<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000263612</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Mar-2018</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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="-6.92119"
                        y3="2.72204"
                        z3="-3.39246"/>
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                        id="a2"
                        x3="-2.74992"
                        y3="-1.7328"
                        z3="6.21018"/>
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                        x3="1.72066"
                        y3="-1.4826"
                        z3="-0.72685"/>
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                        x3="-0.80181"
                        y3="0.71858"
                        z3="-1.8658"/>
                  <atom elementType="O"
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                        x3="-0.82365"
                        y3="-1.94992"
                        z3="-0.1137"/>
                  <atom elementType="O"
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                        y3="-1.1060"
                        z3="3.06716"/>
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                        y3="2.6012"
                        z3="-2.93982"/>
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                        z3="2.65455"/>
                  <atom elementType="O"
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                        x3="-2.99879"
                        y3="-1.50651"
                        z3="-0.5467"/>
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                        x3="2.88689"
                        y3="-0.43064"
                        z3="0.99274"/>
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                        x3="4.38025"
                        y3="-0.67123"
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                        z3="-2.56932"/>
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                        x3="-3.52979"
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                        z3="2.30383"/>
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                        x3="-1.10927"
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                        z3="2.5796"/>
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                        x3="-5.23528"
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                        z3="-2.64607"/>
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                        z3="4.49948"/>
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                        z3="-0.01776"/>
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                        y3="-0.89713"
                        z3="3.85959"/>
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                        z3="0.37928"/>
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                        z3="-0.43731"/>
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                        z3="-3.77705"/>
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                        x3="-3.09642"
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                        z3="-1.76156"/>
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                        id="a52"
                        x3="-4.69022"
                        y3="4.31967"
                        z3="-4.13388"/>
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                        id="a53"
                        x3="-5.53892"
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                        z3="-2.12324"/>
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                        id="a54"
                        x3="-4.40222"
                        y3="-1.62976"
                        z3="1.64424"/>
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                        x3="-0.09564"
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                        z3="2.1431"/>
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                        id="a56"
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                        y3="1.09009"
                        z3="-2.84932"/>
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                        id="a57"
                        x3="6.84408"
                        y3="-0.57469"
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                        id="a59"
                        x3="-0.38174"
                        y3="-1.7960"
                        z3="4.6160"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a46" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
                  <bond atomRefs2="a34 a56" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a58" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a59" order="S"/>
               </bondArray>
               <formula concise="C26H22Cl2N2O7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">523.1933999999997</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/C26H22Cl2N2O7/c1-2-3-17-13-30(26(34)29-23(17)31)22-12-20(37-25(33)16-6-10-19(28)11-7-16)21(36-22)14-35-24(32)15-4-8-18(27)9-5-15/h2,4-11,13,20-22,29H,1,3,12,14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,25,22,31,32,27,28,35,36,29,30,14,17,16,26,23,19,37,33,12,13,15,21,24,20,18,2,1,11,10,8,9,7,6,5,3,4/E:(4,5)(6,7)(8,9)(10,11)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,23.3,24.3,25.3,26.3,31.1,32.1,33.1,34.1/rA:59ClClOOOO1O1O1O1NNCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s4;s3s12;s12;s3s10s14;s5s13;s10;s6s10s11;s17;s4s7;s8s11s19;s19;s20;s5s9;s22;s24;s23;s23;s27;s28;s26;s26;s1s29s30;s25;s31;s32;s2s35s36;s12;s13;s14;s14;s15;s16;s16;s17;s11;s22;s22;s25;s27;s28;s29;s30;s31;s32;s34;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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            </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-18913.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=000263612.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=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=-1,11=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">000263612</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 16 16 16 16 16 16 16 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 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
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                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">3 3 0 0 0 0 0 0 0 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 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 2 3 3 4 4 5 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 19 19 20 22 22 22 23 23 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 34 34 35 35 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">33 37 13 15 12 20 16 24 18 20 21 24 15 17 18 18 21 46 13 14 38 16 39 15 40 41 42 43 44 19 45 21 22 23 25 47 48 27 28 26 34 49 31 32 29 50 30 51 33 52 33 53 35 54 36 55 56 57 37 58 37 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.7227 1.7221 1.4457 1.4559 1.4492 1.394 1.4588 1.3805 1.2184 1.2088 1.2105 1.2125 1.4847 1.4078 1.4363 1.4062 1.4459 1.0318 1.5536 1.5346 1.1133 1.5346 1.1127 1.5388 1.1097 1.1045 1.1304 1.1092 1.1057 1.3576 1.1001 1.4676 1.5013 1.4747 1.5021 1.1195 1.112 1.4083 1.4041 1.4791 1.3309 1.0924 1.4072 1.404 1.3939 1.0948 1.3965 1.1009 1.3996 1.0906 1.3968 1.0916 1.3947 1.0944 1.3955 1.1041 1.0803 1.0809 1.3993 1.0906 1.3973 1.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="105">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">13 12 16 15 15 17 18 18 21 4 4 4 13 13 14 3 3 3 12 12 16 12 12 12 15 15 40 3 3 3 10 10 14 5 5 5 13 13 43 10 10 19 6 6 10 17 17 21 4 4 7 8 8 11 19 19 19 25 25 47 20 20 27 5 5 9 22 22 34 24 24 31 23 23 29 23 23 30 27 27 33 28 28 33 26 26 35 26 26 36 1 1 29 25 25 56 31 31 37 32 32 37 2 2 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">3 4 5 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">15 20 24 17 18 18 21 46 46 13 14 38 14 38 38 12 16 39 16 39 39 15 40 41 40 41 41 10 14 42 14 42 42 13 43 44 43 44 44 19 45 45 10 11 11 21 22 22 7 23 23 11 19 19 25 47 48 47 48 48 27 28 28 9 26 26 34 49 49 31 32 32 29 50 50 30 51 51 33 52 52 33 53 53 35 54 54 36 55 55 29 30 30 56 57 57 37 58 58 37 59 59 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="105">108.6463 117.556 118.1386 120.7007 117.4252 121.4417 125.1441 116.9698 117.8779 107.6083 109.6851 109.2045 105.0317 112.3424 112.7815 104.0998 109.289 103.869 115.5856 112.7195 110.3687 105.0672 110.4101 112.1042 110.8004 113.2432 105.3226 104.7368 106.6913 107.1295 114.0832 109.6486 113.8565 107.3921 110.4447 103.9426 112.1742 111.4932 111.0191 121.6146 115.7489 122.6361 120.9897 123.3392 115.652 121.4928 121.8529 116.6543 120.2232 110.4912 129.285 116.663 128.8065 114.5305 112.2869 109.9171 109.4441 108.5122 111.7202 104.6754 117.5927 121.914 120.4932 121.305 110.4349 128.2568 123.4823 114.5588 121.9489 117.7227 122.0074 120.2698 119.952 119.6182 120.4298 119.853 120.2149 119.9321 118.6497 120.7232 120.6271 118.7852 120.312 120.9028 119.9897 119.6026 120.4077 120.1664 120.3108 119.5221 118.7705 118.9626 122.2669 124.1374 123.0894 112.7707 118.7362 120.6701 120.5937 118.6434 120.1905 121.1659 118.8146 118.9916 122.1938</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="154">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="154">15 15 15 13 13 13 20 20 20 12 12 24 24 24 16 16 17 17 17 18 18 18 15 15 18 18 15 15 17 17 21 21 46 46 18 18 46 46 4 4 4 14 14 14 38 38 38 4 4 4 13 13 13 38 38 38 3 3 3 12 12 12 39 39 39 12 12 12 40 40 40 41 41 41 10 10 45 45 17 17 22 22 17 17 17 21 21 21 4 4 7 7 19 19 47 47 48 48 20 20 28 28 20 20 27 27 5 5 9 9 22 22 49 49 24 24 32 32 24 24 31 31 23 23 50 50 23 23 51 51 27 27 52 52 28 28 53 53 26 26 54 54 26 26 55 55 31 31 58 58 32 32 59 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="154">3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 35 35 35 35 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="154">13 13 13 15 15 15 12 12 12 20 20 16 16 16 24 24 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 19 19 19 19 21 21 21 21 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 25 27 27 27 27 28 28 28 28 26 26 26 26 34 34 34 34 31 31 31 31 32 32 32 32 29 29 29 29 30 30 30 30 33 33 33 33 33 33 33 33 35 35 35 35 36 36 36 36 37 37 37 37 37 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="154">12 16 39 10 14 42 13 14 38 7 23 13 43 44 9 26 3 14 42 3 14 42 19 45 19 45 6 11 6 11 6 10 6 10 8 19 8 19 3 16 39 3 16 39 3 16 39 15 40 41 15 40 41 15 40 41 5 43 44 5 43 44 5 43 44 3 10 42 3 10 42 3 10 42 21 22 21 22 8 11 8 11 25 47 48 25 47 48 27 28 27 28 34 49 34 49 34 49 29 50 29 50 30 51 30 51 31 32 31 32 56 57 56 57 35 54 35 54 36 55 36 55 33 52 33 52 33 53 33 53 1 30 1 30 1 29 1 29 37 58 37 58 37 59 37 59 2 36 2 36 2 35 2 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="154">33.54 -90.4925 151.7167 -147.796 -26.5059 95.7874 -141.988 104.2751 -19.7878 0.3534 -179.8956 133.501 10.8949 -108.2461 1.0843 -179.5359 48.852 -67.435 163.5159 -123.7089 120.004 -9.0451 -176.2637 3.5081 -4.0049 175.7669 -4.9311 176.6086 -177.4336 4.1062 179.39 -2.19 0.4591 178.8791 -179.9212 0.0675 -0.9992 178.9896 -144.0536 -24.193 104.0388 -27.2354 92.6251 -139.143 95.7106 -144.4289 -16.197 126.9882 7.4791 -109.6145 11.6005 -107.9086 134.9978 -111.0624 129.4285 12.3349 44.1511 165.6803 -69.0965 -72.8325 48.6967 173.9199 157.7815 -80.6892 44.5339 7.9737 123.1189 -109.9839 127.2221 -117.6328 9.2645 -114.6917 0.4534 127.3507 1.6567 -178.2478 -178.0993 1.9963 -179.7283 0.2846 0.1809 -179.8062 -52.5808 -173.4764 72.0881 127.5104 6.6147 -107.8207 178.517 -1.581 -1.761 178.141 136.0147 -45.1164 -102.2842 76.5847 12.6115 -168.5196 179.9051 -0.0771 0.0017 -179.9806 -179.8607 0.1957 0.0385 -179.9052 -170.5821 9.5328 8.7431 -171.142 -0.9519 178.4362 -179.7394 -0.3513 -179.8318 0.1171 0.0553 -179.9957 179.6059 -0.0716 -0.2763 -179.9538 -0.0267 179.9807 179.9554 -0.0372 -0.0521 179.9286 179.8917 -0.1276 -179.9867 0.0125 0.0059 -179.9949 -179.9736 0.0271 0.0458 -179.9534 0.096 -179.9195 -179.8525 0.132 0.3366 -179.505 -179.9834 0.175 179.8855 -0.0305 -0.099 179.9851 179.898 -0.1862 -0.262 179.6538</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="154">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">331</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= 37675 NPrTT= 192112 LenC2= 27929 LenP2D= 81532.