518 1.00D-06 EigRej= -1.00D+00 NBFU= 518</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 29 out of a maximum of 322</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="312">3.38982 3.39935 3.40053 3.09421 3.04378 3.57192 3.50800 3.03630 3.07851 3.64858 3.39938 3.05097 3.09259 3.57216 2.43408 2.44194 1.95629 1.90002 1.95467 2.63924 2.67467 1.97297 2.57228 1.93828 1.95622 2.66256 2.59773 1.96126 2.59937 2.54992 2.61329 2.53375 2.58030 2.55602 2.72776 2.71148 2.77941 2.74364 2.77342 2.69898 2.79590 2.67594 2.69759 2.81950 2.67931 2.71685 2.60393 2.06360 2.64718 2.65357 2.06641 2.67835 2.68515 2.67953 2.06936 2.06753 2.63176 2.06433 2.68795 2.65977 2.06926 2.70242 2.06245 1.88144 1.85002 1.78616 2.13096 1.85891 1.92605 1.97481 1.80384 1.77694 2.05043 1.99497 1.83251 1.84213 1.88329 1.80146 2.12771 1.91128 1.87120 1.90006 1.79874 1.89869 2.14370 1.98284 2.14393 2.10286 2.02377 2.15307 2.26215 2.04019 1.98051 1.99410 1.99937 1.96944 2.10282 2.11300 2.06736 2.11721 2.09231 2.07234 2.09023 2.04545 2.14746 2.15352 2.08132 2.04816 2.11379 2.10178 2.06760 2.11870 2.08311 2.08136 2.14218 2.13728 2.00346 2.13620 2.07232 2.07463 2.13525 1.97472 2.16730 2.11123 2.10356 2.06826 2.18267 1.95073 2.14888 2.10318 2.05610 2.12390 2.09154 2.14299 2.04828 2.06991 2.08928 2.12400 2.09695 2.10247 2.08376 2.09528 2.11783 2.07002 1.96913 2.14566 2.16112 2.11721 2.08876 2.07700 2.09541 2.18133 2.00638 2.12592 2.10155 2.05394 2.12185 1.99833 2.16300 2.04221 2.02449 2.21648 2.02648 2.03276 2.22394 -0.38315 -2.69162 1.57282 1.39420 -1.63520 -2.91627 0.33752 -0.56863 2.68515 -1.91570 0.32037 2.21828 1.17971 -2.00651 -0.95571 2.14124 3.05548 -0.13075 -2.75733 -0.45711 1.52009 -1.66318 1.35346 2.66452 -0.60203 0.32280 -2.94375 -2.77685 0.34370 0.19835 -2.96429 0.47072 -2.64056 -2.48924 0.68267 -3.04564 0.06985 0.00936 3.12485 -3.05280 0.10086 0.11837 -3.01115 -0.00063 -3.13821 3.11220 -0.02538 3.13682 -0.00917 -3.13722 0.00658 -3.14082 0.00489 -3.13786 0.00303 3.13548 -0.00541 -3.13924 0.00014 -0.03340 -3.11895 3.10328 0.01774 3.01541 -0.10551 -0.12141 3.04086 -3.12258 0.02239 0.01420 -3.12401 -3.08349 0.08236 0.00269 -3.11465 3.09350 -0.03851 0.00652 -3.12550 0.02041 -3.11517 -3.13031 0.01730 3.10359 -0.04131 -0.02832 3.10996 3.06996 -0.02213 -0.08108 3.11001 -2.92497 0.19872 0.19684 -2.96266 -3.11282 0.01955 0.02287 -3.12795 -0.00129 3.13743 -3.13702 0.00170 0.15816 -3.10820 -3.00761 0.00922 2.87390 -0.25014 -0.15311 3.00604 -3.08771 0.05302 0.01026 -3.13220 -0.01120 3.13564 3.13338 -0.00296 -2.95745 0.17244 0.15545 -2.99785 3.06010 -0.05912 -0.05189 3.11208 0.00689 -3.13989 -3.13381 0.00259 2.86030 -0.15505 -0.26991 2.99792 0.18983 -2.96267 -3.09048 0.04021 -0.06142 -3.13769 3.05794 -0.01833 -3.08551 -0.00753 0.06760 -3.13760</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000208 0.000025 0.006646 0.001567</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">-7.166238e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">1 2 3 3 3 3 4 4 4 4 5 5 5 5 6 7 8 9 14 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 23 24 24 25 25 25 26 27 27 29 31 32 33 34 34 35 35 36 36 37 38 38 39 40 40 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">44 45 8 10 11 31 9 12 13 33 14 15 16 39 28 30 56 58 59 26 35 47 29 51 52 41 43 57 43 45 43 44 44 45 24 26 28 29 30 27 28 33 32 30 34 31 32 46 36 37 48 38 40 37 49 50 39 53 41 42 54 42 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">1.7938 1.7988 1.7995 1.6374 1.6107 1.8902 1.8564 1.6067 1.6291 1.9306 1.799 1.6143 1.6365 1.8905 1.2881 1.2922 1.0353 1.0055 1.0344 1.3966 1.4154 1.0441 1.3612 1.0257 1.0352 1.4089 1.3746 1.0379 1.3755 1.3494 1.3829 1.3408 1.3655 1.3525 1.4435 1.4349 1.4708 1.4519 1.4676 1.4282 1.4795 1.4161 1.4275 1.492 1.4178 1.4377 1.378 1.092 1.4008 1.4042 1.0935 1.4173 1.4209 1.4179 1.0951 1.0941 1.3927 1.0924 1.4225 1.4075 1.095 1.4301 1.0914</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="102">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">8 8 8 10 10 11 9 9 9 12 12 13 14 14 14 15 15 16 3 4 5 26 26 35 29 29 51 41 41 43 43 43 44 24 24 26 23 23 29 27 27 28 17 17 23 25 25 30 6 6 23 18 18 24 7 7 24 3 3 29 26 26 31 4 4 25 27 27 37 17 17 38 33 33 37 34 34 36 35 35 39 5 5 38 35 35 42 19 19 39 40 40 41 19 19 20 1 1 21 2 2 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 8 9 14 17 17 17 18 18 18 19 19 19 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">10 11 31 11 31 31 12 13 33 13 33 33 15 16 39 16 39 39 56 58 59 35 47 47 51 52 52 43 57 57 45 44 45 26 28 28 29 30 30 28 33 33 23 32 32 30 34 34 23 25 25 24 31 31 24 27 27 29 32 32 31 46 46 25 36 36 37 48 48 38 40 40 37 49 49 36 50 50 39 53 53 38 41 41 42 54 54 39 42 42 41 55 55 20 21 21 21 22 22 20 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="102">107.7996 105.9989 102.3481 122.0982 106.499 110.352 113.1437 103.3459 101.8272 117.4915 114.2922 104.9919 105.5466 107.888 103.2461 121.9163 109.4961 107.2077 108.8601 103.0491 108.774 122.8284 113.602 122.8392 120.4828 115.9562 123.3591 129.6113 116.8827 113.4875 114.2531 114.5553 112.8396 120.4826 121.0633 118.4536 121.3069 119.88 118.7361 119.7613 117.1944 123.0423 123.3854 119.2531 117.351 121.1102 120.4237 118.4652 121.3961 119.3478 119.256 122.7393 122.4556 114.79 122.3966 118.7336 118.8682 122.3361 113.1456 124.1793 120.9619 120.5244 118.506 125.0554 111.77 123.122 120.5045 117.8047 121.6906 119.8469 122.7738 117.3574 118.5977 119.7052 121.697 120.1451 120.4622 119.3919 120.0502 121.3451 118.6015 112.8167 122.9366 123.8274 121.3118 119.6744 119.0017 120.0632 124.984 114.9494 121.81 120.4101 117.6789 121.5708 114.4984 123.9303 117.0114 115.9926 126.996 116.1066 116.4698 127.4235</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="146">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="146">10 11 31 8 8 10 10 11 11 12 13 33 9 9 12 12 13 13 15 16 39 14 14 15 15 16 16 35 35 47 47 26 26 47 47 51 51 52 52 43 43 57 57 41 41 57 57 45 45 43 43 44 44 43 43 45 45 44 44 26 26 28 28 24 24 28 28 24 24 26 26 23 23 30 30 23 23 29 29 28 28 33 33 27 27 33 33 27 27 28 28 17 17 23 23 25 25 34 34 25 25 30 30 18 18 24 24 3 3 29 29 4 4 25 25 27 27 48 48 17 17 40 40 17 17 38 38 33 33 49 49 35 35 53 53 5 5 38 38 35 35 54 54 19 19 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="146">3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35 35 36 36 36 36 38 38 38 38 39 39 39 39 40 40 40 40 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="146">8 8 8 31 31 31 31 31 31 9 9 9 33 33 33 33 33 33 14 14 14 39 39 39 39 39 39 26 26 26 26 35 35 35 35 29 29 29 29 41 41 41 41 43 43 43 43 43 43 45 45 43 43 44 44 44 44 45 45 24 24 24 24 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 27 27 27 27 28 28 28 28 33 33 33 33 32 32 32 32 30 30 30 30 34 34 34 34 31 31 31 31 32 32 32 32 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 37 37 37 37 39 39 39 39 41 41 41 41 42 42 42 42 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="146">56 56 56 29 32 29 32 29 32 58 58 58 25 36 25 36 25 36 59 59 59 38 41 38 41 38 41 23 32 23 32 38 40 38 40 24 31 24 31 39 42 39 42 20 21 20 21 19 21 2 22 19 20 1 22 1 21 2 20 29 30 29 30 17 32 17 32 6 25 6 25 18 31 18 31 7 27 7 27 30 34 30 34 6 23 6 23 4 36 4 36 31 46 31 46 7 24 7 24 37 48 37 48 3 32 3 32 26 46 26 46 37 49 37 49 36 50 36 50 39 53 39 53 42 54 42 54 34 50 34 50 5 41 5 41 19 42 19 42 41 55 41 55 40 55 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="146">-21.9121 -154.1824 90.1508 79.9251 -93.647 -167.0452 19.3827 -32.541 153.8869 -109.9393 18.184 126.9261 67.6506 -114.9272 -54.6993 122.7229 175.1217 -7.4561 -157.9318 -26.1402 87.1469 -95.2438 77.5772 152.705 -34.474 18.5372 -168.6419 -159.1603 19.6315 11.2919 -169.9163 26.9704 -151.282 -142.6071 39.1404 -174.5092 4.0045 0.4988 179.0124 -174.9438 5.7564 6.7393 -172.5606 -0.0072 -179.7681 178.356 -1.4049 179.7281 -0.5341 -179.773 0.3669 -179.9478 0.2977 -179.8106 0.1636 179.6585 -0.3159 -179.8349 0.0247 -1.9013 -178.6715 177.8289 1.0587 172.7498 -6.0634 -6.9873 174.1995 -178.8106 1.2575 0.925 -179.0069 -176.6586 4.7228 0.1476 -178.4709 177.2792 -2.2555 0.4262 -179.1085 1.1455 -178.495 -179.3644 0.9952 177.7159 -2.3508 -1.7432 178.1901 175.8739 -1.2675 -4.6541 178.2045 -167.5792 11.395 11.285 -169.7408 -178.3918 1.1602 1.2555 -179.1925 -0.0751 179.7534 -179.725 0.1036 9.0381 -178.11 -172.339 0.5129 164.6722 -14.3222 -8.7623 172.2434 -176.9001 3.0422 0.5804 -179.4773 -0.6475 179.657 179.5308 -0.1648 -169.4723 9.876 8.8733 -171.7784 175.3434 -3.3785 -2.95 178.3281 0.4051 -179.8961 -179.536 0.1629 163.8856 -8.861 -15.4805 171.7729 10.9056 -169.727 -177.065 2.3024 -3.5215 -179.7821 175.2087 -1.0518 -176.8038 -0.4455 3.8644</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="146">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="9.9520"
                                 y3="0.3389"
                                 z3="-0.3656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.6904"
                                 y3="4.0292"
                                 z3="1.3102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-1.9494"
                                 y3="-4.6700"
                                 z3="0.8496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="-3.5228"
                                 y3="4.3193"
                                 z3="-0.1440">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a5"
                                 x3="3.2826"
                                 y3="-2.0816"
                                 z3="-1.9161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.1669"
                                 y3="2.0048"
                                 z3="0.3114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-6.1692"
                                 y3="-1.4835"
                                 z3="-0.2789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.0689"
                                 y3="-5.3108"
                                 z3="-0.6478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.5526"
                                 y3="4.1556"
                                 z3="-1.4462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.5561"
                                 y3="-4.7734"
                                 z3="1.2504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-3.0069"
                                 y3="-5.2320"
                                 z3="1.6716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.7459"
                                 y3="4.0245"
                                 z3="1.0461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-4.2270"
                                 y3="5.5813"
                                 z3="-0.2871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.9546"
                                 y3="-3.3518"
                                 z3="-1.1391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.3294"
                                 y3="-1.3942"
                                 z3="-2.6533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="2.0940"
                                 y3="-2.5749"
                                 z3="-2.5932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a17"
                                 x3="-0.4327"
                                 y3="0.1837"
                                 z3="0.8141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="-4.6259"
                                 y3="-3.5060"
