<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000129066</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-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="8.1891"
                        y3="-3.7238"
                        z3="-0.8020"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-8.1875"
                        y3="-3.7257"
                        z3="0.8003"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.4455"
                        y3="2.2671"
                        z3="-0.0111"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.4456"
                        y3="2.2672"
                        z3="0.0106"/>
                  <atom elementType="C" id="a5" x3="0.6856" y3="3.4725" z3="0.3420"/>
                  <atom elementType="C" id="a6" x3="0.6857" y3="1.0608" z3="0.3395"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.6859"
                        y3="3.4729"
                        z3="-0.3421"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.6862"
                        y3="1.0617"
                        z3="-0.3434"/>
                  <atom elementType="C" id="a9" x3="2.7520" y3="2.2665" z3="0.6442"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.7528"
                        y3="2.2678"
                        z3="-0.6428"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.5752"
                        y3="1.0639"
                        z3="0.1854"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.5754"
                        y3="1.0643"
                        z3="-0.1851"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.9565"
                        y3="1.0576"
                        z3="0.8454"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.9576"
                        y3="1.0591"
                        z3="-0.8430"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.7671"
                        y3="-0.1437"
                        z3="0.4310"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.7675"
                        y3="-0.1430"
                        z3="-0.4297"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.6867"
                        y3="-1.3105"
                        z3="1.1764"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.6881"
                        y3="-1.3085"
                        z3="-1.1774"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.5819"
                        y3="-0.0627"
                        z3="-0.6887"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.5806"
                        y3="-0.0642"
                        z3="0.6913"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.4380"
                        y3="-2.4216"
                        z3="0.7936"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.4388"
                        y3="-2.4203"
                        z3="-0.7954"/>
                  <atom elementType="C"
                        id="a23"
                        x3="7.3330"
                        y3="-1.1738"
                        z3="-1.0716"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.3312"
                        y3="-1.1760"
                        z3="1.0733"/>
                  <atom elementType="C"
                        id="a25"
                        x3="7.2612"
                        y3="-2.3533"
                        z3="-0.3305"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-7.2603"
                        y3="-2.3542"
                        z3="0.3299"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.2328"
                        y3="4.3653"
                        z3="0.0155"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.5552"
                        y3="3.5488"
                        z3="1.4301"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.5612"
                        y3="0.9738"
                        z3="1.4274"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.1789"
                        y3="0.1513"
                        z3="-0.0144"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.2329"
                        y3="4.3654"
                        z3="-0.0149"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.5556"
                        y3="3.5498"
                        z3="-1.4302"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.5618"
                        y3="0.9775"