</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= 430 RedAO= T EigKep= 6.56D-04 NBF= 430</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430</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 20 out of a maximum of 331</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="171">0.00100 0.00177 0.00425 0.00532 0.00678 0.00944 0.00992 0.01025 0.01087 0.01179 0.01200 0.01296 0.01325 0.01350 0.01435 0.01458 0.01673 0.01739 0.01742 0.01993 0.02003 0.02018 0.02043 0.02069 0.02077 0.02089 0.02110 0.02111 0.02114 0.02119 0.02124 0.02124 0.02128 0.02133 0.02140 0.02142 0.02224 0.02869 0.02983 0.03007 0.03350 0.03531 0.03782 0.04338 0.04698 0.04752 0.04821 0.05048 0.05136 0.05504 0.05646 0.05810 0.06017 0.06237 0.06383 0.06547 0.07009 0.07328 0.07834 0.08357 0.08995 0.10261 0.11421 0.12470 0.13392 0.13839 0.15398 0.15658 0.15905 0.15977 0.15997 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16008 0.16019 0.16057 0.18291 0.19575 0.20500 0.21937 0.21964 0.22011 0.22058 0.22344 0.22786 0.23004 0.23486 0.23905 0.24006 0.24318 0.24603 0.24865 0.24889 0.24974 0.24996 0.25000 0.25006 0.25013 0.25106 0.25175 0.25322 0.25472 0.26183 0.26964 0.27929 0.28139 0.28233 0.30559 0.31596 0.31808 0.32093 0.32347 0.32358 0.32375 0.32625 0.32678 0.32855 0.33097 0.33130 0.33239 0.33315 0.33372 0.33671 0.33781 0.34271 0.34316 0.34420 0.34520 0.34606 0.34636 0.34735 0.34746 0.35030 0.35164 0.35885 0.35931 0.36517 0.36697 0.37201 0.37671 0.38429 0.39424 0.41350 0.41424 0.41841 0.41864 0.42527 0.42619 0.44042 0.44827 0.45012 0.45250 0.45405 0.46017 0.46037 0.46263 0.46474 0.47045 0.49645 0.52057 0.55132 0.59632 0.74434 0.83230 0.96885 0.99070 1.00513</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.43886492D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00281057 0.00000286 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000073 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="321">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="321">3.43777 3.43571 2.79127 2.81953 2.79296 2.66759 2.80467 2.64907 2.38786 2.37216 2.39018 2.37434 2.76922 2.64107 2.68235 2.64337 2.69845 1.93743 2.93471 2.93208 2.08457 2.89924 2.08682 2.93774 2.08302 2.08093 2.07449 2.08560 2.08523 2.59641 2.06539 2.78078 2.87262 2.80796 2.86206 2.09481 2.09357 2.68482 2.68442 2.81337 2.56398 2.08124 2.68419 2.68539 2.66031 2.06860 2.66529 2.06680 2.66620 2.06602 2.66402 2.06625 2.66065 2.06839 2.66426 2.06505 2.07365 2.07071 2.66642 2.06608 2.66427 2.06592 1.85863 2.01692 2.06149 2.10316 2.05028 2.12912 2.23760 2.01676 2.02882 1.90390 1.97878 1.88723 1.83685 1.92885 1.92813 1.80160 1.96045 1.84692 2.02438 1.95061 1.87292 1.82948 1.91869 1.94400 1.92007 1.95971 1.89159 1.87711 1.84669 1.91113 2.02245 1.85377 1.95025 1.91526 1.91054 1.85781 1.94324 1.90617 1.92888 2.15482 2.01041 2.11775 2.15597 2.14712 1.98002 2.07048 2.15477 2.05792 2.12919 1.95891 2.19508 2.09402 2.19496 1.99420 1.99145 1.87118 1.91014 1.92494 1.91954 1.83996 2.05093 2.13855 2.09370 2.14568 1.95033 2.18716 2.18230 2.01809 2.08264 2.05287 2.14105 2.08926 2.10261 2.07527 2.10530 2.09307 2.10481 2.08524 2.06851 2.11172 2.10295 2.07642 2.10286 2.10391 2.10372 2.07467 2.10479 2.09833 2.10853 2.07626 2.07410 2.07703 2.13205 2.12235 2.12269 2.03808 2.06984 2.11112 2.10223 2.07384 2.10090 2.10845 2.07430 2.07752 2.13136 0.68017 -1.51316 2.73170 -2.72327 -0.55168 1.55274 -2.74281 1.49985 -0.64435 -0.02089 3.11740 2.31797 0.18048 -1.90459 -0.02873 3.11858 0.95370 -1.10749 2.99863 -2.15071 2.07128 -0.10578 -3.12096 -0.00059 -0.01826 3.10211 -0.03488 3.11973 -3.13870 0.01591 -3.13663 -0.00798 0.00908 3.13773 -3.13798 0.00116 -0.00053 3.13861 -2.67141 -0.51984 1.63454 -0.54267 1.60890 -2.51991 1.53913 -2.59249 -0.43811 2.29156 0.22863 -1.86831 0.21211 -1.85082 2.33543 -1.87017 2.35009 0.25315 1.03930 -3.12593 -0.99105 -1.02681 1.09115 -3.05716 3.06200 -1.10323 1.03165 0.19183 2.26975 -1.88692 2.25383 -1.95143 0.17508 -1.92116 0.15676 2.28328 0.01024 -3.12570 -3.10886 0.03839 3.13723 -0.00175 -0.00971 3.13450 -0.43441 -2.57124 1.72463 2.71280 0.57597 -1.41134 -3.10906 0.03516 0.02908 -3.10989 2.11643 -1.04395 -2.05962 1.06319 -0.03754 3.08526 3.14129 -0.00032 -0.00286 3.13872 3.14091 0.01108 0.00200 -3.12783 3.06652 -0.07176 -0.06920 3.07570 -0.01951 3.10958 3.14151 -0.01259 -3.13235 0.00805 0.00604 -3.13675 3.13195 -0.02199 -0.00627 3.12297 0.00171 -3.14053 -3.13986 0.00108 -0.00005 -3.14024 3.12992 -0.01028 3.13955 0.00028 -0.00140 -3.14067 -3.14037 -0.00111 -0.00018 3.13908 -0.00141 3.13982 3.14139 -0.00056 0.00190 -3.13952 -3.12757 0.01420 3.14074 -0.00309 -0.00050 3.13886 -3.14098 0.00284 0.00043 -3.13893</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="321">3.43771 3.43567 2.79138 2.81995 2.79283 2.66741 2.80455 2.64899 2.38782 2.37212 2.39010 2.37432 2.76897 2.64117 2.68234 2.64335 2.69847 1.93749 2.93486 2.93205 2.08460 2.89929 2.08685 2.93780 2.08303 2.08095 2.07457 2.08566 2.08518 2.59636 2.06539 2.78072 2.87264 2.80800 2.86201 2.09484 2.09358 2.68475 2.68432 2.81338 2.56390 2.08120 2.68413 2.68529 2.66026 2.06860 2.66524 2.06680 2.66614 2.06601 2.66395 2.06625 2.66056 2.06840 2.66424 2.06511 2.07359 2.07065 2.66638 2.06607 2.66415 2.06592 1.85823 2.01687 2.06166 2.10320 2.05029 2.12907 2.23751 2.01677 2.02890 1.90394 1.97889 1.88722 1.83697 1.92880 1.92794 1.80167 1.96058 1.84672 2.02448 1.95059 1.87282 1.82950 1.91901 1.94371 1.92021 1.95950 1.89161 1.87712 1.84647 1.91097 2.02274 1.85404 1.95006 1.91544 1.91057 1.85776 1.94321 1.90618 1.92874 2.15475 2.01039 2.11784 2.15586 2.14713 1.98012 2.07059 2.15474 2.05784 2.12904 1.95906 2.19508 2.09388 2.19510 1.99420 1.99138 1.87125 1.90999 1.92487 1.91971 1.84001 2.05086 2.13857 2.09375 2.14571 1.95031 2.18715 2.18218 2.01816 2.08270 2.05287 2.14095 2.08936 2.10258 2.07533 2.10527 2.09305 2.10487 2.08520 2.06850 2.11171 2.10298 2.07641 2.10284 2.10394 2.10365 2.07478 2.10475 2.09829 2.10859 2.07625 2.07410 2.07700 2.13208 2.12236 2.12272 2.03804 2.06983 2.11108 2.10227 2.07381 2.10088 2.10850 2.07428 2.07749 2.13141 0.68070 -1.51288 2.73215 -2.72518 -0.55337 1.55060 -2.74329 1.49912 -0.64490 -0.02101 3.11745 2.31760 0.18001 -1.90488 -0.02815 3.11929 0.95351 -1.10758 2.99839 -2.15075 2.07135 -0.10588 -3.12095 -0.00079 -0.01841 3.10176 -0.03471 3.11971 -3.13838 0.01604 -3.13654 -0.00770 0.00898 3.13782 -3.13774 0.00055 -0.00009 3.13819 -2.67085 -0.51901 1.63529 -0.54190 1.60994 -2.51894 1.53972 -2.59163 -0.43732 2.28992 0.22665 -1.87035 0.21029 -1.85298 2.33321 -1.87190 2.34801 0.25102 1.03918 -3.12591 -0.99122 -1.02718 1.09091 -3.05758 3.06166 -1.10343 1.03127 0.19400 2.27194 -1.88431 2.25646 -1.94879 0.17815 -1.91854 0.15941 2.28634 0.01002 -3.12598 -3.10887 0.03831 3.13685 -0.00121 -0.01002 3.13511 -0.43462 -2.57137 1.72449 2.71252 0.57577 -1.41156 -3.10982 0.03434 0.02850 -3.11053 2.11555 -1.04477 -2.06050 1.06236 -0.03831 3.08455 3.14124 -0.00039 -0.00285 3.13870 3.14095 0.01110 0.00198 -3.12786 3.06631 -0.07213 -0.06927 3.07548 -0.01933 3.10967 -3.14156 -0.01255 -3.13254 0.00792 0.00600 -3.13673 3.13226 -0.02148 -0.00611 3.12333 0.00171 -3.14052 -3.13984 0.00111 -0.00002 -3.14019 3.12996 -0.01021 3.13956 0.00029 -0.00140 -3.14067 -3.14040 -0.00113 -0.00023 3.13904 -0.00154 3.13963 3.14121 -0.00080 0.00178 -3.13965 -3.12788 0.01388 3.14093 -0.00291 -0.00025 3.13910 -3.14105 0.00279 0.00038 -3.13897</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">0.000109 0.000015 0.009742 0.002810</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.981259e-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="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 2 3 3 4 4 5 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 19 19 20 22 22 22 23 23 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 34 34 35 35 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">33 37 13 15 12 20 16 24 18 20 21 24 15 17 18 18 21 46 13 14 38 16 39 15 40 41 42 43 44 19 45 21 22 23 25 47 48 27 28 26 34 49 31 32 29 50 30 51 33 52 33 53 35 54 36 55 56 57 37 58 37 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.8192 1.8181 1.4771 1.492 1.478 1.4116 1.4842 1.4018 1.2636 1.2553 1.2648 1.2564 1.4654 1.3976 1.4194 1.3988 1.428 1.0252 1.553 1.5516 1.1031 1.5342 1.1043 1.5546 1.1023 1.1012 1.0978 1.1037 1.1035 1.374 1.093 1.4715 1.5201 1.4859 1.5145 1.1085 1.1079 1.4207 1.4205 1.4888 1.3568 1.1013 1.4204 1.421 1.4078 1.0947 1.4104 1.0937 1.4109 1.0933 1.4097 1.0934 1.408 1.0945 1.4099 1.0928 1.0973 1.0958 1.411 1.0933 1.4099 1.0932</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="105">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">13 12 16 15 15 17 18 18 21 4 4 4 13 13 14 3 3 3 12 12 16 12 12 12 15 15 40 3 3 3 10 10 14 5 5 5 13 13 43 10 10 19 6 6 10 17 17 21 4 4 7 8 8 11 19 19 19 25 25 47 20 20 27 5 5 9 22 22 34 24 24 31 23 23 29 23 23 30 27 27 33 28 28 33 26 26 35 26 26 36 1 1 29 25 25 56 31 31 37 32 32 37 2 2 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">3 4 5 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">15 20 24 17 18 18 21 46 46 13 14 38 14 38 38 12 16 39 16 39 39 15 40 41 40 41 41 10 14 42 14 42 42 13 43 44 43 44 44 19 45 45 10 11 11 21 22 22 7 23 23 11 19 19 25 47 48 47 48 48 27 28 28 9 26 26 34 49 49 31 32 32 29 50 50 30 51 51 33 52 52 33 53 53 35 54 54 36 55 55 29 30 30 56 57 57 37 58 58 37 59 59 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="105">106.4914 115.5609 118.1147 120.502 117.4725 121.9898 128.2049 115.5521 116.2426 109.0857 113.376 108.1305 105.2437 110.5152 110.4737 103.2239 112.3257 105.8205 115.9885 111.7615 107.3101 104.8213 109.9331 111.3828 110.0116 112.283 108.38 107.5506 105.8078 109.4995 115.878 106.2135 111.7412 109.7363 109.466 106.4447 111.3394 109.2156 110.5164 123.4623 115.1881 121.3382 123.5281 123.021 113.4465 118.63 123.4592 117.91 121.9935 112.2373 125.7689 119.9786 125.762 114.2592 114.1016 107.2107 109.4432 110.291 109.9814 105.422 117.5096 122.53 119.9602 122.9385 111.7457 125.3149 125.0368 115.6279 119.3267 117.6207 122.673 119.706 120.4708 118.9043 120.6249 119.9243 120.597 119.4753 118.517 120.9926 120.4904 118.9701 120.4847 120.5452 120.5342 118.8701 120.5957 120.2256 120.81 118.9607 118.8373 119.0051 122.1575 121.602 121.6211 116.7733 118.593 120.9583 120.4487 118.8223 120.3727 120.805 118.8487 119.0334 122.1178</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="153">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="153">15 15 15 13 13 13 20 20 20 12 12 24 24 24 16 16 17 17 17 18 18 18 15 15 18 18 15 15 17 17 21 21 46 46 18 18 46 46 4 4 4 14 14 14 38 38 38 4 4 4 13 13 13 38 38 38 3 3 3 12 12 12 39 39 39 12 12 12 40 40 40 41 41 41 10 10 45 45 17 17 22 22 17 17 17 21 21 21 4 4 7 7 19 19 47 47 48 48 20 20 28 28 20 20 27 27 5 5 9 9 22 22 49 49 24 24 32 32 24 24 31 31 23 23 50 50 23 23 51 51 27 27 52 52 28 28 53 53 26 26 54 54 26 26 55 55 31 31 58 58 32 32 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="153">3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 35 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="153">13 13 13 15 15 15 12 12 12 20 20 16 16 16 24 24 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 19 19 19 19 21 21 21 21 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 25 27 27 27 27 28 28 28 28 26 26 26 26 34 34 34 34 31 31 31 31 32 32 32 32 29 29 29 29 30 30 30 30 33 33 33 33 33 33 33 33 35 35 35 35 36 36 36 36 37 37 37 37 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="153">12 16 39 10 14 42 13 14 38 7 23 13 43 44 9 26 3 14 42 3 14 42 19 45 19 45 6 11 6 11 6 10 6 10 8 19 8 19 3 16 39 3 16 39 3 16 39 15 40 41 15 40 41 15 40 41 5 43 44 5 43 44 5 43 44 3 10 42 3 10 42 3 10 42 21 22 21 22 8 11 8 11 25 47 48 25 47 48 27 28 27 28 34 49 34 49 34 49 29 50 29 50 30 51 30 51 31 32 31 32 56 57 56 57 35 54 35 54 36 55 36 55 33 52 33 52 33 53 33 53 1 30 1 30 1 29 1 29 37 58 37 58 37 59 37 59 2 36 2 36 2 35 2</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="153">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-6.921188"
                                 y3="2.722042"
                                 z3="-3.392461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-2.749924"
                                 y3="-1.732795"
                                 z3="6.210178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.720661"
                                 y3="-1.4826"
                                 z3="-0.726851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.801811"
                                 y3="0.718576"
                                 z3="-1.865799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.823651"
                                 y3="-1.949922"
                                 z3="-0.113702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.118692"
                                 y3="-1.105995"
                                 z3="3.067156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.166853"
                                 y3="2.601204"
                                 z3="-2.939821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.596139"
                                 y3="-0.25546"
                                 z3="2.654546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.998786"
                                 y3="-1.506505"
                                 z3="-0.5467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="2.886892"
                                 y3="-0.430635"
                                 z3="0.992739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="4.380254"
                                 y3="-0.671229"
                                 z3="2.863883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.587026"
                                 y3="0.402314"
                                 z3="-1.598599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.755643"
                                 y3="-1.135072"
                                 z3="-1.745677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.911237"
                                 y3="0.69942"
                                 z3="-0.128328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.529559"
                                 y3="-0.600544"
                                 z3="0.415551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.519246"
                                 y3="-1.964273"
                                 z3="-1.540304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.980942"
                                 y3="-0.099182"
                                 z3="0.171179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.065711"
                                 y3="-0.775607"
                                 z3="2.375507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.242094"
                                 y3="-0.012585"
                                 z3="0.666151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.072358"
                                 y3="1.891208"
                                 z3="-2.569323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.533281"
                                 y3="-0.295493"
                                 z3="2.07652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.406799"
                                 y3="0.378102"
                                 z3="-0.196774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.525954"
                                 y3="2.060408"
                                 z3="-2.75118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.124389"
                                 y3="-1.69467"
                                 z3="0.271921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.503126"
                                 y3="-0.462067"
                                 z3="-1.438225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.23826"
                                 y3="-1.709787"