                                 z3="0.1963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a19"
                                 x3="5.0733"
                                 y3="-0.4370"
                                 z3="-0.0769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a20"
                                 x3="5.8756"
                                 y3="1.6685"
                                 z3="0.5723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a21"
                                 x3="7.3800"
                                 y3="-0.0335"
                                 z3="-0.2008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a22"
                                 x3="8.2311"
                                 y3="2.1115"
                                 z3="0.4567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.8286"
                                 y3="-0.2389"
                                 z3="0.3375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.8653"
                                 y3="-1.1622"
                                 z3="0.1862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.4516"
                                 y3="1.6624"
                                 z3="-0.1456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.5368"
                                 y3="-0.6834"
                                 z3="0.6438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.4884"
                                 y3="0.7391"
                                 z3="-0.2967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.0839"
                                 y3="1.2071"
                                 z3="0.1766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.6100"
                                 y3="-2.5301"
                                 z3="0.3407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.2331"
                                 y3="-0.7070"
                                 z3="-0.1365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-2.3211"
                                 y3="-2.9688"
                                 z3="0.6456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-1.2868"
                                 y3="-2.0474"
                                 z3="0.7968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-4.7069"
                                 y3="3.0303"
                                 z3="-0.3000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-6.7804"
                                 y3="1.1836"
                                 z3="-0.6023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="0.9453"
                                 y3="0.0232"
                                 z3="0.5862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-5.9958"
                                 y3="3.4690"
                                 z3="-0.6044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-7.0303"
                                 y3="2.5476"
                                 z3="-0.7554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="1.3953"
                                 y3="-0.8362"
                                 z3="-0.4192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="2.7627"
                                 y3="-0.9946"
                                 z3="-0.6456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="1.8712"
                                 y3="0.7232"
                                 z3="1.3638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="3.6841"
                                 y3="-0.2939"
                                 z3="0.1328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="3.2383"
                                 y3="0.5649"
                                 z3="1.1376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="6.1590"
                                 y3="0.4392"
                                 z3="0.1066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a44"
                                 x3="8.3656"
                                 y3="0.8562"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a45"
                                 x3="6.9586"
                                 y3="2.4481"
                                 z3="0.7222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.2931"
                                 y3="-2.3906"
                                 z3="1.0675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.6777"
                                 y3="1.0803"
                                 z3="1.2231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.6058"
                                 y3="0.4877"
                                 z3="-0.7258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.2490"
                                 y3="4.5159"
                                 z3="-0.7392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-8.0330"
                                 y3="2.8910"
                                 z3="-0.9936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.4237"
                                 y3="-4.4917"
                                 z3="0.2813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.5724"
                                 y3="-3.2298"
                                 z3="-0.0232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.6743"
                                 y3="-1.3587"
                                 z3="-1.0410">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.5365"
                                 y3="1.3869"
                                 z3="2.1573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.9152"
                                 y3="1.0928"
                                 z3="1.8006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-1.4406"
                                 y3="-4.9469"
                                 z3="-1.3151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="5.3520"
                                 y3="-1.3056"
                                 z3="-0.5212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-2.9960"
                                 y3="4.2607"
                                 z3="-2.3207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="3.3478"
                                 y3="-3.8539"
                                 z3="-0.5457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a44" order="S"/>
                           <bond atomRefs2="a2 a45" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a56" order="S"/>
                           <bond atomRefs2="a9 a58" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a52" order="S"/>
                           <bond atomRefs2="a18 a51" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a57" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a34" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a32 a46" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a34 a48" order="S"/>
                           <bond atomRefs2="a35 a40" order="S"/>
                           <bond atomRefs2="a35 a38" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a49" order="S"/>
                           <bond atomRefs2="a37 a50" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a38 a53" order="S"/>
                           <bond atomRefs2="a39 a41" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a40 a54" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a42 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 14 Cl 2 N 6 O 11 S 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">703.3807000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H14Cl2N6O11S3/c24-21-29-22(25)31-23(30-21)28-10-5-4-8(6-13(10)44(37,38)39)27-11-7-14(45(40,41)42)18(26)17-16(11)20(33)15-9(19(17)32)2-1-3-12(15)43(34,35)36/h1-7,27-28,34,37,40H,26H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37,34,36,40,42,38,32,35,27,41,26,33,39,31,25,23,24,29,30,28,44,45,43,1,2,18,17,19,22,21,20,7,6,9,12,13,14,15,16,8,10,11,4,5,3/E:(21,22)(24,25)(30,31)(35,36)(38,39)(41,42)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,29.2,30.2,31.2,32.1,33.1,35.1,36.1,38.1,39.1,41.1,42.1/rA:59ClClSSSO1O1OOO1O1O1O1OO1O1NNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s3;s4;s3;s3;s4;s4;s5;s5;s5;;;;;;;;s23;;s17s23;s25;s6s23s25;s18s24;s7s24s27;s3s29;s26s31;s4s25;s27;s17;s33;s34s36;s35;s5s38;s35;s19s39;s40s41;s19s20s21;s1s21s22;s2s20s22;s32;s17;s34;s36;s37;s18;s18;s38;s40;s42;s8;s19;s9;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0765796 0.0290190 0.0223662</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="177">-18.84276 -18.83960 -18.82314 -18.79806 -18.79447 -18.79070 -18.79030 -18.78804 -18.78760 -18.77755 -18.76956 -14.07525 -14.06174 -14.04992 -14.04869 -14.04837 -14.03777 -10.05833 -10.05769 -10.05755 -10.02557 -10.02233 -10.01416 -10.00313 -10.00227 -9.99336 -9.98313 -9.98122 -9.97786 -9.97701 -9.97186 -9.96757 -9.96654 -9.96392 -9.96311 -9.95825 -9.95725 -9.95724 -9.94837 -9.94536 -9.21993 -9.21766 -7.98706 -7.98046 -7.96727 -7.04551 -7.04330 -7.03251 -7.03025 -7.03020 -7.02788 -6.00639 -6.00513 -6.00212 -5.99971 -5.99856 -5.99552 -5.98645 -5.98529 -5.98258 -1.15200 -1.14548 -1.13174 -1.02276 -1.01894 -1.01888 -1.01823 -1.01310 -1.01021 -1.00384 -0.99638 -0.98934 -0.93434 -0.91910 -0.90869 -0.89112 -0.87972 -0.86042 -0.83999 -0.82362 -0.81999 -0.81796 -0.79686 -0.77304 -0.76943 -0.75758 -0.74109 -0.71957 -0.70023 -0.68442 -0.67858 -0.66110 -0.65915 -0.64458 -0.63945 -0.63501 -0.62734 -0.61465 -0.60744 -0.59635 -0.58905 -0.57474 -0.56474 -0.55522 -0.53687 -0.53610 -0.52725 -0.51836 -0.50962 -0.50446 -0.49619 -0.49198 -0.48468 -0.48164 -0.48005 -0.47340 -0.46858 -0.46721 -0.46280 -0.45835 -0.45625 -0.45119 -0.44996 -0.44783 -0.43826 -0.43734 -0.43306 -0.42755 -0.41847 -0.41643 -0.40879 -0.40711 -0.40680 -0.40518 -0.39907 -0.39590 -0.39462 -0.38801 -0.38442 -0.38259 -0.37561 -0.37375 -0.37013 -0.36861 -0.35671 -0.35014 -0.34419 -0.34118 -0.33503 -0.32993 -0.32887 -0.32332 -0.31374 -0.31075 -0.30654 -0.30454 -0.30283 -0.30059 -0.29829 -0.29789 -0.29649 -0.29495 -0.29300 -0.29033 -0.28989 -0.28824 -0.28584 -0.28079 -0.27969 -0.27532 -0.26823 -0.25919 -0.25604 -0.24904 -0.23916 -0.22318 -0.20303</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="336">-0.16454 -0.12908 -0.11295 -0.10920 -0.10562 -0.09682 -0.08322 -0.06519 -0.06035 -0.05044 -0.04256 -0.03344 -0.01723 -0.01142 -0.00501 -0.00017 0.00854 0.01109 0.02106 0.02241 0.02915 0.03375 0.03714 0.04055 0.04399 0.04629 0.05446 0.06482 0.06804 0.07245 0.07833 0.07935 0.08885 0.09431 0.09762 0.09962 0.10195 0.11087 0.11812 0.12653 0.13278 0.13473 0.14038 0.14151 0.15231 0.15719 0.16151 0.16486 0.16904 0.17327 0.17558 0.18077 0.18433 0.18809 0.19509 0.19626 0.19761 0.20428 0.21132 0.21729 0.21832 0.22527 0.23115 0.23758 0.24053 0.24401 0.24873 0.25128 0.25421 0.26096 0.26411 0.26883 0.27144 0.27442 0.28339 0.28747 0.29332 0.29653 0.29697 0.29974 0.30776 0.31024 0.31313 0.31536 0.31962 0.32201 0.32342 0.32889 0.32997 0.33512 0.33690 0.33906 0.34046 0.34137 0.35051 0.35256 0.35426 0.35723 0.35844 0.36207 0.36811 0.36931 0.37189 0.37366 0.37712 0.38074 0.38863 0.38965 0.39160 0.39410 0.39786 0.39876 0.41189 0.41490 0.41991 0.42160 0.43129 0.43833 0.45161 0.45626 0.46556 0.47124 0.47264 0.48030 0.48406 0.48691 0.48924 0.49524 0.50566 0.50693 0.51227 0.51495 0.52231 0.52349 0.52772 0.52985 0.53176 