                        z3="-1.4316"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.1792"
                        y3="0.1513"
                        z3="0.0082"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.2959"
                        y3="3.1813"
                        z3="0.3769"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.6481"
                        y3="2.2577"
                        z3="1.7371"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.2964"
                        y3="3.1821"
                        z3="-0.3731"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.6506"
                        y3="2.2608"
                        z3="-1.7358"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.0975"
                        y3="0.1173"
                        z3="0.4564"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.6810"
                        y3="1.0731"
                        z3="-0.9072"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.0981"
                        y3="0.1181"
                        z3="-0.4584"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.6797"
                        y3="1.0716"
                        z3="0.9076"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.8537"
                        y3="1.0696"
                        z3="1.9383"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.5014"
                        y3="1.9752"
                        z3="0.5879"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.8564"
                        y3="1.0731"
                        z3="-1.9361"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.5021"
                        y3="1.9761"
                        z3="-0.5832"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.0473"
                        y3="-1.3741"
                        z3="2.0523"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.0500"
                        y3="-1.3704"
                        z3="-2.0543"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.6432"
                        y3="0.8508"
                        z3="-1.2732"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.6413"
                        y3="0.8484"
                        z3="1.2776"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.3719"
                        y3="-3.3342"
                        z3="1.3805"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.3734"
                        y3="-3.3318"
                        z3="-1.3840"/>
                  <atom elementType="H"
                        id="a53"
                        x3="7.9699"
                        y3="-1.1061"
                        z3="-1.9499"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-7.9668"
                        y3="-1.1100"
                        z3="1.9526"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
               </bondArray>
               <formula concise="C 22 H 28 Cl 2 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">363.15479999999974</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/C22H28Cl2N2/c23-21-9-5-19(6-10-21)3-1-13-25-15-17-26(18-16-25)14-2-4-20-7-11-22(24)12-8-20/h5-12H,1-4,13-18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,14,17,19,18,20,21,23,22,24,9,10,5,6,7,8,15,16,25,26,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3/rA:54ClClNNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16;s15;s16;s17;s18;s19;s20;s1s21s23;s2s22s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;s21;s22;s23;s24;/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-12529.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=000129066.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000129066</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">35 35 14 14 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">3 3 2 2 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">25 26 5 6 9 7 8 10 7 27 28 8 29 30 31 32 33 34 11 35 36 12 37 38 13 39 40 14 41 42 15 43 44 16 45 46 17 19 18 20 21 47 22 48 23 49 24 50 25 51 26 52 25 53 26 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.7209 1.721 1.468 1.4681 1.4616 1.4681 1.4681 1.4614 1.5326 1.0969 1.0985 1.5325 1.0985 1.0935 1.0967 1.0986 1.0985 1.0934 1.5279 1.0973 1.0979 1.5279 1.0974 1.0978 1.5309 1.0944 1.0977 1.5308 1.0944 1.0977 1.5073 1.0978 1.0978 1.5072 1.0979 1.0977 1.3869 1.3872 1.387 1.3871 1.3948 1.0863 1.3948 1.0863 1.3947 1.0862 1.3948 