                                 z3="1.746529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.969405"
                                 y3="3.21854"
                                 z3="-3.418517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.448059"
                                 y3="1.110102"
                                 z3="-2.284044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.332923"
                                 y3="3.427171"
                                 z3="-3.618995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.815557"
                                 y3="1.312445"
                                 z3="-2.48227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.529791"
                                 y3="-1.668978"
                                 z3="2.303832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-1.109267"
                                 y3="-1.760403"
                                 z3="2.579604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-5.235284"
                                 y3="2.467495"
                                 z3="-3.146065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="6.751845"
                                 y3="0.038472"
                                 z3="-2.646069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-3.691913"
                                 y3="-1.677574"
                                 z3="3.689009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-1.261006"
                                 y3="-1.764746"
                                 z3="3.966784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-2.552182"
                                 y3="-1.725112"
                                 z3="4.499478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.234165"
                                 y3="0.968614"
                                 z3="-2.305703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.256214"
                                 y3="-1.423467"
                                 z3="-2.696652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.013843"
                                 y3="0.958367"
                                 z3="0.427284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.573318"
                                 y3="1.576577"
                                 z3="-0.017759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.869141"
                                 y3="-1.1478"
                                 z3="1.151936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.375379"
                                 y3="-1.567156"
                                 z3="-2.123181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.347948"
                                 y3="-3.033153"
                                 z3="-1.765424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.746041"
                                 y3="0.078906"
                                 z3="-0.888708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.528825"
                                 y3="-0.897131"
                                 z3="3.859594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.360832"
                                 y3="0.271803"
                                 z3="0.379279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.342199"
                                 y3="1.461878"
                                 z3="-0.437305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.371049"
                                 y3="-1.533687"
                                 z3="-1.272584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.237957"
                                 y3="3.949933"
                                 z3="-3.777051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.09642"
                                 y3="0.207125"
                                 z3="-1.761562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.690222"
                                 y3="4.319666"
                                 z3="-4.133878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.538917"
                                 y3="0.577964"
                                 z3="-2.123244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.402221"
                                 y3="-1.629756"
                                 z3="1.644237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.095641"
                                 y3="-1.791671"
                                 z3="2.143099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.892331"
                                 y3="1.090087"
                                 z3="-2.849318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="6.844076"
                                 y3="-0.574693"
                                 z3="-3.53139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-4.687696"
                                 y3="-1.647575"
                                 z3="4.132763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-0.381743"
                                 y3="-1.795998"
                                 z3="4.616004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a46" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a34" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a32 a55" order="S"/>
                           <bond atomRefs2="a34 a57" order="S"/>
                           <bond atomRefs2="a34 a56" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a35 a58" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a59" order="S"/>
                        </bondArray>
                        <formula concise="C26H22Cl2N2O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">523.1933999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H22Cl2N2O7/c1-2-3-17-13-30(26(34)29-23(17)31)22-12-20(37-25(33)16-6-10-19(28)11-7-16)21(36-22)14-35-24(32)15-4-8-18(27)9-5-15/h2,4-11,13,20-22,29H,1,3,12,14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,25,22,31,32,27,28,35,36,29,30,14,17,16,26,23,19,37,33,12,13,15,21,24,20,18,2,1,11,10,8,9,7,6,5,3,4/E:(4,5)(6,7)(8,9)(10,11)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,23.3,24.3,25.3,26.3,31.1,32.1,33.1,34.1/rA:59ClClOOOO1O1O1O1NNCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s4;s3s12;s12;s3s10s14;s5s13;s10;s6s10s11;s17;s4s7;s8s11s19;s19;s20;s5s9;s22;s24;s23;s23;s27;s28;s26;s26;s1s29s30;s25;s31;s32;s2s35s36;s12;s13;s14;s14;s15;s16;s16;s17;s11;s22;s22;s25;s27;s28;s29;s30;s31;s32;s34;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0969729 0.0553448 0.0381162</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="136">-18.77796 -18.77768 -18.76284 -18.75637 -14.07399 -14.05587 -10.05651 -10.04502 -10.04419 -10.02365 -10.01208 -9.98961 -9.98553 -9.97922 -9.97838 -9.97567 -9.97097 -9.93932 -9.93849 -9.93251 -9.93247 -9.93241 -9.93123 -9.93118 -9.93038 -9.92941 -9.92861 -9.92750 -9.92545 -9.91167 -9.91152 -9.89296 -9.20118 -9.19994 -7.02641 -7.02518 -7.01329 -7.01235 -7.01204 -7.01109 -1.04961 -1.04643 -1.01835 -0.99798 -0.99444 -0.96589 -0.96318 -0.90425 -0.85655 -0.84650 -0.84577 -0.79461 -0.79412 -0.76935 -0.75399 -0.73589 -0.71360 -0.70831 -0.70793 -0.70363 -0.69853 -0.66395 -0.64687 -0.61983 -0.61742 -0.60646 -0.58281 -0.58111 -0.57916 -0.56519 -0.55543 -0.53697 -0.53247 -0.52242 -0.51891 -0.51133 -0.50929 -0.49683 -0.48284 -0.46933 -0.45789 -0.45367 -0.45261 -0.44564 -0.44324 -0.43783 -0.43586 -0.43119 -0.42631 -0.41889 -0.41792 -0.41587 -0.41409 -0.41167 -0.40563 -0.40253 -0.39889 -0.39749 -0.39660 -0.39060 -0.38663 -0.38346 -0.37382 -0.37191 -0.37132 -0.36511 -0.35986 -0.35673 -0.35094 -0.34914 -0.33557 -0.33373 -0.33068 -0.32618 -0.32227 -0.31318 -0.31007 -0.30958 -0.30891 -0.30678 -0.28429 -0.28256 -0.27873 -0.27588 -0.26204 -0.25720 -0.25560 -0.25455 -0.25339 -0.25287 -0.24395 -0.23812 -0.23658 -0.23482 -0.22626 -0.21406</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="289">-0.09748 -0.09636 -0.08351 -0.06080 -0.06030 -0.03845 -0.02535 -0.00779 -0.00603 0.00729 0.01211 0.01551 0.03354 0.04702 0.05210 0.06102 0.06806 0.07719 0.08189 0.08668 0.08744 0.09451 0.09754 0.10074 0.10347 0.10854 0.10945 0.11548 0.11782 0.11871 0.12180 0.13196 0.13331 0.13812 0.14092 0.14534 0.14916 0.15115 0.15344 0.15942 0.16241 0.16383 0.16786 0.17060 0.17855 0.18088 0.18393 0.18821 0.19477 0.19898 0.20141 0.20498 0.20866 0.21377 0.21647 0.22304 0.23110 0.23257 0.24363 0.24459 0.24894 0.24945 0.25767 0.26043 0.26335 0.26518 0.26932 0.27199 0.27692 0.28107 0.28333 0.28597 0.29403 0.29518 0.29653 0.30038 0.30492 0.30629 0.30890 0.31538 0.31613 0.32160 0.32780 0.32876 0.33140 0.33385 0.33843 0.33915 0.34275 0.34714 0.34945 0.35128 0.35749 0.35993 0.36363 0.36493 0.36960 0.37306 0.37738 0.37983 0.38091 0.38431 0.38658 0.39070 0.39458 0.40105 0.40203 0.40361 0.40746 0.40912 0.41679 0.42303 0.42548 0.42854 0.43666 0.43769 0.44486 0.44812 0.45356 0.45527 0.46636 0.46808 0.47346 0.47931 0.48707 0.49992 0.50280 0.50745 0.50953 0.51045 0.52016 0.52678 0.53027 0.53823 0.54480 0.55090 0.55632 0.56629 0.56977 0.58273 0.59833 0.60770 0.61158 0.61576 0.61760 0.62256 0.62580 0.62851 0.64049 0.64124 0.64809 0.66258 0.66783 0.67319 0.67589 0.68006 0.68644 0.69165 0.70250 0.71030 0.71891 0.73027 0.73363 0.74334 0.75549 0.75906 0.77385 0.78639 0.78792 0.79525 0.80287 0.80655 0.81442 0.81849 0.82769 0.83067 0.85437 0.85722 0.86423 0.86932 0.88054 0.88307 0.88925 0.89771 0.90381 0.92274 0.92625 0.93095 0.94734 0.95291 0.95827 0.96298 0.97234 0.97552 0.97779 0.98604 0.99118 1.00877 1.01124 1.02293 1.03138 1.04437 1.05289 1.05776 1.08931 1.09494 1.10149 1.10419 1.10984 1.12313 1.13761 1.13833 1.14063 1.15195 1.15713 1.17976 1.18652 1.19488 1.19510 1.20135 1.22194 1.26520 1.27406 1.28467 1.29668 1.30277 1.31660 1.35237 1.36504 1.38260 1.38450 1.41865 1.43417 1.49552 1.51507 1.52523 1.56618 1.68902 1.69579 1.71644 1.76166 1.80163 1.83857 1.84821 5.85770 5.85909 5.89162 5.89322 5.89370 5.89541 8.84239 8.84655 22.25078 22.26095 22.31646 22.39702 22.43001 22.43375 22.46221 22.46806 22.52791 22.55121 22.55495 22.55671 22.56883 22.58038 22.59041 22.60826 22.64401 22.65295 22.66161 22.66756 22.70031 22.70127 22.70415 22.72413 22.78052 22.78661 31.45682 31.48883 41.50956 41.52160 41.54243 41.54873 41.55298 41.55862 41.57324 217.75797 217.76242</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="430">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</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.6107 0.3064 -2.7927</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2385</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-250.5606 -226.4885 -232.6310</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.8652 -15.5065 3.5305</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-14.0006 10.0716 3.9290 2.8652 -15.5065 3.5305</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-95.0581 59.6590 -115.6348 34.0902 11.2946 -80.6030 40.0160 14.1250 -51.4659 12.0322</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-22411.5578 -3881.2238 -10878.8788 1504.9369 -2358.3387 1015.6494 2257.6226 -1159.5543 2353.2139 -3966.4336 -5355.0623 -2365.0383 691.7499 -277.5832 250.9865</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="-6.907937"
                                 y3="2.837309"
                                 z3="-3.489735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.401496"
                                 y3="-0.767808"
                                 z3="6.201376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.957868"
                                 y3="-1.830067"
                                 z3="-0.83469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.797401"
                                 y3="0.30328"
                                 z3="-1.880245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.824634"
                                 y3="-2.119265"
                                 z3="0.059473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.39148"
                                 y3="-1.486384"
                                 z3="3.027452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.112841"
                                 y3="2.457409"
                                 z3="-2.460981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.872359"
                                 y3="-0.243389"
                                 z3="2.571825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.059157"
                                 y3="-1.882907"
                                 z3="-0.581009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="3.13511"
                                 y3="-0.718737"
                                 z3="0.917807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="4.625615"
                                 y3="-0.850332"
                                 z3="2.73786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.618237"
                                 y3="-0.032441"
                                 z3="-1.62014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.800961"
                                 y3="-1.57166"
                                 z3="-1.715913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.088046"
                                 y3="0.345984"
                                 z3="-0.190628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.803372"
                                 y3="-0.926966"
                                 z3="0.342891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.420911"
                                 y3="-2.418579"
                                 z3="-1.337013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.184821"
                                 y3="-0.248342"
                                 z3="0.124012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.318447"
                                 y3="-1.05601"
                                 z3="2.284348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.461346"
                                 y3="-0.05384"
                                 z3="0.593499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.039379"
                                 y3="1.621938"