0.53461 0.53625 0.53967 0.54348 0.55027 0.55157 0.55740 0.56237 0.56463 0.56949 0.57556 0.58019 0.58599 0.58894 0.59053 0.59493 0.59660 0.60012 0.60294 0.60389 0.60762 0.60975 0.61514 0.61672 0.62056 0.63002 0.64130 0.64228 0.65147 0.65662 0.66332 0.67001 0.67876 0.68564 0.68757 0.69108 0.69515 0.69801 0.70141 0.70262 0.70539 0.71372 0.72018 0.72159 0.72771 0.73302 0.73502 0.73896 0.74633 0.75313 0.75811 0.76490 0.77152 0.77854 0.78936 0.79530 0.79706 0.80502 0.80975 0.81307 0.81418 0.82084 0.82639 0.83760 0.84145 0.84376 0.85084 0.85476 0.86017 0.86460 0.86932 0.88393 0.89947 0.90742 0.91294 0.92090 0.92752 0.92896 0.94200 0.94324 0.95471 0.96343 0.96722 0.97865 0.99395 0.99836 1.00831 1.01958 1.02158 1.02298 1.04120 1.05585 1.06579 1.06908 1.07709 1.08290 1.10184 1.11706 1.12579 1.13039 1.13521 1.14668 1.15170 1.16386 1.16942 1.17911 1.19831 1.20396 1.21474 1.24088 1.25452 1.26366 1.28974 1.30004 1.34455 1.35592 1.36391 1.39000 1.39664 1.40295 1.41092 1.42572 1.43078 1.45466 1.45706 1.48812 1.49494 1.52284 1.56096 1.67004 1.68364 1.68806 1.69957 1.78937 4.99013 4.99846 5.00936 5.02350 5.03043 5.04398 5.13459 5.14174 5.18089 5.83741 5.85065 5.85851 5.86762 5.87689 5.87889 7.33592 7.35760 7.39857 8.80808 8.89600 22.20791 22.26828 22.38368 22.39301 22.40105 22.40457 22.49134 22.52188 22.54664 22.55445 22.56040 22.57261 22.61161 22.63923 22.64502 22.68145 22.68640 22.70428 22.71851 22.73612 22.77488 22.78474 22.81694 31.42893 31.46339 31.47480 31.48484 31.49714 31.53144 41.38112 41.38419 41.39762 41.47788 41.48168 41.50507 41.51073 41.51282 41.51775 41.53193 41.57256 191.59606 191.62289 191.66537 217.71924 217.82333</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="518">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">39  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
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                  </list>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                                 id="a19"
                                 x3="5.040023"
                                 y3="-0.572923"
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                                 id="a20"
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                                 y3="1.139523"
                                 z3="0.866835">
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                                 id="a21"
                                 x3="7.352836"
                                 y3="-0.691846"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a22"
                                 x3="8.60339"
                                 y3="0.982337"
                                 z3="0.986765">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-4.747076"
                                 y3="1.664147"
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                                 id="a26"
                                 x3="-1.415101"
                                 y3="-0.202777"
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                                 id="a27"
                                 x3="-5.652248"
                                 y3="0.564579"
                                 z3="-0.148562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="1.409902"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a29"
                                 x3="-3.263748"
                                 y3="-2.461121"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a30"
                                 x3="-5.166754"
                                 y3="-0.844045"
                                 z3="-0.069987">
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                                 x3="-1.855082"
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                                 y3="-1.546925"
                                 z3="0.639034">
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                                 id="a33"
                                 x3="-5.29911"
                                 y3="2.96618"
                                 z3="-0.113684">
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                                 x3="-7.038525"
                                 y3="0.79186"
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                              </property>
                           </atom>
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                                 id="a35"
                                 x3="0.91177"
                                 y3="0.565215"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-6.665036"
                                 y3="3.208788"
                                 z3="-0.307818">
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                                 id="a37"
                                 x3="-7.541132"
                                 y3="2.100219"
                                 z3="-0.426301">
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                           </atom>
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                                 id="a38"
                                 x3="1.298337"
                                 y3="-0.579005"
                                 z3="-0.633432">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a39"
                                 x3="2.639363"
                                 y3="-0.949787"
                                 z3="-0.695194">
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                              </property>
                           </atom>
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                                 id="a40"
                                 x3="1.947255"
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                              </property>
                           </atom>
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                                 id="a41"
                                 x3="3.706127"
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                           </atom>
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                                 x3="6.201364"
                                 y3="-0.010611"
                                 z3="0.112485">
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                                 x3="7.410297"
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                           </atom>
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                                 x3="-7.030566"
                                 y3="4.239544"
                                 z3="-0.36341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-8.610227"
                                 y3="2.27474"
                                 z3="-0.57992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.737642"
                                 y3="-4.485143"
                                 z3="0.189328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.091445"
                                 y3="-3.312775"
                                 z3="-0.10063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.561484"
                                 y3="-1.192563"
                                 z3="-1.156819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.690883"
                                 y3="2.310585"
                                 z3="1.159567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="4.087171"
                                 y3="1.725032"
                                 z3="0.813666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="0.172866"
                                 y3="-4.075645"
                                 z3="-1.679356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="5.196651"
                                 y3="-1.421857"
                                 z3="-0.937829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-3.39887"
                                 y3="5.506405"
                                 z3="-1.797949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="2.059596"
                                 y3="-3.934532"
                                 z3="0.529994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a44" order="S"/>
                           <bond atomRefs2="a2 a45" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a56" order="S"/>
                           <bond atomRefs2="a9 a58" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a52" order="S"/>
                           <bond atomRefs2="a18 a51" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a57" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a34" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a32 a46" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a34 a48" order="S"/>
                           <bond atomRefs2="a35 a40" order="S"/>
                           <bond atomRefs2="a35 a38" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a49" order="S"/>
                           <bond atomRefs2="a37 a50" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a38 a53" order="S"/>
                           <bond atomRefs2="a39 a41" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a40 a54" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a42 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 14 Cl 2 N 6 O 11 S 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">703.3807000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H14Cl2N6O11S3/c24-21-29-22(25)31-23(30-21)28-10-5-4-8(6-13(10)44(37,38)39)27-11-7-14(45(40,41)42)18(26)17-16(11)20(33)15-9(19(17)32)2-1-3-12(15)43(34,35)36/h1-7,27-28,34,37,40H,26H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37,34,36,40,42,38,32,35,27,41,26,33,39,31,25,23,24,29,30,28,44,45,43,1,2,18,17,19,22,21,20,7,6,9,12,13,14,15,16,8,10,11,4,5,3/E:(21,22)(24,25)(30,31)(35,36)(38,39)(41,42)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,29.2,30.2,31.2,32.1,33.1,35.1,36.1,38.1,39.1,41.1,42.1/rA:59ClClSSSO1O1OOO1O1O1O1OO1O1NNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s3;s4;s3;s3;s4;s4;s5;s5;s5;;;;;;;;s23;;s17s23;s25;s6s23s25;s18s24;s7s24s27;s3s29;s26s31;s4s25;s27;s17;s33;s34s36;s35;s5s38;s35;s19s39;s40s41;s19s20s21;s1s21s22;s2s20s22;s32;s17;s34;s36;s37;s18;s18;s38;s40;s42;s8;s19;s9;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0821003 0.0275070 0.0215069</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= 462 462 462 462 462 MxSgAt= 59 MxSgA2= 59.</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 50721 NPrTT= 257668 LenC2= 32158 LenP2D= 91298.</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= 518 RedAO= T EigKep= 1.00D-04 NBF= 518</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 518 1.00D-06 EigRej= -1.00D+00 NBFU= 518</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= 457 457 458 459 459 MxSgAt= 59 MxSgA2= 59.