1.0864 1.395 1.087 1.3948 1.087 1.3948 1.087 1.3949 1.087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="102">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">5 5 6 7 7 8 3 3 3 7 7 27 3 3 3 8 8 29 4 4 4 5 5 31 4 4 4 6 6 33 3 3 3 11 11 35 4 4 4 12 12 37 9 9 9 13 13 39 10 10 10 14 14 41 11 11 11 15 15 43 12 12 12 16 16 45 13 13 17 14 14 18 15 15 21 16 16 22 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 1 1 21 2 2 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">6 9 9 8 10 10 7 27 28 27 28 28 8 29 30 29 30 30 5 31 32 31 32 32 6 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 13 39 40 39 40 40 14 41 42 41 42 42 15 43 44 43 44 44 16 45 46 45 46 46 17 19 19 18 20 20 21 47 47 22 48 48 23 49 49 24 50 50 25 51 51 26 52 52 25 53 53 26 54 54 21 23 23 22 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="102">110.4467 110.8053 110.8058 110.4125 110.801 110.807 110.8585 109.7859 110.8986 108.261 109.6255 107.3088 110.8796 111.1156 111.8825 109.8721 105.0728 107.8053 110.8315 109.7898 110.9053 108.2619 109.6321 107.3189 110.8613 111.1239 111.8972 109.8776 105.0618 107.8056 110.3221 109.4812 111.2057 108.4198 110.097 107.2223 110.3229 109.4849 111.2156 108.4184 110.0809 107.2254 111.0952 111.7942 110.1335 106.471 110.0093 107.2045 111.1032 111.8008 110.1275 106.4704 110.0019 107.2037 111.7149 110.1613 110.0771 109.4375 109.5568 105.7151 111.7179 110.1596 110.0806 109.4339 109.5622 105.7077 119.4438 119.4244 121.1318 119.446 119.425 121.129 119.4354 121.1131 119.4514 119.4292 121.1107 119.46 119.433 121.1052 119.4618 119.4403 121.1059 119.4536 120.0008 119.1981 120.8011 120.0101 119.1905 120.7994 120.004 119.1912 120.8047 119.9971 119.198 120.8049 119.9984 120.0066 119.995 120.0029 120.0028 119.9943</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="150">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="150">6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 7 8 8 8 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 3 3 3 35 35 35 36 36 36 4 4 4 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 10 10 10 41 41 41 42 42 42 11 11 43 43 44 44 12 12 45 45 46 46 13 13 19 19 13 13 17 17 14 14 20 20 14 14 18 18 15 15 47 47 16 16 48 48 15 15 49 49 16 16 50 50 17 17 51 51 18 18 52 52 19 19 53 53 20 20 54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="150">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="150">5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="150">7 27 28 7 27 28 8 29 30 8 29 30 11 35 36 11 35 36 5 31 32 5 31 32 6 33 34 6 33 34 12 37 38 12 37 38 4 31 32 4 31 32 4 31 32 4 33 34 4 33 34 4 33 34 13 39 40 13 39 40 13 39 40 14 41 42 14 41 42 14 41 42 15 43 44 15 43 44 15 43 44 16 45 46 16 45 46 16 45 46 17 19 17 19 17 19 18 20 18 20 18 20 21 47 21 47 23 49 23 49 22 48 22 48 24 50 24 50 25 51 25 51 26 52 26 52 25 53 25 53 26 54 26 54 1 23 1 23 2 24 2 24 1 21 1 21 2 22 2 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="150">-56.7018 -176.2683 65.3191 -179.8762 60.5572 -57.8553 56.657 -65.8436 173.6024 179.8312 57.3306 -63.2234 -175.6273 -56.3903 61.9119 61.4058 -179.3572 -61.055 -56.8099 -176.3631 65.2054 -179.9591 60.4877 -57.9438 56.7702 -65.7304 173.6994 179.9159 57.4153 -63.1549 -175.6656 -56.4276 61.8867 61.4133 -179.3486 -61.0344 57.0274 177.4928 -65.7292 177.5039 -62.0307 54.7473 -65.7344 54.7311 171.509 -56.9361 66.2859 -177.9909 66.2841 -170.4939 -54.7707 -177.9898 -54.7678 60.9554 179.1362 -62.0777 56.9922 59.2565 178.0426 -62.8875 -57.7542 61.0319 -179.8982 179.1323 -62.0727 56.9964 59.2485 178.0436 -62.8874 -57.7561 61.039 -179.8919 178.4618 56.6049 -59.5881 56.5218 -65.335 178.472 -59.3221 178.821 62.628 178.4601 56.6068 -59.5784 56.5077 -65.3456 178.4692 -59.3311 178.8155 62.6303 -90.0701 89.9993 32.2027 -147.7279 147.6809 -32.2498 -90.0664 89.9981 32.204 -147.7315 147.6744 -32.2611 -179.931 0.1689 -0.0016 -179.9016 179.9409 -0.1797 0.0114 179.8908 -179.9346 0.1665 -0.0002 -179.8991 179.9382 -0.1639 0.0038 179.9017 -0.0058 -179.9878 179.8959 -0.0861 -0.0044 -179.9817 179.8962 -0.0811 -0.0138 179.9768 -179.8952 0.0954 -0.0028 179.9797 -179.9024 0.08 179.9503 0.0033 -0.0679 179.9851 179.9483 0.0054 -0.0747 179.9823 -179.9404 0.0066 0.069 -179.984 -179.9448 -0.0018 0.0731 -179.9839</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="150">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">318</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">324</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">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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= 24310 NPrTT= 119944 LenC2= 16866 LenP2D= 50405.