                                 z3="-2.322149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.749836"
                                 y3="-0.366683"
                                 z3="2.002149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.59827"
                                 y3="0.476702"
                                 z3="-0.264824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.479489"
                                 y3="1.869181"
                                 z3="-2.592117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.181796"
                                 y3="-1.882214"
                                 z3="0.31838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.423007"
                                 y3="0.224888"
                                 z3="-1.74796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.431468"
                                 y3="-1.628801"
                                 z3="1.764022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.844476"
                                 y3="3.151661"
                                 z3="-3.082564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.477795"
                                 y3="0.882153"
                                 z3="-2.375133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.191353"
                                 y3="3.453185"
                                 z3="-3.359766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.829609"
                                 y3="1.176512"
                                 z3="-2.649379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.75256"
                                 y3="-1.281047"
                                 z3="2.153073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-1.408598"
                                 y3="-1.718379"
                                 z3="2.746411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-5.164386"
                                 y3="2.455976"
                                 z3="-3.1375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="6.381868"
                                 y3="1.188591"
                                 z3="-2.702153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-4.054813"
                                 y3="-1.017459"
                                 z3="3.502705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-1.700246"
                                 y3="-1.456172"
                                 z3="4.100632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-3.019225"
                                 y3="-1.108074"
                                 z3="4.456794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.236845"
                                 y3="0.478161"
                                 z3="-2.377405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.116772"
                                 y3="-1.884339"
                                 z3="-2.726837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.216239"
                                 y3="0.581641"
                                 z3="0.441394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.753272"
                                 y3="1.223392"
                                 z3="-0.20575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.210954"
                                 y3="-1.432093"
                                 z3="1.116839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.269918"
                                 y3="-2.224517"
                                 z3="-2.014937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.143887"
                                 y3="-3.486445"
                                 z3="-1.360035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.928755"
                                 y3="-0.059346"
                                 z3="-0.921582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.793356"
                                 y3="-1.080515"
                                 z3="3.72275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.532121"
                                 y3="0.002202"
                                 z3="0.097949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.726751"
                                 y3="1.561038"
                                 z3="-0.077519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.3426"
                                 y3="-0.832486"
                                 z3="-2.045377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.06149"
                                 y3="3.900087"
                                 z3="-3.240898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.210088"
                                 y3="-0.104206"
                                 z3="-1.985753">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.481633"
                                 y3="4.436899"
                                 z3="-3.738346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.60564"
                                 y3="0.424085"
                                 z3="-2.484514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.530784"
                                 y3="-1.220478"
                                 z3="1.385784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.390005"
                                 y3="-2.00132"
                                 z3="2.469684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.458537"
                                 y3="2.253277"
                                 z3="-2.447798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="6.282107"
                                 y3="0.94093"
                                 z3="-3.764898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-5.068878"
                                 y3="-0.747594"
                                 z3="3.809623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-0.914759"
                                 y3="-1.522488"
                                 z3="4.858114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a46" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a34" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a32 a55" order="S"/>
                           <bond atomRefs2="a34 a56" order="S"/>
                           <bond atomRefs2="a34 a57" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a35 a58" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a59" order="S"/>
                        </bondArray>
                        <formula concise="C26H22Cl2N2O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">523.1933999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H22Cl2N2O7/c1-2-3-17-13-30(26(34)29-23(17)31)22-12-20(37-25(33)16-6-10-19(28)11-7-16)21(36-22)14-35-24(32)15-4-8-18(27)9-5-15/h2,4-11,13,20-22,29H,1,3,12,14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,25,22,31,32,27,28,35,36,29,30,14,17,16,26,23,19,37,33,12,13,15,21,24,20,18,2,1,11,10,8,9,7,6,5,3,4/E:(4,5)(6,7)(8,9)(10,11)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,23.3,24.3,25.3,26.3,31.1,32.1,33.1,34.1/rA:59ClClOOOO1O1O1O1NNCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s4;s3s12;s12;s3s10s14;s5s13;s10;s6s10s11;s17;s4s7;s8s11s19;s19;s20;s5s9;s22;s24;s23;s23;s27;s28;s26;s26;s1s29s30;s25;s31;s32;s2s35s36;s12;s13;s14;s14;s15;s16;s16;s17;s11;s22;s22;s25;s27;s28;s29;s30;s31;s32;s34;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0954976 0.0530665 0.0377522</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= 375 376 377 377 378 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="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= 37675 NPrTT= 192112 LenC2= 27764 LenP2D= 80708.</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= 430 RedAO= T EigKep= 7.61D-04 NBF= 430</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430</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= 376 376 377 379 380 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">-2557.19709576748</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2556.85383140479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.343264362692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2557.62779312821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.773961723423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2557.74168282127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113889693058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2557.90563857800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.163955756729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2557.92279043013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017151852127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2557.92582761806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003037187930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2557.92631541165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000487793590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2557.92638352397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068112327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2557.92624955337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000133970606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2557.92626926217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019708802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2557.92625393178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000015330391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2557.92627315305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019221268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2557.92627377298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000619928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2557.92627378110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2557.92627378175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2557.92627378204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2557.92627378196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000080</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">-2557.92627378</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.549593552798e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.457760480408e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.186727092441e+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=      578528 IEndB=      578528 NGot=   402653184 MDV=   402276627</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402276627 LenY=   402091286</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">-6.33701310e-01 1.20529388e-01 -1.09874451e+00</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 8 8 8 8 8 8 8 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 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044427517 0.006736042 -0.006490241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005197784 -0.000235964 0.045010411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015034344 -0.008646273 -0.003284250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011178077 -0.011294146 0.003482151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011535746 0.000705953 0.006293216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048353529 -0.019217434 0.040174457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044519262 0.049283033 -0.025944293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.075248425 0.005845833 0.026786649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.055312842 0.010320475 -0.036498502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007020634 -0.002673130 0.006154167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009647196 0.001979472 -0.018293406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000813628 -0.001803991 -0.005181871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004368327 -0.006293417 -0.012473858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002411833 0.010741384 0.009793179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007999630 -0.007928630 0.017948356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002445133 -0.005063965 -0.012162842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023833877 -0.002432004 0.005084002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038402560 0.017407316 -0.032150546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016051462 0.002424419 0.006380951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038098490 -0.033773761 0.017240599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.071781486 -0.008214200 -0.010406043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013474627 0.008604587 0.004064641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007702611 0.005750272 -0.002559651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035978595 -0.008860474 0.035737746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002933330 -0.001047199 0.015887849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005839707 0.000172871 -0.008922981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006410421 0.006604607 -0.003395324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003954388 -0.014235485 0.007774034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001253862 0.007180133 -0.003878242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000945035 -0.007514517 0.004108064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008339610 0.001155980 -0.004793881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015273282 -0.001452101 -0.005166388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021038673 -0.002403481 0.002643457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003549517 0.001899800 -0.025401515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008548741 0.000232701 -0.001092355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010779639 -0.000129248 0.001649306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002290598 0.000064440 -0.021826504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002716642 -0.004162147 0.004610916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008652280 0.002813271 0.000833068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001732779 -0.003459196 -0.003614534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002553457 -0.003729316 -0.000462531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019401578 0.018590035 -0.010453207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003926798 -0.003436423 0.001329282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002863195 0.003179954 -0.005644685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001521496 -0.001314716 0.004708231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000540999 0.001538473 -0.006462711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008263537 -0.001156241 0.000738586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001458649 -0.003302378 -0.003160106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000456445 -0.005265982 -0.002036692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000730330 -0.000489349 0.000296828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003588908 0.004964151 -0.002900633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001497752 0.001444562 -0.000879366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001279354 -0.000463723 0.000171226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000409365 0.000144911 -0.000827486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011070000 -0.003118212 0.009510505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000241956 0.013115807 0.003347146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000637066 -0.010065137 -0.006918343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001655283 -0.000029416 0.001593642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000074401 0.000311175 -0.000069677</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.075248425</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016242038</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">-2557.97138895640</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2557.97141260150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023645107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2557.97141197206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000629449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2557.97141276775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000795691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2557.97141279820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2557.97141281435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2557.97141281509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2557.97141281519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2557.97141281526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</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">-2557.97141282</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.547747285479e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.444398462931e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.120881140272e+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=      578528 IEndB=      578528 NGot=   402653184 MDV=   402276627</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402276627 LenY=   402091286</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="430">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="430">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="430">-100.718321 -100.717847 -18.829099 -18.827761 -18.799955 -18.780570 -18.780487 -18.766406 -18.756345 -14.085028 -14.065804 -10.062939 -10.051622 -10.050038 -10.027056 -10.012764 -9.994199 -9.991111 -9.989333 -9.989322 -9.978223 -9.978059 -9.948985 -9.947846 -9.941436 -9.939759 -9.939422 -9.939253 -9.938815 -9.938423 -9.937427 -9.937284 -9.934889 -9.932348 -9.920535 -9.918979 -9.905664 -9.197330 -9.196851 -7.023066 -7.022610 -7.009525 -7.009042 -7.008870 -7.008368 -1.031163 -1.026900 -1.005264 -0.980869 -0.966025 -0.952063 -0.950604 -0.911470 -0.865646 -0.829232 -0.828946 -0.784325 -0.783710 -0.768719 -0.752524 -0.734507 -0.714420 -0.709467 -0.708767 -0.705492 -0.701217 -0.668521 -0.655297 -0.626851 -0.622952 -0.610739 -0.585891 -0.582435 -0.581125 -0.567389 -0.558694 -0.536739 -0.535792 -0.522698 -0.521856 -0.510791 -0.505384 -0.493010 -0.481782 -0.466036 -0.456538 -0.454302 -0.450034 -0.445834 -0.437538 -0.437259 -0.434375 -0.430732 -0.424843 -0.420570 -0.419264 -0.415822 -0.412908 -0.412498 -0.406852 -0.404751 -0.401270 -0.397106 -0.393643 -0.389989 -0.389545 -0.379494 -0.368457 -0.367716 -0.364502 -0.361799 -0.357825 -0.354338 -0.351646 -0.348146 -0.341463 -0.338485 -0.334579 -0.328480 -0.323054 -0.318143 -0.314574 -0.308136 -0.304117 -0.303848 -0.283677 -0.282329 -0.282024 -0.277796 -0.259409 -0.258058 -0.257282 -0.256997 -0.253527 -0.251562 -0.244807 -0.242742 -0.241460 -0.240265 -0.225472 -0.219439 -0.107405 -0.106207 -0.087960 -0.067598 -0.066312 -0.051672 -0.037287 -0.027329 -0.026815 -0.018423 -0.018044 0.003869 0.025107 0.036332 0.051857 0.055107 0.066848 0.068648 0.073281 0.080441 0.084226 0.086032 0.091680 0.094935 0.099734 0.099913 0.104597 0.110218 0.112512 0.116962 0.119487 0.127830 0.129642 0.133327 0.134032 0.137950 0.139164 0.141102 0.143641 0.146147 0.154615 0.155498 0.157043 0.164121 0.171290 0.177486 0.180633 0.184868 0.186324 0.191469 0.194994 0.195764 0.201845 0.207647 0.211921 0.218014 0.222624 0.227440 0.235512 0.240066 0.242857 0.244010 0.245175 0.248181 0.256914 0.258957 0.263564 0.270394 0.270744 0.273205 0.274774 0.280897 0.286158 0.288091 0.292282 0.293969 0.295677 0.298788 0.304651 0.307083 0.312628 0.314539 0.317557 0.318479 0.322084 0.325715 0.330505 0.335151 0.336315 0.338249 0.340908 0.345709 0.346401 0.352420 0.353315 0.355519 0.359319 0.363073 0.368401 0.370439 0.372701 0.374520 0.380679 0.383888 0.387708 0.389384 0.396002 0.396576 0.400819 0.404225 0.405496 0.408476 0.410438 0.414065 0.423098 0.427123 0.432420 0.434804 0.440117 0.444251 0.452750 0.460240 0.465412 0.472215 0.473801 0.479563 0.490716 0.496036 0.496995 0.499168 0.506769 0.510275 0.514888 0.521010 0.524775 0.535524 0.538791 0.551065 0.560384 0.563953 0.580778 0.581657 0.596674 0.597943 0.604292 0.609325 0.610130 0.617902 0.621426 0.627837 0.630161 0.642508 0.659309 0.672328 0.673401 0.676730 0.681619 0.687255 0.698012 0.710527 0.713821 0.716322 0.723586 0.730409 0.738872 0.749625 0.756419 0.779021 0.784873 0.786085 0.794064 0.800112 0.806621 0.813056 0.815181 0.829017 0.839308 0.843420 0.846622 0.862701 0.869529 0.872328 0.876030 0.887674 0.893588 0.901651 0.912416 0.922458 0.931610 0.936640 0.943683 0.953922 0.960524 0.966599 0.971983 0.978568 0.990662 0.998610 1.000344 1.015749 1.025346 1.032901 1.042415 1.054983 1.063693 1.074168 1.081021 1.086462 1.099242 1.103847 1.113776 1.122083 1.126961 1.136241 1.143508 1.155671 1.176068 1.185509 1.187594 1.195720 1.224379 1.241103 1.258566 1.275789 1.281769 1.289471 1.308737 1.331481 1.347869 1.368157 1.382487 1.390800 1.407619 1.478727 1.489933 1.507000 1.517215 1.693475 1.694644 1.707497 1.744271 1.804750 1.819634 1.823792 5.859718 5.860302 5.891977 5.892737 5.894526 5.895120 8.792472 8.793859 22.240455 22.250975 22.311869 22.392217 22.427099 22.430300 22.448661 22.450574 22.518397 22.542549 22.544176 22.545583 22.557250 22.561999 22.566070 22.600469 22.631003 22.638075 22.643939 22.648974 22.672773 22.680683 22.684566 22.716426 22.753642 22.759080 31.447010 31.482296 41.508559 41.518956 41.531672 41.533537 41.543558 41.549305 41.562578 217.693980 217.695687</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT29761S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Mar  6 14:01:32 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">Cl Cl O O O O O O O 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 C C C H H H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="430">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="430">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|36  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|37  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="430">0.74384 1.22401 0.97468 1.01027 1.08986 0.92811 1.78350 1.80243 1.80152 0.22873 0.22727 0.22783 0.67915 0.91992 0.90296 0.58980 0.94780 0.95679 0.74384 1.22401 0.97469 1.01025 1.09022 0.92784 1.80252 1.80149 1.78341 0.22721 0.22785 0.22873 0.92173 0.90247 0.67814 0.94645 0.95712 0.58699 1.13245 0.85925 0.94895 0.93452 1.13840 1.22819 1.02617 0.34949 0.41260 0.22053 1.13238 0.85926 0.94550 0.92183 1.07728 1.10092 1.24151 0.29583 0.28509 0.44568 1.13236 0.85931 0.94342 0.91376 1.08494 1.24888 1.09270 0.26555 0.45764 0.30349 1.13251 0.85920 0.97072 0.86185 1.13407 1.06859 1.18121 0.32431 0.37930 0.36442 1.13253 0.85915 0.97502 0.86098 1.16566 1.16035 1.05002 0.30997 0.34677 0.38795 1.13253 0.85916 0.97511 0.85958 1.07237 1.05745 1.24200 0.26471 0.38431 0.39397 1.13251 0.85916 0.97043 0.87075 1.16659 1.04313 1.17228 0.34811 0.39510 0.31915 1.15915 0.83103 0.82297 0.71255 0.98569 1.13410 0.98237 0.10697 0.37817 0.07534 1.15920 0.83104 0.83157 0.73236 0.97478 1.12712 1.01373 0.06166 0.42485 0.25123 1.17445 0.81400 0.74576 0.58312 0.71927 0.89685 0.92921 0.01962 0.05101 0.13796 1.17444 0.81394 0.74492 0.57827 0.79302 0.88212 0.87717 0.07209 0.04487 0.12566 1.17425 0.81415 0.72617 0.64339 0.93484 0.89319 0.85652 0.24304 0.15102 0.07856 1.17447 0.81388 0.74985 0.58596 0.82208 0.85527 0.84658 0.04305 0.09027 0.03358 1.17440 0.81408 0.74772 0.63064 0.93288 0.94408 0.71701 0.08005 0.16932 0.07078 1.17437 0.81398 0.76067 0.51037 0.88474 0.77610 0.93188 0.00499 0.18877 0.16443 1.17444 0.81436 0.79258 0.12559 0.86000 0.79796 0.84870 0.07117 0.14246 0.15914 1.17432 0.81402 0.74764 0.43130 0.90372 0.82658 0.88000 -0.10151 0.20057 -0.08846 1.17462 0.81382 0.80580 0.23381 0.92787 0.78181 0.73800 0.04875 0.11258 0.15893 1.17453 0.81395 0.78956 0.25979 0.82764 0.76117 0.90318 0.07758 0.16450 0.15071 1.17421 0.81420 0.72434 0.68923 0.89791 0.93091 0.87059 0.16005 0.20984 0.08221 1.17432 0.81390 0.75086 0.47794 0.88206 0.91594 0.82142 -0.08670 -0.17515 0.19509 1.17462 0.81383 0.80626 0.22922 0.78731 0.73388 0.92439 0.08331 0.15272 0.05720 1.17449 0.81411 0.76027 0.45452 0.74025 0.93501 0.89362 0.23733 0.06046 -0.02492 1.17432 0.81391 0.75184 0.46860 0.92254 0.81396 0.88129 -0.20541 0.21911 -0.08824 1.17441 0.81401 0.75671 0.55869 0.93587 0.91297 0.75353 0.10224 0.12183 0.19920 1.17441 0.81388 0.75719 0.58878 0.90570 0.94319 0.75284 0.01283 0.17770 0.20669 1.17437 0.81409 0.75311 0.52713 0.90432 0.92237 0.79326 -0.03996 0.14123 0.22288 1.17438 0.81407 0.75380 0.52294 0.93670 0.89818 0.78339 0.09678 0.03892 0.19603 1.17441 0.81400 0.75654 0.55989 0.92512 0.74398 0.93363 0.11652 0.20600 0.10265 1.17441 0.81392 0.75685 0.57617 0.94847 0.74507 0.90805 0.16115 0.21652 0.01625 1.17455 0.81396 0.75681 0.63536 0.76899 0.93557 0.81580 -0.03742 0.01896 0.21718 1.17446 0.81429 0.75561 0.59526 0.74411 0.92775 0.93454 0.28678 0.16847 0.18822 1.17438 0.81409 0.75354 0.52545 0.93258 0.78239 0.90440 0.13348 0.22507 -0.03695 1.17438 0.81407 0.75418 0.52763 0.90961 0.77334 0.93469 0.02541 0.20372 0.09717 1.17455 0.81396 0.75674 0.63553 0.94466 0.80765 0.76900 0.00190 0.23032 -0.03662 0.51290 0.20061 0.51500 0.23557 0.50787 0.22708 0.51205 0.20705 0.51191 0.20517 0.50281 0.24517 0.51106 0.24549 0.50917 0.20435 0.48109 0.15653 0.50285 0.24698 0.50810 0.25142 0.51410 0.25136 0.50940 0.21553 0.50538 0.17705 0.51064 0.22606 0.51021 0.22279 0.50958 0.21870 0.51002 0.20610 0.51219 0.26271 0.51253 0.26784 0.51055 0.22605 0.50907 0.21667</matrix>
                  </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 O O O O O O O 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 C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">-0.038461 -0.034972 -0.250543 -0.305288 -0.302053 -0.276190 -0.248390 -0.241170 -0.277201 -0.188356 -0.407537 -0.071246 -0.106502 -0.515133 -0.015005 -0.280965 -0.210297 0.213605 0.211830 0.204018 0.077378 -0.553482 0.230325 0.237254 -0.045139 0.248076 -0.329459 -0.333202 -0.212801 -0.215185 -0.332744 -0.316864 -0.099768 -0.589501 -0.208433 -0.214188 -0.097674 0.286488 0.249429 0.265050 0.280905 0.282919 0.252028 0.243452 0.286487 0.362379 0.250173 0.240479 0.234540 0.275077 0.317568 0.263306 0.267003 0.271728 0.283874 0.225102 0.219626 0.263398 0.274254</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">-5.06640503e-01 -2.30389506e-02 -1.35776842e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.2878 -0.0586 -3.4511</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6840</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-256.4675 -227.1798 -235.4446</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.8882 -17.2738 4.6952</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-16.7702 12.5175 4.2527 1.8882 -17.2738 4.6952</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-89.1993 52.8030 -130.6166 45.4753 4.5922 -91.7688 65.5901 4.7730 -55.3437 0.6709</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-23862.2777 -3713.3727 -10752.1721 1417.8630 -2156.4108 1022.5915 1893.1799 -861.7348 2019.0333 -4217.7199 -5716.7955 -2326.9138 681.2642 -210.7831 299.1109</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">-2557.9714128</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.264E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.709E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-12.46826,9.3064728,3.1617872,1.4038243,-12.8426823,3.4907929</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C26H22Cl2N2O7)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5066405 -0.023039 -1.3577684</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="-6.90793672"
                        y3="2.83730923"