</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">-4149.84083799327</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4150.23804534651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.397207353242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4149.87320587114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.364839475371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4147.70118691531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.172018955836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4147.70110834987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000078565434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4045.83530970365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">101.865798646224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4143.65929518614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-97.823985482491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4149.54783224160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-5.888537055462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4148.79294935345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.754882888148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.18255440287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.389605049415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.28472650458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102172101711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.45424887809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.169522373510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.50330853925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049059661160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.50683517641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003526637163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.50738144638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000546269970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.50750967044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000128224054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.50751624755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006577111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.50751865768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002410128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.50751932817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000670490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.50751944924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000121076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.50751949375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.50751949712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.50751949762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.50751949737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.50751949859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.50751949886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.50751949862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000236</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">-4151.50751950</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">27</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.143429400939e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.291188882583e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.053597109607e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      829856 IEndB=      829856 NGot=   939524096 MDV=   938979723</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   938979723 LenY=   938710881</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.88563452e+00 -2.65503626e-01 -2.86657959e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="59">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="59">17 17 16 16 16 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">0.038911464 -0.012478393 -0.008833523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006654038 0.039630718 0.014695893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010380700 0.073180942 -0.039766005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017745044 -0.071555612 -0.024911186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022499663 0.029082806 0.070745324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.057018101 0.028945403 -0.003797032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.062597005 -0.052241215 -0.009909590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020090911 -0.035364972 -0.075152422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.056904881 -0.014304860 -0.064217798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.163209741 -0.012611199 0.047426765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.119721141 -0.078135448 0.086705175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.085101960 0.005502953 0.141067323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.084309358 0.152199993 -0.018647814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.048326274 -0.059081238 0.042625140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.125523843 0.065002710 -0.085111221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.138420606 -0.058807244 -0.079856036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006583582 0.008775825 0.011645465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023338155 0.023181851 -0.002886198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022615324 -0.004510402 -0.000895788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002062021 0.019652770 0.008372493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011669548 -0.011817071 -0.005336140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010007882 0.010079463 0.002559902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006842020 0.019560247 0.003862688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021409233 0.010210556 -0.001790970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017217961 0.001892811 -0.001462988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041527203 0.009527077 -0.001420587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000865744 -0.003755405 0.001154281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035529213 -0.052522604 -0.004845994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.058741149 -0.056785844 -0.008292933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.051021957 0.036213103 0.008814589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024059886 0.045733467 -0.007435014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003884665 -0.020879737 -0.002049936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040979774 -0.021517106 -0.016477056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012856570 0.000851292 -0.002429173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026028275 -0.013681103 -0.001355634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007675686 0.008411690 -0.002100220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008087435 -0.007277037 -0.000577455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001328787 -0.009914901 -0.007488140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022013982 0.016312809 0.035808336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008676677 0.007598599 0.006089847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038338311 0.016188529 0.004675225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017346113 0.011285714 0.015746246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.054574615 -0.026148330 -0.002145540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018890894 -0.003615852 0.000383956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003379499 -0.017566209 -0.006399544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004703162 -0.002586258 0.001720884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004966667 0.011301408 -0.004661956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000454369 -0.007737949 0.000677451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006104174 0.007940450 0.001198809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004664831 0.002045416 -0.001182295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002823982 -0.007807006 0.006045746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008398425 0.011198005 -0.002521361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001745441 -0.003172077 -0.004795836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002808784 0.002363348 0.004022450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006847544 0.001026769 -0.003629107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005003200 -0.000219607 -0.004886553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009709050 -0.006901811 -0.005715462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001840107 0.004058264 -0.005558390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003192669 -0.005958499 0.002498908</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.163209741</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.038724058</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">-4151.80707532974</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.80711437685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039047107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.80710449479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009882053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.80711529502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010800228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.80711546135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000166328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.80711556961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.80711564009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.80711564268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.80711564325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.80711564312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.80711564321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</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">-4151.80711564</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.137252678653e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.275529027266e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.979296032551e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      829856 IEndB=      829856 NGot=   939524096 MDV=   938979723</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   938979723 LenY=   938710881</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </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="518">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518</array>