</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= 332 RedAO= T EigKep= 7.62D-04 NBF= 332</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332</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 16 out of a maximum of 318</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="308">3.45389 3.45390 2.80681 2.80545 2.80261 2.80681 2.80543 2.80262 2.90247 2.09100 2.11672 2.90540 2.11775 2.08661 2.09100 2.11672 2.11775 2.08660 2.91455 2.09529 2.12330 2.91456 2.09528 2.12330 2.93748 2.09139 2.09121 2.93748 2.09139 2.09120 2.87438 2.09338 2.09418 2.87439 2.09339 2.09416 2.68025 2.68245 2.68027 2.68243 2.67188 2.07229 2.67186 2.07229 2.66960 2.07256 2.66962 2.07255 2.65923 2.06723 2.65924 2.06723 2.66108 2.06731 2.66107 2.06731 1.91497 1.94762 1.97826 1.91493 1.94771 1.97830 1.93040 1.89596 1.94548 1.90900 1.89621 1.88605 1.93329 1.93957 1.90737 1.89880 1.89733 1.88641 1.93036 1.89598 1.94548 1.90901 1.89624 1.88604 1.93327 1.93959 1.90740 1.89881 1.89729 1.88642 1.98088 1.87054 1.94896 1.89387 1.90379 1.86093 1.98080 1.87056 1.94899 1.89390 1.90379 1.86094 1.94794 1.93550 1.89866 1.89428 1.91918 1.86660 1.94802 1.93545 1.89867 1.89424 1.91918 1.86658 1.96185 1.90032 1.89517 1.91861 1.92081 1.86430 1.96176 1.90029 1.89524 1.91863 1.92083 1.86431 2.11351 2.10673 2.06246 2.11344 2.10679 2.06247 2.11950 2.08656 2.07713 2.11949 2.08656 2.07713 2.11895 2.08719 2.07704 2.11895 2.08716 2.07707 2.06971 2.11075 2.10272 2.06971 2.11077 2.10270 2.07036 2.11104 2.10178 2.07035 2.11103 2.10179 2.07911 2.07869 2.12538 2.07910 2.07869 2.12539 -1.00776 -3.10310 1.10387 3.06788 0.97254 -1.10367 1.00122 -1.11169 3.09117 -3.09187 1.07840 -1.00193 -2.94385 -0.85327 1.17868 1.16683 -3.02577 -0.99382 -1.00791 -3.10323 1.10374 3.06764 0.97232 -1.10390 1.00138 -1.11154 3.09128 -3.09160 1.07867 -1.00169 -2.94376 -0.85317 1.17881 1.16687 -3.02572 -0.99374 1.02076 3.10826 -1.11986 3.10826 -1.08742 0.96764 -1.11987 0.96763 3.02269 -1.00813 1.12872 -3.10409 1.12871 -3.01762 -0.96724 -3.10409 -0.96723 1.08314 2.99063 -1.17820 0.86997 0.91337 3.02773 -1.20729 -1.10750 1.00687 3.05503 2.99092 -1.17792 0.87020 0.91367 3.02801 -1.20705 -1.10722 1.00712 3.05524 3.10620 0.97605 -1.04765 0.96803 -1.16212 3.09737 -1.06826 3.08477 1.06108 3.10589 0.97580 -1.04794 0.96776 -1.16234 3.09711 -1.06849 3.08460 1.06086 -1.70327 1.40427 0.41647 -2.75917 2.46520 -0.71044 -1.70109 1.40628 0.41857 -2.75725 2.46734 -0.70847 3.10509 -0.03958 -0.00329 3.13523 -3.10605 0.03961 0.00246 -3.13506 3.10495 -0.03973 -0.00327 3.13524 -3.10591 0.03972 0.00244 -3.13511 0.00107 3.13842 -3.13746 -0.00011 0.00107 3.13842 -3.13745 -0.00010 0.00055 -3.13723 3.13810 0.00032 0.00056 -3.13722 3.13813 0.00036 3.13924 0.00210 0.00187 -3.13527 3.13921 0.00209 0.00184 -3.13528 -3.14004 -0.00290 -0.00224 3.13490 -3.14001 -0.00289 -0.00221 3.13491</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">0.000023 0.000005 0.161439 0.045353</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 NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.609377e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">25 26 5 6 9 7 8 10 7 27 28 8 29 30 31 32 33 34 11 35 36 12 37 38 13 39 40 14 41 42 15 43 44 16 45 46 17 19 18 20 21 47 22 48 23 49 24 50 25 51 26 52 25 53 26 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.8278 1.8278 1.4853 1.4845 1.4832 1.4853 1.4845 1.4832 1.5359 1.1065 1.1202 1.5376 1.1207 1.1042 1.1065 1.1202 1.1207 1.1041 1.5423 1.1088 1.1237 1.5423 1.1088 1.1237 1.5545 1.1067 1.1066 1.5545 1.1067 1.1066 1.521 1.1079 1.1081 1.521 1.1079 1.1081 1.4185 1.4193 1.4185 1.4193 1.4137 1.0966 1.4137 1.0966 1.4129 1.0967 1.4129 1.0967 1.4073 1.0939 1.4073 1.0939 1.408 1.0939 1.408 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="102">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">5 5 6 7 7 8 3 3 3 7 7 27 3 3 3 8 8 29 4 4 4 5 5 31 4 4 4 6 6 33 3 3 3 11 11 35 4 4 4 12 12 37 9 9 9 13 13 39 10 10 10 14 14 41 11 11 11 15 15 43 12 12 12 16 16 45 13 13 17 14 14 18 15 15 21 16 16 22 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 1 1 21 2 2 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">6 9 9 8 10 10 7 27 28 27 28 28 8 29 30 29 30 30 5 31 32 31 32 32 6 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 13 39 40 39 40 40 14 