                        z3="-3.48973531">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000008959 -0.000000381 0.000002468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000002332 -0.000002740 -0.000005680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000037717 -0.000089251 -0.000094341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000043868 0.000031357 0.000003476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000000323 -0.000038911 -0.000038473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000013388 -0.000011971 -0.000028923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000031969 0.000003816 0.000004432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000024351 -0.000024090 0.000012454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000012544 0.000016481 -0.000006366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000088716 -0.000038628 0.000002402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000010498 -0.000026795 0.000005728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000030439 0.000021158 0.000006050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000023775 0.000022187 0.000018953</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000054568 -0.000034954 -0.000021570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000070202 0.000122146 0.000107224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000015451 0.000011981 0.000045103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000050521 0.000021946 -0.000014328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000023029 0.000043580 0.000022148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000060213 -0.000022514 0.000019147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000060152 -0.000051435 -0.000015524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000014109 0.000047639 -0.000058735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000023983 0.000034263 -0.000021024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000037394 0.000006629 0.000006480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000010178 -0.000042189 0.000041668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001511 -0.000030306 -0.000015880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000006709 0.000034978 0.000036318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003915 -0.000006298 0.000010546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000018099 0.000020383 -0.000014733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002993 -0.000016216 0.000006369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002558 0.000026806 -0.000011569</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">0.000000527 -0.000000596 0.000003209</array>
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                  </atom>
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                        z3="6.20137618"/>
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                        z3="-1.8802445"/>
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                        id="a59"
                        x3="-0.9147594"
                        y3="-1.52248819"
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               <bondArray>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a46" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a34 a56" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a58" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a59" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">523.1933999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H22Cl2N2O7/c1-2-3-17-13-30(26(34)29-23(17)31)22-12-20(37-25(33)16-6-10-19(28)11-7-16)21(36-22)14-35-24(32)15-4-8-18(27)9-5-15/h2,4-11,13,20-22,29H,1,3,12,14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,25,22,31,32,27,28,35,36,29,30,14,17,16,26,23,19,37,33,12,13,15,21,24,20,18,2,1,11,10,8,9,7,6,5,3,4/E:(4,5)(6,7)(8,9)(10,11)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,23.3,24.3,25.3,26.3,31.1,32.1,33.1,34.1/rA:59ClClOOOO1O1O1O1NNCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s4;s3s12;s12;s3s10s14;s5s13;s10;s6s10s11;s17;s4s7;s8s11s19;s19;s20;s5s9;s22;s24;s23;s23;s27;s28;s26;s26;s1s29s30;s25;s31;s32;s2s35s36;s12;s13;s14;s14;s15;s16;s16;s17;s11;s22;s22;s25;s27;s28;s29;s30;s31;s32;s34;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000263612</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Mar-2018</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(C26H22Cl2N2O7)]</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>
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                        id="a1"
                        x3="-6.90794"
                        y3="2.83731"
                        z3="-3.48974"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.4015"
                        y3="-0.76781"
                        z3="6.20138"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.95787"
                        y3="-1.83007"
                        z3="-0.83469"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.7974"
                        y3="0.30328"
                        z3="-1.88025"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.82463"
                        y3="-2.11926"
                        z3="0.05947"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.39148"
                        y3="-1.48638"
                        z3="3.02745"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.11284"
                        y3="2.45741"
                        z3="-2.46098"/>
                  <atom elementType="O"
                        id="a8"
                        x3="6.87236"
                        y3="-0.24339"
                        z3="2.57183"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-3.05916"
                        y3="-1.88291"
                        z3="-0.58101"/>
                  <atom elementType="N"
                        id="a10"
                        x3="3.13511"
                        y3="-0.71874"
                        z3="0.91781"/>
                  <atom elementType="N"
                        id="a11"
                        x3="4.62561"
                        y3="-0.85033"
                        z3="2.73786"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.61824"
                        y3="-0.03244"
                        z3="-1.62014"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.80096"
                        y3="-1.57166"
                        z3="-1.71591"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.08805"
                        y3="0.34598"
                        z3="-0.19063"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.80337"
                        y3="-0.92697"
                        z3="0.34289"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.42091"
                        y3="-2.41858"
                        z3="-1.33701"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.18482"
                        y3="-0.24834"
                        z3="0.12401"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.31845"
                        y3="-1.05601"
                        z3="2.28435"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.46135"
                        y3="-0.05384"
                        z3="0.5935"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.03938"
                        y3="1.62194"
                        z3="-2.32215"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.74984"
                        y3="-0.36668"
                        z3="2.00215"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.59827"
                        y3="0.4767"
                        z3="-0.26482"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.47949"
                        y3="1.86918"
                        z3="-2.59212"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.1818"
                        y3="-1.88221"
                        z3="0.31838"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.42301"
                        y3="0.22489"
                        z3="-1.74796"/>
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                        id="a26"
                        x3="-2.43147"
                        y3="-1.6288"
                        z3="1.76402"/>
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                        id="a27"
                        x3="-2.84448"
                        y3="3.15166"
                        z3="-3.08256"/>
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                        id="a28"
                        x3="-3.4778"
                        y3="0.88215"
                        z3="-2.37513"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.19135"
                        y3="3.45319"
                        z3="-3.35977"/>
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                        id="a30"
                        x3="-4.82961"
                        y3="1.17651"
                        z3="-2.64938"/>
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                        id="a31"
                        x3="-3.75256"
                        y3="-1.28105"
                        z3="2.15307"/>
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                        id="a32"
                        x3="-1.4086"
                        y3="-1.71838"
                        z3="2.74641"/>
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                        id="a33"
                        x3="-5.16439"
                        y3="2.45598"
                        z3="-3.1375"/>
                  <atom elementType="C"
                        id="a34"
                        x3="6.38187"
                        y3="1.18859"
                        z3="-2.70215"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-4.05481"
                        y3="-1.01746"
                        z3="3.50271"/>
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                        id="a36"
                        x3="-1.70025"
                        y3="-1.45617"
                        z3="4.10063"/>
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                        id="a37"
                        x3="-3.01923"
                        y3="-1.10807"
                        z3="4.45679"/>
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                        id="a38"
                        x3="1.23685"
                        y3="0.47816"
                        z3="-2.3774"/>
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                        id="a39"
                        x3="1.11677"
                        y3="-1.88434"
                        z3="-2.72684"/>
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                        id="a40"
                        x3="0.21624"
                        y3="0.58164"
                        z3="0.44139"/>
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                        id="a41"
                        x3="1.75327"
                        y3="1.22339"
                        z3="-0.20575"/>
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                        id="a42"
                        x3="1.21095"
                        y3="-1.43209"
                        z3="1.11684"/>
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                        id="a43"
                        x3="-1.26992"
                        y3="-2.22452"
                        z3="-2.01494"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.14389"
                        y3="-3.48645"
                        z3="-1.36004"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.92876"
                        y3="-0.05935"
                        z3="-0.92158"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.79336"
                        y3="-1.08052"
                        z3="3.72275"/>
                  <atom elementType="H"
                        id="a47"
                        x3="7.53212"
                        y3="0.0022"
                        z3="0.09795"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.72675"
                        y3="1.56104"
                        z3="-0.07752"/>
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                        id="a49"
                        x3="6.3426"
                        y3="-0.83249"
                        z3="-2.04538"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.06149"
                        y3="3.90009"
                        z3="-3.2409"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.21009"
                        y3="-0.10421"
                        z3="-1.98575"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.48163"
                        y3="4.4369"
                        z3="-3.73835"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.60564"
                        y3="0.42409"
                        z3="-2.48451"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.53078"
                        y3="-1.22048"
                        z3="1.38578"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-0.39001"
                        y3="-2.00132"
                        z3="2.46968"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.45854"
                        y3="2.25328"
                        z3="-2.4478"/>
                  <atom elementType="H"
                        id="a57"
                        x3="6.28211"
                        y3="0.94093"
                        z3="-3.7649"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-5.06888"
                        y3="-0.74759"
                        z3="3.80962"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-0.91476"
                        y3="-1.52249"
                        z3="4.85811"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a46" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a34 a56" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a58" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a59" order="S"/>
               </bondArray>