                     <array dataType="xsd:string" dictRef="x:label" size="518">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="518">-100.741356 -100.737647 -88.373363 -88.371288 -88.335508 -18.834325 -18.833094 -18.830682 -18.829797 -18.829748 -18.827968 -18.815776 -18.802375 -18.798207 -18.794113 -18.791879 -14.098991 -14.082142 -14.065473 -14.063320 -14.062559 -14.058218 -10.074770 -10.071916 -10.069496 -10.036223 -10.033570 -10.031427 -10.028793 -10.021207 -10.015969 -10.011527 -10.011418 -10.003609 -9.988014 -9.986524 -9.983216 -9.979607 -9.978029 -9.975876 -9.970020 -9.967571 -9.966454 -9.961824 -9.961418 -9.220317 -9.216584 -7.962660 -7.960735 -7.925039 -7.046475 -7.042810 -7.032860 -7.031021 -7.029161 -7.027175 -5.982601 -5.981338 -5.980687 -5.979737 -5.979400 -5.977774 -5.944609 -5.943708 -5.942436 -1.053571 -1.048677 -1.016980 -1.016633 -0.996676 -0.986139 -0.957573 -0.957052 -0.950335 -0.945610 -0.941312 -0.932987 -0.932486 -0.908439 -0.906662 -0.903117 -0.880709 -0.853111 -0.845193 -0.831493 -0.806465 -0.802526 -0.794702 -0.768919 -0.757566 -0.754027 -0.745180 -0.729072 -0.705826 -0.691622 -0.674567 -0.669034 -0.663459 -0.647173 -0.637875 -0.634496 -0.615621 -0.613046 -0.596687 -0.578789 -0.570482 -0.565252 -0.561920 -0.553584 -0.544653 -0.539357 -0.529661 -0.522926 -0.514974 -0.503005 -0.497891 -0.496442 -0.488541 -0.485365 -0.481250 -0.476141 -0.475243 -0.472129 -0.464816 -0.462372 -0.456435 -0.455414 -0.453901 -0.445845 -0.444742 -0.439336 -0.429930 -0.427975 -0.425090 -0.423639 -0.422650 -0.414543 -0.410665 -0.406507 -0.400507 -0.398355 -0.387807 -0.385674 -0.382902 -0.378466 -0.375500 -0.373407 -0.368885 -0.365103 -0.363240 -0.356633 -0.333937 -0.322574 -0.320184 -0.319339 -0.314407 -0.313524 -0.310103 -0.307306 -0.306744 -0.305960 -0.303111 -0.299343 -0.298753 -0.298100 -0.297604 -0.293641 -0.292457 -0.291479 -0.290070 -0.287228 -0.285628 -0.283287 -0.277323 -0.269955 -0.269087 -0.265796 -0.264114 -0.255063 -0.253878 -0.247294 -0.217454 -0.179839 -0.160752 -0.150805 -0.141456 -0.132911 -0.127657 -0.123750 -0.121057 -0.116644 -0.096088 -0.092009 -0.078755 -0.072338 -0.064614 -0.060731 -0.056966 -0.051094 -0.042541 -0.035469 -0.032185 -0.029830 -0.026828 -0.022992 0.005338 0.014641 0.038636 0.042263 0.050437 0.056269 0.065866 0.077008 0.078307 0.082228 0.086626 0.087511 0.093725 0.100313 0.106609 0.108099 0.117447 0.123272 0.125717 0.128989 0.134725 0.141237 0.144582 0.149081 0.155608 0.160192 0.161701 0.164505 0.168293 0.170436 0.178996 0.187949 0.190237 0.193726 0.199566 0.199926 0.206998 0.210373 0.216730 0.221620 0.224278 0.228140 0.229665 0.232687 0.238313 0.241274 0.248544 0.250030 0.253679 0.257471 0.260250 0.264689 0.275680 0.278943 0.284548 0.286761 0.289652 0.293649 0.295533 0.299329 0.303252 0.306456 0.310387 0.311710 0.314883 0.315394 0.318894 0.324469 0.328025 0.330314 0.331720 0.333035 0.337715 0.339373 0.343863 0.347724 0.350743 0.356260 0.357442 0.359229 0.363159 0.366150 0.367430 0.370103 0.373045 0.375947 0.380397 0.390345 0.395575 0.401052 0.403254 0.404903 0.414795 0.427859 0.429934 0.434610 0.435335 0.439467 0.442421 0.450857 0.455738 0.458269 0.466047 0.469556 0.470529 0.478624 0.492090 0.495799 0.501329 0.503950 0.509787 0.513105 0.517879 0.519769 0.525497 0.527226 0.528069 0.529028 0.536968 0.538122 0.540712 0.545770 0.555690 0.560926 0.562585 0.565717 0.569148 0.570159 0.574104 0.576449 0.587237 0.588379 0.595436 0.597560 0.601877 0.602486 0.610168 0.613164 0.616469 0.623882 0.631561 0.635015 0.637993 0.646187 0.657413 0.660330 0.664698 0.675307 0.681096 0.682411 0.684080 0.687004 0.695294 0.696581 0.701230 0.705980 0.710580 0.711148 0.719060 0.720538 0.737663 0.744706 0.749713 0.752483 0.760634 0.762735 0.766657 0.770407 0.779422 0.785809 0.786915 0.795402 0.803565 0.813779 0.820049 0.825321 0.829500 0.835807 0.841722 0.850844 0.860117 0.862431 0.872471 0.883965 0.887613 0.894051 0.899027 0.904019 0.909634 0.926004 0.930227 0.939408 0.943632 0.946575 0.956964 0.966477 0.974894 0.982837 0.995804 0.999060 1.009608 1.013496 1.020899 1.024910 1.037553 1.047421 1.063098 1.074169 1.077194 1.083379 1.101200 1.111949 1.116368 1.124146 1.130286 1.141839 1.145338 1.153652 1.182049 1.186692 1.191688 1.199775 1.231073 1.238032 1.249108 1.268417 1.278665 1.305407 1.317132 1.325478 1.329093 1.351553 1.367688 1.389493 1.399835 1.407678 1.415540 1.426330 1.442125 1.455354 1.493368 1.511047 1.520328 1.591690 1.610373 1.663664 1.706059 1.759264 4.986815 4.992684 5.008423 5.010825 5.018273 5.046288 5.051484 5.077317 5.107882 5.835662 5.848553 5.855901 5.866252 5.871557 5.876995 7.298514 7.303719 7.363271 8.764675 8.858434 22.194286 22.256999 22.374178 22.377295 22.382520 22.398120 22.474375 22.508368 22.527659 22.536208 22.539790 22.561715 22.590471 22.613591 22.615690 22.655246 22.662997 22.683745 22.687898 22.704546 22.737847 22.748110 22.758234 31.415073 31.445507 31.458564 31.463705 31.488855 31.499728 41.336131 41.346402 41.375949 41.388439 41.391872 41.393405 41.433190 41.452912 41.485244 41.511917 41.546573 191.534599 191.540357 191.600638 217.663106 217.773526</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT67129.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-10T01:07:43.000+02:00</scalar>
               </property>
               <property>
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                  </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">
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                           <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">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>
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                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
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                        </list>
                     </module>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                            delimiter="|"
                            dictRef="x:label"
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </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="59">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">Cl Cl S S S O O O O O O O O O O O N N N N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">0.058949 0.044812 1.030396 0.997946 1.019429 -0.269049 -0.281394 -0.533100 -0.540106 -0.591578 -0.476762 -0.464109 -0.541034 -0.530842 -0.479602 -0.587959 -0.460058 -0.651224 -0.417688 -0.033065 0.019506 0.128983 0.214104 0.186679 0.401122 0.225842 0.285639 -0.113482 0.407525 -0.187753 -0.403966 -0.440192 -0.268258 -0.385961 0.454012 -0.242912 -0.224959 -0.409515 -0.372815 -0.440853 0.537459 -0.260596 0.137884 -0.274184 -0.232390 0.359340 0.395952 0.307365 0.317977 0.260207 0.366656 0.396924 0.354350 0.269900 0.334218 0.412445 0.396863 0.380574 0.412345</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.50920942e+00 7.35721435e-01 -3.57058319e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.3778 1.8700 -0.9076</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.7080</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-304.2041 -344.5829 -307.4093</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">15.3966 7.8959 -17.1635</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.5280 -25.8508 11.3228 15.3966 7.8959 -17.1635</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1036.4018 126.3399 -31.0398 -56.9150 62.2872 -84.8231 -112.1630 63.1930 -76.6555 15.8901</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-44415.7834 -15412.2287 -1682.9392 1271.8651 -811.9292 2862.2285 -937.3606 -605.0062 -649.7344 -10249.3961 -7727.1580 -2697.5923 -628.3432 86.5601 715.0057</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">-4151.8071156</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.411E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.413E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.801245,-19.2194488,8.4182038,11.4470181,5.8704314,-12.7606396</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C23H14Cl2N6O11S3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.5092094 0.7357214 -0.3570583</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="10.02097382"
                        y3="-0.97308255"
                        z3="-0.1946305">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000013315 -0.000001700 -0.000007880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000001335 0.000008765 0.000015801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000000556 0.000032818 0.000014621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000005229 0.000083796 0.000023422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000177536 0.000052298 0.000186271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000007370 0.000016647 0.000075915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000021397 -0.000034161 -0.000055244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000003016 0.000009989 0.000003839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000003133 0.000004178 0.000008829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000029740 -0.000003679 0.000003900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000011366 -0.000021659 0.000019962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000020251 -0.000003390 -0.000043448</array>
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               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000167179</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Sep-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">171</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H14Cl2N6O11S3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="10.02097"
                        y3="-0.97308"
                        z3="-0.19463"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="7.45159"
                        y3="3.05603"
                        z3="2.25453"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-0.97606"
                        y3="-4.27466"
                        z3="0.35895"/>
                  <atom elementType="S"
                        id="a4"
                        x3="-4.30628"
                        y3="4.60588"
                        z3="0.11668"/>
                  <atom elementType="S"
                        id="a5"
                        x3="2.88236"
                        y3="-2.72332"
                        z3="-1.30312"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.48494"
                        y3="2.40668"
                        z3="0.17611"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-6.02132"
                        y3="-1.80402"
                        z3="-0.20386"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-0.73906"
                        y3="-4.48651"
                        z3="-1.41223"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-3.21831"
                        y3="4.60646"
                        z3="-1.38752"/>
                  <atom elementType="O"
                        id="a10"
                        x3="0.49811"
                        y3="-4.06311"
                        z3="1.03943"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-1.96918"
                        y3="-5.45654"
                        z3="0.81845"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-3.48129"
                        y3="4.6913"
                        z3="1.4928"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-5.37704"
                        y3="5.79396"
                        z3="-0.19322"/>
                  <atom elementType="O"
                        id="a14"
                        x3="3.01062"
                        y3="-3.66808"
                        z3="0.22247"/>
                  <atom elementType="O"
                        id="a15"
                        x3="4.3245"
                        y3="-2.85552"
                        z3="-2.01646"/>
                  <atom elementType="O"
                        id="a16"
                        x3="1.50017"
                        y3="-3.17049"
                        z3="-2.0566"/>
                  <atom elementType="N"
                        id="a17"
                        x3="-0.4594"
                        y3="0.81397"
                        z3="0.35597"/>
                  <atom elementType="N"
                        id="a18"
                        x3="-4.09255"
                        y3="-3.53148"
                        z3="0.06037"/>