41 42 41 42 42 15 43 44 43 44 44 16 45 46 45 46 46 17 19 19 18 20 20 21 47 47 22 48 48 23 49 49 24 50 50 25 51 51 26 52 52 25 53 53 26 54 54 21 23 23 22 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="102">109.7125 111.465 113.3523 109.7105 111.4706 113.3531 110.6347 108.6285 111.435 109.3852 108.6533 108.0499 110.7709 111.1401 109.2798 108.7934 108.6963 108.0879 110.6323 108.6292 111.4352 109.3853 108.6553 108.0495 110.7703 111.1405 109.2812 108.7934 108.6948 108.0882 113.582 107.1616 111.6241 108.5504 109.0035 106.6291 113.5776 107.1629 111.6254 108.5516 109.004 106.6296 111.5336 110.8623 108.874 108.5202 109.9781 106.9684 111.5388 110.8601 108.8742 108.5183 109.978 106.9669 112.4351 108.7988 108.6328 109.908 110.0784 106.8153 112.4303 108.7978 108.6362 109.9092 110.0792 106.816 120.9988 120.8068 118.1659 120.9961 120.8093 118.1659 121.4422 119.5575 119.0 121.442 119.5579 118.9998 121.4083 119.5777 119.0136 121.4084 119.5768 119.0144 118.5882 120.9481 120.4631 118.5885 120.9488 120.4622 118.6239 120.9449 120.4308 118.6236 120.9447 120.4313 119.1206 119.1076 121.7713 119.1202 119.1079 121.7713</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="149">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="149">6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 7 8 8 8 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 3 3 3 35 35 35 36 36 36 4 4 4 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 10 10 10 41 41 41 42 42 42 11 11 43 43 44 44 12 12 45 45 46 46 13 13 19 19 13 13 17 17 14 14 20 20 14 14 18 18 15 15 47 47 16 16 48 48 15 15 49 49 16 16 50 50 17 17 51 51 18 18 52 52 19 19 53 53 20 20 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="149">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="149">5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="149">7 27 28 7 27 28 8 29 30 8 29 30 11 35 36 11 35 36 5 31 32 5 31 32 6 33 34 6 33 34 12 37 38 12 37 38 4 31 32 4 31 32 4 31 32 4 33 34 4 33 34 4 33 34 13 39 40 13 39 40 13 39 40 14 41 42 14 41 42 14 41 42 15 43 44 15 43 44 15 43 44 16 45 46 16 45 46 16 45 46 17 19 17 19 17 19 18 20 18 20 18 20 21 47 21 47 23 49 23 49 22 48 22 48 24 50 24 50 25 51 25 51 26 52 26 52 25 53 25 53 26 54 26 54 1 23 1 23 2 24 2 24 1 21 1 21 2 22 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="149">-57.6887 -177.7692 63.309 175.9179 55.8374 -63.0844 57.366 -63.7029 177.0935 -177.3177 61.6134 -57.5901 -169.6085 -49.7336 66.6645 66.0208 -174.1043 -57.7062 -57.6958 -177.7754 63.3028 175.9073 55.8276 -63.0941 57.3741 -63.6947 177.1003 -177.3032 61.628 -57.577 -169.5946 -49.7201 66.68 66.0324 -174.0931 -57.693 58.416 178.0419 -64.2176 178.0424 -62.3317 55.4088 -64.2177 55.4082 173.1487 -57.8053 64.6412 -177.8824 64.6411 -172.9124 -55.436 -177.882 -55.4355 62.0409 171.114 -67.8342 49.5759 52.0306 173.0824 -69.5075 -63.7437 57.308 174.7181 171.1422 -67.8064 49.6007 52.0592 173.1106 -69.4823 -63.7167 57.3346 174.7418 176.952 54.9668 -60.9629 54.5445 -67.4407 176.6296 -62.1524 175.8624 59.9327 176.9489 54.9659 -60.9659 54.5422 -67.4408 176.6274 -62.1518 175.8652 59.9334 -95.5749 82.4485 25.7788 -156.1978 143.1631 -38.8134 -95.4815 82.5343 25.8685 -156.1157 143.2549 -38.7293 177.9117 -2.3027 -0.1626 179.623 -177.9596 2.2737 0.1186 -179.6482 177.9054 -2.3094 -0.1615 179.6236 -177.9535 2.279 0.1172 -179.6504 0.0546 179.7919 -179.7322 0.0052 0.0545 179.7922 -179.7318 0.0058 0.0317 -179.7385 179.7997 0.0295 0.0324 -179.7381 179.8012 0.0307 179.8276 0.1038 0.089 -179.6349 179.8268 0.1031 0.0878 -179.6359 -179.87 -0.1461 -0.0986 179.6254 -179.8694 -0.1457 -0.0977</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="149">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="8.1891"
                                 y3="-3.7238"
                                 z3="-0.8020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-8.1875"
                                 y3="-3.7257"
                                 z3="0.8003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.4455"
                                 y3="2.2671"
                                 z3="-0.0111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.4456"
                                 y3="2.2672"
                                 z3="0.0106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="0.6856" y3="3.4725" z3="0.3420">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="0.6857" y3="1.0608" z3="0.3395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.6859"