               <formula concise="C26H22Cl2N2O7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">523.1933999999997</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/C26H22Cl2N2O7/c1-2-3-17-13-30(26(34)29-23(17)31)22-12-20(37-25(33)16-6-10-19(28)11-7-16)21(36-22)14-35-24(32)15-4-8-18(27)9-5-15/h2,4-11,13,20-22,29H,1,3,12,14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,25,22,31,32,27,28,35,36,29,30,14,17,16,26,23,19,37,33,12,13,15,21,24,20,18,2,1,11,10,8,9,7,6,5,3,4/E:(4,5)(6,7)(8,9)(10,11)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,23.3,24.3,25.3,26.3,31.1,32.1,33.1,34.1/rA:59ClClOOOO1O1O1O1NNCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s4;s3s12;s12;s3s10s14;s5s13;s10;s6s10s11;s17;s4s7;s8s11s19;s19;s20;s5s9;s22;s24;s23;s23;s27;s28;s26;s26;s1s29s30;s25;s31;s32;s2s35s36;s12;s13;s14;s14;s15;s16;s16;s17;s11;s22;s22;s25;s27;s28;s29;s30;s31;s32;s34;s34;s35;s36;/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-27282.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=000263612-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=3GB</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">000263612</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 16 16 16 16 16 16 16 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 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">3 3 0 0 0 0 0 0 0 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 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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">0.000179 0.000050 0.091681 0.022382</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">-2.653565e-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">4217.3847024251</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">430</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">1000</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">430</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">141</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">141</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">C26H22Cl2N2O7</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="-7.732427"
                                 y3="-2.477902"
                                 z3="-0.731374">
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                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.637444"
                                 y3="6.54215"
                                 z3="-1.567721">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.155647"
                                 y3="-0.75503"
                                 z3="1.855877">
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                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.08051"
                                 y3="-1.739567"
                                 z3="0.516536">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.274794"
                                 y3="0.890871"
                                 z3="1.953055">
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                           <atom elementType="O"
                                 id="a6"
                                 x3="3.358329"
                                 y3="2.437436"
                                 z3="-0.037267">
                              <property dictRef="g:atomicType">
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                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.912284"
                                 y3="-3.237235"
                                 z3="-1.265272">
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                           <atom elementType="O"
                                 id="a8"
                                 x3="7.356368"
                                 y3="0.374518"
                                 z3="-1.298602">
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                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.602346"
                                 y3="0.830471"
                                 z3="2.148066">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="3.482868"
                                 y3="0.07766"
                                 z3="0.056624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="5.33534"
                                 y3="1.347312"
                                 z3="-0.656011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.393571"
                                 y3="-1.761963"
                                 z3="0.621301">
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                           <atom elementType="C"
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                                 x3="0.807579"
                                 y3="-1.325633"
                                 z3="2.053072">
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                           <atom elementType="C"
                                 id="a14"
                                 x3="1.093715"
                                 y3="-0.756037"
                                 z3="-0.330194">
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                           </atom>
                           <atom elementType="C"
                                 id="a15"
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                                 y3="-0.00085"
                                 z3="0.569219">
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.141419"
                                 y3="-0.348346"
                                 z3="2.75885">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.23917"
                                 y3="-1.083198"
                                 z3="-0.126929">
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                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.014468"
                                 y3="1.369291"
                                 z3="-0.196142">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.535961"
                                 y3="-1.078639"
                                 z3="-0.580887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.631787"
                                 y3="-2.556643"
                                 z3="-0.493995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.173717"
                                 y3="0.213308"
                                 z3="-0.880106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.351861"
                                 y3="-2.342484"
                                 z3="-0.799503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.116641"
                                 y3="-2.503699"
                                 z3="-0.5123">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.562654"
                                 y3="1.395905"
                                 z3="1.72618">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.901787"
                                 y3="-3.521712"
                                 z3="0.03756">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.529485"
                                 y3="2.654705"
                                 z3="0.931977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.790663"
                                 y3="-3.317692"
                                 z3="-1.461836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.862521"
                                 y3="-1.678256"
                                 z3="0.371005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.196627"
                                 y3="-3.316203"
                                 z3="-1.533244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.271377"
                                 y3="-1.670163"
                                 z3="0.305296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-2.77289"
                                 y3="3.224855"
                                 z3="0.54929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-0.31659"
                                 y3="3.288551"
                                 z3="0.549223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-5.915346"
                                 y3="-2.48904"
                                 z3="-0.6445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="5.491427"
                                 y3="-4.716634"
                                 z3="-0.457078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-2.812952"
                                 y3="4.408524"
                                 z3="-0.212068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-0.345223"
                                 y3="4.47398"
                                 z3="-0.213446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-1.593841"
                                 y3="5.014182"
                                 z3="-0.583399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.736709"
                                 y3="-2.790057"
                                 z3="0.416072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.942942"
                                 y3="-2.193428"
                                 z3="2.72246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.354127"
                                 y3="-0.048233"
                                 z3="-0.738918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.582011"
                                 y3="-1.272312"
                                 z3="-1.171399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.797044"
                                 y3="1.03306"
                                 z3="0.76095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.13828"
                                 y3="-0.79651"
                                 z3="2.912048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.299719"
                                 y3="-0.047145"
                                 z3="3.724399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.732763"
                                 y3="-2.014953"
                                 z3="0.137535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.750525"
                                 y3="2.263923"
                                 z3="-0.852417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.408663"
                                 y3="-2.093421"
                                 z3="-0.575965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.333609"
                                 y3="-2.611973"
                                 z3="-1.873941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.937648"
                                 y3="-3.373008"
                                 z3="1.128231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.198738"
                                 y3="-3.94503"
                                 z3="-2.13589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.353969"
                                 y3="-1.037906"
                                 z3="1.097307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.724071"
                                 y3="-3.939935"
                                 z3="-2.259907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.854516"
                                 y3="-1.037391"
                                 z3="0.979906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-3.698752"
                                 y3="2.72775"
                                 z3="0.855395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="0.649678"
                                 y3="2.875115"
                                 z3="0.848492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="5.441333"
                                 y3="-4.905355"
                                 z3="-1.536896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="5.205072"
                                 y3="-5.543603"
                                 z3="0.202344">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-3.766068"
                                 y3="4.852452"
                                 z3="-0.511817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="0.586445"
                                 y3="4.962551"
                                 z3="-0.510867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a46" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a34" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a32 a55" order="S"/>
                           <bond atomRefs2="a34 a56" order="S"/>
                           <bond atomRefs2="a34 a57" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a35 a58" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a59" order="S"/>
                        </bondArray>