                  <atom elementType="N"
                        id="a19"
                        x3="5.04002"
                        y3="-0.57292"
                        z3="-0.36156"/>
                  <atom elementType="N"
                        id="a20"
                        x3="6.18898"
                        y3="1.13952"
                        z3="0.86684"/>
                  <atom elementType="N"
                        id="a21"
                        x3="7.35284"
                        y3="-0.69185"
                        z3="-0.23749"/>
                  <atom elementType="N"
                        id="a22"
                        x3="8.60339"
                        y3="0.98234"
                        z3="0.98677"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.82023"
                        y3="0.02322"
                        z3="0.23008"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.73602"
                        y3="-1.08939"
                        z3="0.14636"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.74708"
                        y3="1.66415"
                        z3="-0.04161"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.4151"
                        y3="-0.20278"
                        z3="0.41292"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.65225"
                        y3="0.56458"
                        z3="-0.14856"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.29912"
                        y3="1.4099"
                        z3="0.12494"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.26375"
                        y3="-2.46112"
                        z3="0.20277"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.16675"
                        y3="-0.84405"
                        z3="-0.06999"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-1.85508"
                        y3="-2.6039"
                        z3="0.45216"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-0.99098"
                        y3="-1.54693"
                        z3="0.63903"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-5.29911"
                        y3="2.96618"
                        z3="-0.11368"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-7.03852"
                        y3="0.79186"
                        z3="-0.34038"/>
                  <atom elementType="C"
                        id="a35"
                        x3="0.91177"
                        y3="0.56522"
                        z3="0.10829"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-6.66504"
                        y3="3.20879"
                        z3="-0.30782"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-7.54113"
                        y3="2.10022"
                        z3="-0.4263"/>
                  <atom elementType="C"
                        id="a38"
                        x3="1.29834"
                        y3="-0.57901"
                        z3="-0.63343"/>
                  <atom elementType="C"
                        id="a39"
                        x3="2.63936"
                        y3="-0.94979"
                        z3="-0.69519"/>
                  <atom elementType="C"
                        id="a40"
                        x3="1.94726"
                        y3="1.40179"
                        z3="0.60512"/>
                  <atom elementType="C"
                        id="a41"
                        x3="3.70613"
                        y3="-0.14806"
                        z3="-0.20256"/>
                  <atom elementType="C"
                        id="a42"
                        x3="3.30369"
                        y3="1.0735"
                        z3="0.42275"/>
                  <atom elementType="C"
                        id="a43"
                        x3="6.20136"
                        y3="-0.01061"
                        z3="0.11249"/>
                  <atom elementType="C"
                        id="a44"
                        x3="8.4862"
                        y3="-0.14496"
                        z3="0.22523"/>
                  <atom elementType="C"
                        id="a45"
                        x3="7.4103"
                        y3="1.55834"
                        z3="1.25904"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.03417"
                        y3="-1.76036"
                        z3="0.94894"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.86994"
                        y3="1.7740"
                        z3="0.35467"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.69221"
                        y3="-0.08106"
                        z3="-0.42066"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.03057"
                        y3="4.23954"
                        z3="-0.36341"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-8.61023"
                        y3="2.27474"
                        z3="-0.57992"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.73764"
                        y3="-4.48514"
                        z3="0.18933"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.09145"
                        y3="-3.31278"
                        z3="-0.10063"/>
                  <atom elementType="H"
                        id="a53"
                        x3="0.56148"
                        y3="-1.19256"
                        z3="-1.15682"/>
                  <atom elementType="H"
                        id="a54"
                        x3="1.69088"
                        y3="2.31059"
                        z3="1.15957"/>
                  <atom elementType="H"
                        id="a55"
                        x3="4.08717"
                        y3="1.72503"
                        z3="0.81367"/>
                  <atom elementType="H"
                        id="a56"
                        x3="0.17287"
                        y3="-4.07564"
                        z3="-1.67936"/>
                  <atom elementType="H"
                        id="a57"
                        x3="5.19665"
                        y3="-1.42186"
                        z3="-0.93783"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-3.39887"
                        y3="5.5064"
                        z3="-1.79795"/>
                  <atom elementType="H"
                        id="a59"
                        x3="2.0596"
                        y3="-3.93453"
                        z3="0.52999"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a44" order="S"/>
                  <bond atomRefs2="a2 a45" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a56" order="S"/>
                  <bond atomRefs2="a9 a58" order="S"/>
                  <bond atomRefs2="a14 a59" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a52" order="S"/>
                  <bond atomRefs2="a18 a51" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a57" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a48" order="S"/>
                  <bond atomRefs2="a35 a40" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a37 a50" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a54" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a55" order="S"/>
               </bondArray>
               <formula concise="C 23 H 14 Cl 2 N 6 O 11 S 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">703.3807000000006</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/C23H14Cl2N6O11S3/c24-21-29-22(25)31-23(30-21)28-10-5-4-8(6-13(10)44(37,38)39)27-11-7-14(45(40,41)42)18(26)17-16(11)20(33)15-9(19(17)32)2-1-3-12(15)43(34,35)36/h1-7,27-28,34,37,40H,26H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37,34,36,40,42,38,32,35,27,41,26,33,39,31,25,23,24,29,30,28,44,45,43,1,2,18,17,19,22,21,20,7,6,9,12,13,14,15,16,8,10,11,4,5,3/E:(21,22)(24,25)(30,31)(35,36)(38,39)(41,42)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,29.2,30.2,31.2,32.1,33.1,35.1,36.1,38.1,39.1,41.1,42.1/rA:59ClClSSSO1O1OOO1O1O1O1OO1O1NNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s3;s4;s3;s3;s4;s4;s5;s5;s5;;;;;;;;s23;;s17s23;s25;s6s23s25;s18s24;s7s24s27;s3s29;s26s31;s4s25;s27;s17;s33;s34s36;s35;s5s38;s35;s19s39;s40s41;s19s20s21;s1s21s22;s2s20s22;s32;s17;s34;s36;s37;s18;s18;s38;s40;s42;s8;s19;s9;s14;/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-17178.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=000167179-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000167179</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">35 35 32 32 32 16 16 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="59">34.9688527 34.9688527 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000340 0.000077 0.090741 0.022514</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">-2.340861e-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">6486.9344012325</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">518</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">1196</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">518</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">182</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">182</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H14Cl2N6O11S3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="9.649459"
                                 y3="-0.412409"
                                 z3="0.548646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.621385"
                                 y3="-4.305433"
                                 z3="-1.574796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-0.772327"
                                 y3="4.244572"
                                 z3="-0.808002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="-5.292604"
                                 y3="-4.033937"
                                 z3="0.214956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a5"
                                 x3="2.789815"
                                 y3="2.382989"
                                 z3="1.1674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.186338"
                                 y3="-2.116505"
                                 z3="0.004201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-6.121994"
                                 y3="2.54382"
                                 z3="-0.204743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.557682"
                                 y3="4.614132"
                                 z3="0.939994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.25703"
                                 y3="-4.015991"
                                 z3="1.755595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.677259"
                                 y3="3.765905"
                                 z3="-1.400072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.581155"
                                 y3="5.49121"
                                 z3="-1.429252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-4.449298"
                                 y3="-4.377477"
                                 z3="-1.108841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-6.524118"
                                 y3="-5.028054"
                                 z3="0.601194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.088425"
                                 y3="3.130869"