                                 y3="3.4729"
                                 z3="-0.3421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.6862"
                                 y3="1.0617"
                                 z3="-0.3434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.7520" y3="2.2665" z3="0.6442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.7528"
                                 y3="2.2678"
                                 z3="-0.6428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.5752"
                                 y3="1.0639"
                                 z3="0.1854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.5754"
                                 y3="1.0643"
                                 z3="-0.1851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.9565"
                                 y3="1.0576"
                                 z3="0.8454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.9576"
                                 y3="1.0591"
                                 z3="-0.8430">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.7671"
                                 y3="-0.1437"
                                 z3="0.4310">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.7675"
                                 y3="-0.1430"
                                 z3="-0.4297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.6867"
                                 y3="-1.3105"
                                 z3="1.1764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.6881"
                                 y3="-1.3085"
                                 z3="-1.1774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.5819"
                                 y3="-0.0627"
                                 z3="-0.6887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.5806"
                                 y3="-0.0642"
                                 z3="0.6913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.4380"
                                 y3="-2.4216"
                                 z3="0.7936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.4388"
                                 y3="-2.4203"
                                 z3="-0.7954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="7.3330"
                                 y3="-1.1738"
                                 z3="-1.0716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.3312"
                                 y3="-1.1760"
                                 z3="1.0733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="7.2612"
                                 y3="-2.3533"
                                 z3="-0.3305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.2603"
                                 y3="-2.3542"
                                 z3="0.3299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.2328"
                                 y3="4.3653"
                                 z3="0.0155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.5552"
                                 y3="3.5488"
                                 z3="1.4301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.5612"
                                 y3="0.9738"
                                 z3="1.4274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.1789"
                                 y3="0.1513"
                                 z3="-0.0144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.2329"
                                 y3="4.3654"
                                 z3="-0.0149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.5556"
                                 y3="3.5498"
                                 z3="-1.4302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.5618"
                                 y3="0.9775"
                                 z3="-1.4316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.1792"
                                 y3="0.1513"
                                 z3="0.0082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.2959"
                                 y3="3.1813"
                                 z3="0.3769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.6481"
                                 y3="2.2577"
                                 z3="1.7371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.2964"