                        <formula concise="C26H22Cl2N2O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">523.1933999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H22Cl2N2O7/c1-2-3-17-13-30(26(34)29-23(17)31)22-12-20(37-25(33)16-6-10-19(28)11-7-16)21(36-22)14-35-24(32)15-4-8-18(27)9-5-15/h2,4-11,13,20-22,29H,1,3,12,14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,25,22,31,32,27,28,35,36,29,30,14,17,16,26,23,19,37,33,12,13,15,21,24,20,18,2,1,11,10,8,9,7,6,5,3,4/E:(4,5)(6,7)(8,9)(10,11)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,23.3,24.3,25.3,26.3,31.1,32.1,33.1,34.1/rA:59ClClOOOO1O1O1O1NNCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s4;s3s12;s12;s3s10s14;s5s13;s10;s6s10s11;s17;s4s7;s8s11s19;s19;s20;s5s9;s22;s24;s23;s23;s27;s28;s26;s26;s1s29s30;s25;s31;s32;s2s35s36;s12;s13;s14;s14;s15;s16;s16;s17;s11;s22;s22;s25;s27;s28;s29;s30;s31;s32;s34;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0954976 0.0530665 0.0377522</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= 37675 NPrTT= 192112 LenC2= 27764 LenP2D= 80708.</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= 430 RedAO= T EigKep= 7.61D-04 NBF= 430</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430</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= 374 374 375 376 376 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">-2557.25531722519</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2556.68125648594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.574060739248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2557.66454658591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.983290099970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2557.76510738308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100560797164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2557.94276525246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.177657869381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2557.96593607241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023170819950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2557.97077412382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004838051409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2557.97137961219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000605488374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2557.97148656783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106955640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2557.97150608749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019519664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2557.97141369182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000092395673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2557.97143202384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018332021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2557.97142051048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011513360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2557.97143412566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013615173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2557.97143467546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000549810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2557.97143468256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2557.97143468315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2557.97143468333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2557.97143468335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-2557.97143468</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.547747244689e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.444398443326e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.120881051458e+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=      579232 IEndB=      579232 NGot=   402653184 MDV=   402275923</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402275923 LenY=   402090582</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= 402652160 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= 600000000 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= 4.07D-14 1.00D-09 XBig12= 9.41D+02 1.15D+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= 4.07D-14 1.00D-09 XBig12= 4.08D+02 2.64D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 4.07D-14 1.00D-09 XBig12= 1.43D+00 1.50D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 4.07D-14 1.00D-09 XBig12= 1.52D-03 3.24D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">154 vectors produced by pass 4 Test12= 4.07D-14 1.00D-09 XBig12= 4.00D-07 2.95D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 5 Test12= 4.07D-14 1.00D-09 XBig12= 5.39D-11 4.93D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 4.07D-14 1.00D-09 XBig12= 1.17D-14 1.37D-08.</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 889 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 349.87 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">457.353 -2.871 364.358 -12.614 -19.297 227.911</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">834.557 -5.659 633.234 -60.797 -27.088 439.277</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">PT22887.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Mar  6 15:37:24 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="141">-100.71832 -100.71785 -18.82911 -18.82777 -18.79998 -18.78057 -18.78049 -18.76641 -18.75634 -14.08503 -14.06581 -10.06294 -10.05164 -10.05004 -10.02705 -10.01277 -9.99420 -9.99111 -9.98933 -9.98932 -9.97821 -9.97807 -9.94897 -9.94784 -9.94143 -9.93975 -9.93941 -9.93925 -9.93880 -9.93841 -9.93742 -9.93727 -9.93488 -9.93235 -9.92053 -9.91898 -9.90566 -9.19733 -9.19685 -7.02306 -7.02261 -7.00953 -7.00904 -7.00887 -7.00837 -1.03117 -1.02690 -1.00527 -0.98087 -0.96602 -0.95207 -0.95061 -0.91147 -0.86564 -0.82923 -0.82894 -0.78432 -0.78371 -0.76872 -0.75253 -0.73451 -0.71442 -0.70946 -0.70876 -0.70549 -0.70122 -0.66852 -0.65529 -0.62685 -0.62295 -0.61074 -0.58589 -0.58243 -0.58112 -0.56739 -0.55869 -0.53674 -0.53579 -0.52270 -0.52186 -0.51079 -0.50539 -0.49301 -0.48178 -0.46604 -0.45654 -0.45430 -0.45003 -0.44583 -0.43754 -0.43726 -0.43438 -0.43073 -0.42485 -0.42057 -0.41926 -0.41582 -0.41291 -0.41250 -0.40685 -0.40475 -0.40127 -0.39711 -0.39365 -0.38999 -0.38954 -0.37949 -0.36845 -0.36771 -0.36450 -0.36180 -0.35782 -0.35434 -0.35164 -0.34814 -0.34146 -0.33848 -0.33458 -0.32848 -0.32305 -0.31815 -0.31457 -0.30814 -0.30411 -0.30384 -0.28368 -0.28233 -0.28203 -0.27780 -0.25942 -0.25806 -0.25727 -0.25700 -0.25353 -0.25156 -0.24481 -0.24275 -0.24146 -0.24027 -0.22547 -0.21944</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="289">-0.10740 -0.10621 -0.08795 -0.06759 -0.06631 -0.05167 -0.03728 -0.02732 -0.02681 -0.01843 -0.01804 0.00384 0.02509 0.03633 0.05185 0.05509 0.06685 0.06864 0.07327 0.08042 0.08423 0.08604 0.09169 0.09492 0.09974 0.09991 0.10458 0.11022 0.11251 0.11695 0.11949 0.12781 0.12965 0.13331 0.13403 0.13795 0.13916 0.14109 0.14364 0.14614 0.15459 0.15549 0.15704 0.16412 0.17129 0.17749 0.18063 0.18485 0.18633 0.19143 0.19501 0.19576 0.20185 0.20765 0.21194 0.21801 0.22263 0.22746 0.23552 0.24005 0.24286 0.24404 0.24518 0.24818 0.25694 0.25901 0.26357 0.27043 0.27073 0.27322 0.27480 0.28089 0.28612 0.28809 0.29228 0.29397 0.29570 0.29879 0.30466 0.30708 0.31262 0.31454 0.31758 0.31849 0.32209 0.32574 0.33051 0.33517 0.33633 0.33825 0.34093 0.34572 0.34642 0.35243 0.35330 0.35553 0.35930 0.36306 0.36842 0.37045 0.37268 0.37454 0.38066 0.38389 0.38773 0.38939 0.39601 0.39659 0.40080 0.40420 0.40547 0.40850 0.41043 0.41407 0.42309 0.42712 0.43243 0.43482 0.44011 0.44425 0.45272 0.46020 0.46543 0.47221 0.47380 0.47955 0.49070 0.49605 0.49698 0.49915 0.50676 0.51026 0.51487 0.52098 0.52480 0.53553 0.53879 0.55104 0.56040 0.56392 0.58076 0.58161 0.59667 0.59794 0.60431 0.60931 0.61011 0.61792 0.62141 0.62782 0.63016 0.64248 0.65929 0.67233 0.67336 0.67674 0.68161 0.68724 0.69795 0.71054 0.71381 0.71632 0.72355 0.73040 0.73886 0.74961 0.75642 0.77900 0.78486 0.78603 0.79404 0.80007 0.80661 0.81305 0.81516 0.82901 0.83931 0.84339 0.84660 0.86270 0.86952 0.87233 0.87605 0.88766 0.89358 0.90163 0.91243 0.92247 0.93161 0.93664 0.94371 0.95392 0.96052 0.96660 0.97198 0.97858 0.99064 0.99863 1.00034 1.01576 1.02535 1.03292 1.04244 1.05500 1.06368 1.07416 1.08099 1.08647 1.09927 1.10381 1.11381 1.12209 1.12696 1.13623 1.14350 1.15568 1.17607 1.18552 1.18761 1.19572 1.22439 1.24110 1.25857 1.27581 1.28179 1.28949 1.30876 1.33148 1.34787 1.36820 1.38249 1.39081 1.40762 1.47872 1.48992 1.50700 1.51721 1.69346 1.69464 1.70748 1.74428 1.80472 1.81961 1.82376 5.85973 5.86029 5.89199 5.89271 5.89454 5.89512 8.79248 8.79386 22.24046 22.25098 22.31187 22.39222 22.42710 22.43030 22.44866 22.45057 22.51839 22.54256 22.54418 22.54559 22.55725 22.56200 22.56608 22.60047 22.63100 22.63808 22.64394 22.64897 22.67278 22.68070 22.68458 22.71643 22.75365 22.75909 31.44701 31.48230 41.50855 41.51895 41.53166 41.53352 41.54355 41.54930 41.56257 217.69398 217.69569</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 O O O O O O O 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 C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="59">-0.038490 -0.034934 -0.250400 -0.305187 -0.301856 -0.276163 -0.248361 -0.241167 -0.277021 -0.188566 -0.407619 -0.071456 -0.106418 -0.514928 -0.015202 -0.281457 -0.210207 0.213785 0.211866 0.203936 0.077442 -0.553541 0.230425 0.236830 -0.045086 0.248246 -0.329541 -0.333151 -0.212798 -0.215213 -0.333077 -0.316595 -0.099775 -0.589460 -0.208366 -0.214186 -0.097758 0.286554 0.249471 0.265057 0.280879 0.282889 0.252130 0.243619 0.286473 0.362375 0.250162 0.240474 0.234521 0.275085 0.317549 0.263310 0.267023 0.271829 0.283726 0.225083 0.219637 0.263369 0.274232</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">Cl Cl O O O O O O O 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 C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.038490 -0.034934 -0.250400 -0.305187 -0.301856 -0.276163 -0.248361 -0.241167 -0.277021 -0.188566 -0.045243 0.215098 0.143053 0.031008 0.267687 0.214293 0.076267 0.213785 0.211866 0.203936 0.077442 -0.062905 0.230425 0.236830 0.189435 0.248246 -0.054456 -0.015602 0.050512 0.051810 -0.061248 -0.032869 -0.099775 -0.144740 0.055003 0.060045 -0.097758</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">-7.79716602e-01 -1.06394815e+00 6.00775277e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.57353290e+02 -2.87138894e+00 3.64358031e+02 -1.26143665e+01 -1.92966198e+01 2.27911245e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.2238 -3.5541 -1.0183 -0.0012 -0.0010 0.0007 8.8137 11.0463 13.5218</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>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="171">7.4317 10.9671 13.4992 20.7703 22.8727 35.3594 41.6104 46.6911 53.6404 56.4672 65.8405 73.6827 75.8366 87.6534 94.1985 98.7531 104.2674 139.5139 147.3123 157.2837 174.6273 179.4099 195.4717 210.0895 249.3193 251.5996 261.1269 267.4160 270.8187 280.6641 298.6936 300.1881 306.2839 326.9732 358.5619 387.0444 390.4534 404.6738 409.8052 411.3590 413.0912 438.3563 470.1681 475.4568 480.2905 487.0336 489.0234 500.8926 508.8634 544.5032 561.8992 596.4773 621.6976 622.0612 634.0798 650.9658 668.5621 670.9343 684.6185 695.7588 699.2736 716.7682 736.6472 739.5082 744.1788 750.6274 761.2284 779.9266 784.0083 801.6720 826.3598 841.2890 844.4498 852.1931 856.2563 860.9895 866.3786 885.6301 890.1337 923.1996 930.2007 935.5890 956.3900 966.4800 979.8063 983.9584 986.6495 990.7042 995.0254 996.1804 1004.2990 1014.9901 1022.1174 1034.0568 1048.5581 1051.5258 1071.3276 1071.4509 1075.5629 1111.0544 1113.0100 1114.2084 1124.3305 1127.7661 1144.3810 1170.7041 1179.8060 1187.0036 1206.1687 1222.2885 1222.9592 1234.7255 1244.5334 1245.2366 1266.6845 1280.6590 1286.0877 1290.7465 1295.3480 1297.4691 1301.5218 1306.6608 1329.9284 1338.6265 1355.1758 1366.3654 1368.3863 1374.5181 1377.1194 1382.5393 1397.9908 1399.2962 1427.2216 1432.9901 1448.7931 1457.6483 1464.0159 1471.9873 1474.0332 1573.2404 1574.6792 1596.2624 1597.0303 1616.0057 1617.8008 1623.3789 1633.8017 1656.6533 1664.8129 2978.6407 3024.5078 3027.9102 3039.6523 3044.9009 3058.8828 3081.3924 3095.1138 3101.1836 3105.0274 3122.1108 3157.0374 3157.6148 3162.0196 3169.2852 3170.1718 3176.8614 3178.5569 3180.0085 3188.4085 3197.8464 3524.2293</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="171">6.3891 10.6247 7.1771 9.9927 7.9784 5.0078 4.8792 5.2716 3.8984 6.8317 4.7068 5.9801 5.9663 8.0382 8.8867 3.8886 10.5020 4.1437 6.6822 4.9851 7.3080 6.7255 4.5175 8.8062 8.2547 5.9091 6.1045 6.4323 7.4805 7.5732 6.4758 7.2123 6.7813 4.1117 3.7736 3.9057 3.5216 4.2957 2.9168 2.9554 4.1266 4.5718 3.7985 3.5547 3.9936 3.4886 3.3733 7.6942 6.8254 4.5462 6.5296 4.7452 7.1564 7.1603 3.0253 3.0802 4.9152 4.9031 7.2269 6.8933 2.5096 4.9870 3.5537 3.9150 4.0729 8.1473 4.7962 5.3304 2.3785 4.9081 3.6024 1.2451 1.3021 1.6038 1.4895 3.6891 2.6967 5.3711 1.6502 1.4960 3.0589 2.3311 1.4010 2.9743 1.3694 1.3577 1.4438 3.8240 3.0355 3.6595 1.4162 1.1808 3.3019 3.2578 3.5367 4.6615 2.9478 2.8763 3.8622 2.0981 1.5555 1.3655 2.0507 2.6879 2.6030 1.3922 1.1520 1.1345 2.3435 1.2506 1.5711 2.3584 1.4735 3.0580 1.9028 1.2644 1.3520 1.2556 1.4541 1.2583 1.4867 1.5772 1.5404 2.4182 1.2816 1.7227 1.4210 4.8784 5.6753 1.8984 4.3335 3.8126 1.2527 2.1452 1.0897 1.1013 1.0915 2.3976 2.3718 8.1098 8.0389 6.2713 6.1646 6.1879 10.4182 11.2823 9.6585 4.9495 5.9542 1.0599 1.0988 1.0588 1.0605 1.0842 1.0871 1.0717 1.0816 1.1074 1.1017 1.0878 1.0891 1.0890 1.0900 1.0932 1.0894 1.0967 1.0969 1.0980 1.0972 1.1145 1.0770</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="171">0.0002 0.0008 0.0008 0.0025 0.0025 0.0037 0.0050 0.0068 0.0066 0.0128 0.0120 0.0191 0.0202 0.0364 0.0465 0.0223 0.0673 0.0475 0.0854 0.0727 0.1313 0.1275 0.1017 0.2290 0.3023 0.2204 0.2452 0.2710 0.3232 0.3515 0.3404 0.3829 0.3748 0.2590 0.2858 0.3447 0.3163 0.4145 0.2886 0.2947 0.4149 0.5176 0.4947 0.4735 0.5428 0.4876 0.4753 1.1374 1.0413 0.7941 1.2147 0.9947 1.6297 1.6325 0.7166 0.7690 1.2944 1.3004 1.9957 1.9661 0.7230 1.5096 1.1362 1.2615 1.3289 2.7047 1.6375 1.9104 0.8614 1.8585 1.4494 0.5192 0.5471 0.6862 0.6434 1.6113 1.1926 2.4821 0.7704 0.7512 1.5594 1.2022 0.7550 1.6369 0.7746 0.7745 0.8281 2.2113 1.7707 2.1397 0.8416 0.7168 2.0324 2.0524 2.2910 3.0368 1.9934 1.9455 2.6324 1.5260 1.1353 0.9988 1.5274 2.0142 2.0085 1.1242 0.9448 0.9418 2.0087 1.1008 1.3844 2.1184 1.3447 2.7938 1.7988 1.2218 1.3176 1.2325 1.4375 1.2481 1.4838 1.5865 1.6053 2.5530 1.3868 1.8949 1.5677 5.4304 6.3414 2.1380 4.9899 4.3984 1.5035 2.5954 1.3477 1.3787 1.3783 3.0607 3.0363 11.8264 11.7444 9.4149 9.2637 9.5209 16.0655 17.5181 15.1900 8.0034 9.7231 5.5404 5.9223 5.7192 5.7730 5.9223 5.9933 5.9955 6.1047 6.2751 6.2581 6.2471 6.3956 6.3975 6.4212 6.4696 6.4507 6.5213 6.5296 6.5418 6.5716 6.7151 7.8809</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="171">0.6308 0.0657 0.6269 0.1156 0.5843 0.9108 0.0619 0.3443 0.3671 1.3182 0.3238 0.6372 0.0295 1.1705 1.7798 0.5804 3.3261 2.6867 3.3563 0.4077 6.1533 0.3880 2.9687 1.7298 3.2647 5.6220 10.9042 1.8437 4.1247 19.0620 2.0471 5.8937 3.9257 15.2872 5.0659 4.1215 2.6768 12.4020 0.0432 0.7285 15.2106 4.2034 22.2577 3.1450 15.4998 3.1506 2.2010 28.0451 18.0320 28.2258 3.7267 12.6555 0.4985 1.4676 15.8671 15.3803 25.6160 21.6807 8.8867 11.5628 8.5132 3.8550 10.7043 29.8084 22.8397 15.3542 5.0300 15.5993 99.6432 2.9756 6.2130 1.1052 5.8009 53.1631 45.1646 6.1975 12.2229 59.8184 9.8630 8.3796 27.5336 1.8749 106.5773 8.8061 1.5137 0.4869 3.4913 76.3552 67.9889 103.8118 23.7062 21.5739 60.5316 108.2326 130.6522 409.7278 47.4206 48.1538 195.7650 7.3018 6.7915 5.8736 23.2841 17.1219 12.0698 21.5801 28.5990 17.4749 16.4343 4.4119 21.0120 144.8038 107.4039 510.1443 188.2388 3.2823 6.3523 0.9941 8.1697 3.0918 12.4360 30.5981 20.5018 95.7174 1.7838 55.6040 21.4811 8.6457 5.4697 5.9894 25.5805 28.0055 10.0119 87.6527 27.4448 9.4319 12.9889 36.0665 40.6515 18.4461 13.8258 147.3067 164.2289 258.7253 107.4941 273.4549 292.9706 194.7053 518.9831 11.3204 5.6094 16.7905 6.4597 12.1593 28.4898 16.3483 4.8282 8.0840 9.5066 4.2572 0.0545 0.0940 22.0726 0.8280 0.5506 2.1453 1.9839 13.4372 1.4794 21.9788 62.3915</array>
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</module>