                                 z3="-0.441309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.216161"
                                 y3="2.398644"
                                 z3="1.923297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="1.461546"
                                 y3="3.089465"
                                 z3="1.811411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a17"
                                 x3="-0.957598"
                                 y3="-0.83682"
                                 z3="-0.254606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="-3.968285"
                                 y3="3.959972"
                                 z3="-0.565462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a19"
                                 x3="4.657936"
                                 y3="-0.125072"
                                 z3="0.546131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a20"
                                 x3="5.595152"
                                 y3="-2.098516"
                                 z3="-0.44818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a21"
                                 x3="6.967789"
                                 y3="-0.329439"
                                 z3="0.507978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a22"
                                 x3="8.010735"
                                 y3="-2.278272"
                                 z3="-0.481909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.190483"
                                 y3="0.270277"
                                 z3="-0.311177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.947267"
                                 y3="1.497393"
                                 z3="-0.382174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.330649"
                                 y3="-1.060078"
                                 z3="0.048056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.763127"
                                 y3="0.285899"
                                 z3="-0.457111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.079344"
                                 y3="0.155304"
                                 z3="0.001941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.857464"
                                 y3="-1.020563"
                                 z3="-0.082825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.290233"
                                 y3="2.779685"
                                 z3="-0.560832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.403554"
                                 y3="1.469766"
                                 z3="-0.202015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-1.868925"
                                 y3="2.705621"
                                 z3="-0.764106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-1.152847"
                                 y3="1.528989"
                                 z3="-0.803566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-6.057551"
                                 y3="-2.26138"
                                 z3="0.231669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-7.488459"
                                 y3="0.136881"
                                 z3="0.157725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="0.427332"
                                 y3="-0.747481"
                                 z3="0.023468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-7.448677"
                                 y3="-2.29736"
                                 z3="0.392205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-8.167668"
                                 y3="-1.07573"
                                 z3="0.357843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="0.946247"
                                 y3="0.408807"
                                 z3="0.657936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="2.323183"
                                 y3="0.602172"
                                 z3="0.737316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="1.351868"
                                 y3="-1.7635"
                                 z3="-0.339673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="3.283347"
                                 y3="-0.38323"
                                 z3="0.37605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="2.734899"
                                 y3="-1.600941"
                                 z3="-0.135373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="5.744018"
                                 y3="-0.885194"
                                 z3="0.182449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a44"
                                 x3="8.02797"
                                 y3="-1.069406"
                                 z3="0.15277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a45"
                                 x3="6.758009"
                                 y3="-2.716377"
                                 z3="-0.742916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.099953"
                                 y3="1.56904"
                                 z3="-1.090479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.4956"
                                 y3="-1.727735"
                                 z3="-0.170881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-8.018428"
                                 y3="1.092593"
                                 z3="0.119259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.953302"
                                 y3="-3.258052"
                                 z3="0.539123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-9.25443"
                                 y3="-1.088573"
                                 z3="0.483559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.482705"
                                 y3="4.838163"
                                 z3="-0.777725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.991792"
                                 y3="3.895055"
                                 z3="-0.424865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.286141"
                                 y3="1.168237"
                                 z3="1.08322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="0.988922"
                                 y3="-2.684859"
                                 z3="-0.807014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.432313"
                                 y3="-2.389599"
                                 z3="-0.423116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="0.281642"
                                 y3="4.116942"
                                 z3="1.28656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="4.913316"
                                 y3="0.752975"
                                 z3="1.037176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-4.570409"
                                 y3="-4.833909"
                                 z3="2.249318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="2.191722"
                                 y3="3.486609"
                                 z3="-0.814669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a44" order="S"/>
                           <bond atomRefs2="a2 a45" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a56" order="S"/>
                           <bond atomRefs2="a9 a58" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a52" order="S"/>
                           <bond atomRefs2="a18 a51" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a57" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a34" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a32 a46" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a34 a48" order="S"/>
                           <bond atomRefs2="a35 a40" order="S"/>
                           <bond atomRefs2="a35 a38" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a49" order="S"/>
                           <bond atomRefs2="a37 a50" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a38 a53" order="S"/>
                           <bond atomRefs2="a39 a41" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a40 a54" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a42 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 14 Cl 2 N 6 O 11 S 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">703.3807000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H14Cl2N6O11S3/c24-21-29-22(25)31-23(30-21)28-10-5-4-8(6-13(10)44(37,38)39)27-11-7-14(45(40,41)42)18(26)17-16(11)20(33)15-9(19(17)32)2-1-3-12(15)43(34,35)36/h1-7,27-28,34,37,40H,26H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37,34,36,40,42,38,32,35,27,41,26,33,39,31,25,23,24,29,30,28,44,45,43,1,2,18,17,19,22,21,20,7,6,9,12,13,14,15,16,8,10,11,4,5,3/E:(21,22)(24,25)(30,31)(35,36)(38,39)(41,42)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,29.2,30.2,31.2,32.1,33.1,35.1,36.1,38.1,39.1,41.1,42.1/rA:59ClClSSSO1O1OOO1O1O1O1OO1O1NNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s3;s4;s3;s3;s4;s4;s5;s5;s5;;;;;;;;s23;;s17s23;s25;s6s23s25;s18s24;s7s24s27;s3s29;s26s31;s4s25;s27;s17;s33;s34s36;s35;s5s38;s35;s19s39;s40s41;s19s20s21;s1s21s22;s2s20s22;s32;s17;s34;s36;s37;s18;s18;s38;s40;s42;s8;s19;s9;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0821003 0.0275070 0.0215069</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= 50721 NPrTT= 257668 LenC2= 32158 LenP2D= 91298.</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= 518 RedAO= T EigKep= 1.00D-04 NBF= 518</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 518 1.00D-06 EigRej= -1.00D+00 NBFU= 518</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= 456 457 458 459 460 MxSgAt= 59 MxSgA2= 59.</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">-4150.02919603304</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4149.90989699598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.119299037058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4114.77599562245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">35.133901373531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4149.50381364877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-34.727818026318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4140.76061895124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">8.743194697525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.31308129157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-10.552462340331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4147.19267803309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">4.120403258479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4150.90090232607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.708224292976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.50365075567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.602748429603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.73518078004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.231530024372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.77519719656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040016416520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.80004141731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024844220743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.80585332865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005811911342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.80662357566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000770247014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.80675827139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000134695725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.80679396002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035688628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.80681768189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023721870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.80682660343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008921545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.80683615162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009548194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.80684311181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006960187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.80686990682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026795011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.80692396446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054057640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.80693214616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008181703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.80693664373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004497560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.80695742988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020786152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.80706738705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000109957171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.80714697047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079583417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.80714402848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002941981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.80714706847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003039988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.80714715361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000085140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.80714716324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.80714716570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.80714716556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.80714716600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4151.80714716584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000158</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">-4151.80714717</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">35</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.137252593429e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.275529061256e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.979296470735e+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">IVT=      830692 IEndB=      830692 NGot=   939524096 MDV=   938978887</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   938978887 LenY=   938710045</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    59.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     60 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111</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= 939522984 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 500000000 NMat= 180 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 0 Test12= 6.12D-14 1.00D-09 XBig12= 7.34D+03 7.23D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 177 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 1 Test12= 6.12D-14 1.00D-09 XBig12= 2.42D+03 5.50D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 6.12D-14 1.00D-09 XBig12= 7.50D+00 1.72D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 6.12D-14 1.00D-09 XBig12= 1.06D-02 8.18D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 4 Test12= 6.12D-14 1.00D-09 XBig12= 5.53D-06 1.01D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 5 Test12= 6.12D-14 1.00D-09 XBig12= 9.64D-10 1.94D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 6 Test12= 6.12D-14 1.00D-09 XBig12= 2.21D-13 6.02D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 6.12D-14 1.00D-09 XBig12= 1.78D-15 1.86D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 952 with 180 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 588.96 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">987.341 8.927 549.380 -5.565 10.659 230.161</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">2180.114 49.3171266 .212 -55.036 46.499 556.228</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">PT27207.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-10T03:01:41.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="182">-100.74135 -100.73765 -88.37337 -88.37129 -88.33550 -18.83432 -18.83309 -18.83069 -18.82979 -18.82975 -18.82797 -18.81577 -18.80236 -18.79821 -18.79411 -18.79187 -14.09899 -14.08214 -14.06548 -14.06331 -14.06256 -14.05822 -10.07477 -10.07192 -10.06950 -10.03622 -10.03356 -10.03142 -10.02880 -10.02121 -10.01595 -10.01154 -10.01141 -10.00361 -9.98802 -9.98651 -9.98322 -9.97960 -9.97803 -9.97588 -9.97002 -9.96756 -9.96645 -9.96182 -9.96142 -9.22031 -9.21658 -7.96266 -7.96073 -7.92504 -7.04647 -7.04281 -7.03285 -7.03102 -7.02916 -7.02717 -5.98260 -5.98134 -5.98068 -5.97974 -5.97940 -5.97777 -5.94461 -5.94370 -5.94243 -1.05357 -1.04867 -1.01698 -1.01663 -0.99667 -0.98614 -0.95757 -0.95705 -0.95033 -0.94561 -0.94131 -0.93298 -0.93248 -0.90844 -0.90666 -0.90312 -0.88071 -0.85311 -0.84519 -0.83149 -0.80646 -0.80253 -0.79470 -0.76892 -0.75757 -0.75403 -0.74518 -0.72907 -0.70582 -0.69162 -0.67457 -0.66903 -0.66346 -0.64717 -0.63787 -0.63450 -0.61562 -0.61305 -0.59668 -0.57879 -0.57048 -0.56525 -0.56192 -0.55358 -0.54465 -0.53935 -0.52966 -0.52292 -0.51497 -0.50300 -0.49789 -0.49644 -0.48854 -0.48537 -0.48125 -0.47614 -0.47525 -0.47213 -0.46482 -0.46237 -0.45644 -0.45541 -0.45390 -0.44585 -0.44474 -0.43933 -0.42993 -0.42798 -0.42509 -0.42364 -0.42265 -0.41454 -0.41066 -0.40651 -0.40050 -0.39835 -0.38780 -0.38567 -0.38290 -0.37846 -0.37550 -0.37341 -0.36889 -0.36510 -0.36324 -0.35664 -0.33394 -0.32257 -0.32018 -0.31934 -0.31441 -0.31352 -0.31010 -0.30730 -0.30674 -0.30596 -0.30311 -0.29934 -0.29875 -0.29810 -0.29760 -0.29364 -0.29246 -0.29148 -0.29007 -0.28723 -0.28563 -0.28329 -0.27732 -0.26995 -0.26909 -0.26580 -0.26411 -0.25506 -0.25388 -0.24729 -0.21745</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="336">-0.17984 -0.16075 -0.15080 -0.14145 -0.13291 -0.12766 -0.12375 -0.12105 -0.11664 -0.09609 -0.09201 -0.07875 -0.07234 -0.06461 -0.06073 -0.05697 -0.05109 -0.04256 -0.03550 -0.03218 -0.02983 -0.02683 -0.02299 0.00535 0.01464 0.03864 0.04227 0.05043 0.05627 0.06588 0.07701 0.07831 0.08223 0.08663 0.08751 0.09374 0.10031 0.10661 0.10810 0.11743 0.12326 0.12572 0.12899 0.13473 0.14119 0.14457 0.14904 0.15559 0.16017 0.16169 0.16450 0.16828 0.17043 0.17899 0.18794 0.19020 0.19367 0.19954 0.19990 0.20701 0.21035 0.21674 0.22160 0.22429 0.22814 0.22965 0.23268 0.23829 0.24130 0.24853 0.25000 0.25369 0.25745 0.26024 0.26469 0.27567 0.27898 0.28455 0.28674 0.28964 0.29364 0.29552 0.29929 0.30323 0.30645 0.31037 0.31173 0.31491 0.31541 0.31890 0.32448 0.32802 0.33028 0.33173 0.33304 0.33771 0.33938 0.34386 0.34773 0.35075 0.35628 0.35745 0.35924 0.36317 0.36617 0.36745 0.37009 0.37304 0.37596 0.38037 0.39038 0.39562 0.40105 0.40324 0.40489 0.41477 0.42784 0.42990 0.43459 0.43532 0.43946 0.44240 0.45085 0.45575 0.45827 0.46605 0.46957 0.47054 0.47863 0.49208 0.49579 0.50134 0.50396 0.50979 0.51311 0.51788 0.51977 0.52551 0.52722 0.52807 0.52902 0.53696 0.53813 0.54071 0.54576 0.55568 0.56092 0.56258 0.56571 0.56915 0.57016 0.57411 0.57645 0.58724 0.58839 0.59543 0.59756 0.60187 0.60247 0.61017 0.61317 0.61646 0.62389 0.63154 0.63504 0.63800 0.64620 0.65744 0.66034 0.66469 0.67529 0.68111 0.68242 0.68411 0.68702 0.69531 0.69660 0.70123 0.70597 0.71056 0.71115 0.71905 0.72052 0.73765 0.74471 0.74973 0.75249 0.76063 0.76275 0.76663 0.77042 0.77942 0.78583 0.78690 0.79539 0.80355 0.81381 0.82004 0.82531 0.82951 0.83581 0.84173 0.85087 0.86011 0.86242 0.87246 0.88395 0.88759 0.89404 0.89900 0.90402 0.90962 0.92599 0.93021 0.93939 0.94365 0.94656 0.95697 0.96649 0.97488 0.98284 0.99581 0.99907 1.00964 1.01347 1.02089 1.02494 1.03753 1.04742 1.06308 1.07415 1.07719 1.08338 1.10118 1.11191 1.11635 1.12413 1.13024 1.14181 1.14531 1.15364 1.18205 1.18670 1.19166 1.19975 1.23109 1.23807 1.24910 1.26840 1.27862 1.30542 1.31714 1.32548 1.32910 1.35152 1.36765 1.38949 1.39981 1.40765 1.41555 1.42631 1.44211 1.45531 1.49336 1.51106 1.52031 1.59168 1.61038 1.66369 1.70604 1.75924 4.98681 4.99268 5.00840 5.01082 5.01828 5.04630 5.05150 5.07732 5.10790 5.83569 5.84859 5.85594 5.86625 5.87158 5.87700 7.29852 7.30372 7.36326 8.76468 8.85844 22.19429 22.25700 22.37417 22.37729 22.38251 22.39812 22.47438 22.50837 22.52766 22.53621 22.53979 22.56172 22.59047 22.61359 22.61569 22.65524 22.66300 22.68374 22.68790 22.70455 22.73784 22.74811 22.75824 31.41507 31.44550 31.45856 31.46370 31.48886 31.49973 41.33613 41.34640 41.37595 41.38844 41.39187 41.39340 41.43319 41.45292 41.48524 41.51193 41.54659 191.53460 191.54036 191.60064 217.66311 217.77353</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="59">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="59">Cl Cl S S S O O O O O O O O O O O N N N N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="59">0.058941 0.044768 1.030185 0.997712 1.019482 -0.269077 -0.281451 -0.533055 -0.540105 -0.591500 -0.476768 -0.464084 -0.541067 -0.530812 -0.479607 -0.587880 -0.460050 -0.651243 -0.417553 -0.032860 0.019601 0.129040 0.213905 0.186711 0.400685 0.225883 0.285572 -0.113120 0.407644 -0.187559 -0.404239 -0.439767 -0.267733 -0.385950 0.454244 -0.242998 -0.224942 -0.409221 -0.373466 -0.440868 0.537236 -0.260525 0.137523 -0.274232 -0.232312 0.359209 0.395942 0.307378 0.317925 0.260193 0.366665 0.396916 0.354313 0.269914 0.334259 0.412412 0.396860 0.380570 0.412354</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="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">Cl Cl S S S O O O O O O O O O O O N N N N N N C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">0.058941 0.044768 1.030185 0.997712 1.019482 -0.269077 -0.281451 -0.120643 -0.159535 -0.591500 -0.476768 -0.464084 -0.541067 -0.118458 -0.479607 -0.587880 -0.064108 0.112338 -0.020694 -0.032860 0.019601 0.129040 0.213905 0.186711 0.400685 0.225883 0.285572 -0.113120 0.407644 -0.187559 -0.404239 -0.080558 -0.267733 -0.078573 0.454244 0.074928 0.035252 -0.054908 -0.373466 -0.170954 0.537236 0.073734 0.137523 -0.274232 -0.232312</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.59536607e+00 -3.51551992e-01 3.25583480e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">9.87341159e+02 8.92731621e+00 5.49380194e+02 -5.56503825e+00 1.06588832e+01 2.30161283e+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">-3.5655 -2.0051 -0.0015 0.0008 0.0011 2.8822 11.9197 15.6920 20.1131</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="171">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="171">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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