                                 y3="3.1821"
                                 z3="-0.3731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.6506"
                                 y3="2.2608"
                                 z3="-1.7358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.0975"
                                 y3="0.1173"
                                 z3="0.4564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.6810"
                                 y3="1.0731"
                                 z3="-0.9072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.0981"
                                 y3="0.1181"
                                 z3="-0.4584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.6797"
                                 y3="1.0716"
                                 z3="0.9076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.8537"
                                 y3="1.0696"
                                 z3="1.9383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.5014"
                                 y3="1.9752"
                                 z3="0.5879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.8564"
                                 y3="1.0731"
                                 z3="-1.9361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.5021"
                                 y3="1.9761"
                                 z3="-0.5832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.0473"
                                 y3="-1.3741"
                                 z3="2.0523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.0500"
                                 y3="-1.3704"
                                 z3="-2.0543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.6432"
                                 y3="0.8508"
                                 z3="-1.2732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.6413"
                                 y3="0.8484"
                                 z3="1.2776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.3719"
                                 y3="-3.3342"
                                 z3="1.3805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.3734"
                                 y3="-3.3318"
                                 z3="-1.3840">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="7.9699"
                                 y3="-1.1061"
                                 z3="-1.9499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.9668"
                                 y3="-1.1100"
                                 z3="1.9526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a44" order="S"/>
                           <bond atomRefs2="a13 a43" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a45" order="S"/>
                           <bond atomRefs2="a14 a46" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 28 Cl 2 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">363.15479999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H28Cl2N2/c23-21-9-5-19(6-10-21)3-1-13-25-15-17-26(18-16-25)14-2-4-20-7-11-22(24)12-8-20/h5-12H,1-4,13-18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,14,17,19,18,20,21,23,22,24,9,10,5,6,7,8,15,16,25,26,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3/rA:54ClClNNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16;s15;s16;s17;s18;s19;s20;s1s21s23;s2s22s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2231754 0.0395363 0.0345743</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="228">-0.04406 -0.04405 -0.03558 -0.03553 0.02651 0.02664 0.07636 0.08138 0.08480 0.08529 0.08966 0.09179 0.09560 0.10018 0.10070 0.11239 0.11553 0.12662 0.12688 0.13101 0.13390 0.13577 0.13852 0.14297 0.14650 0.14777 0.15348 0.15769 0.16070 0.16153 0.16606 0.16704 0.17171 0.17688 0.18183 0.18400 0.18563 0.18875 0.18957 0.19330 0.20273 0.20390 0.20557 0.20677 0.21827 0.21957 0.22671 0.22736 0.23471 0.24117 0.24273 0.24864 0.24958 0.26019 0.26154 0.28086 0.28346 0.28615 0.28800 0.29704 0.30301 0.30339 0.30611 0.30819 0.30856 0.32350 0.32409 0.32931 0.33142 0.33493 0.33676 0.34061 0.34806 0.35315 0.35840 0.35909 0.36431 0.36436 0.36705 0.36862 0.37409 0.37485 0.38515 0.39158 0.39657 0.39675 0.39996 0.40097 0.41265 0.41765 0.41942 0.42168 0.42914 0.43018 0.43551 0.44112 0.45795 0.45880 0.47227 0.47409 0.47749 0.47997 0.48998 0.49734 0.50613 0.51148 0.51662 0.51716 0.52295 0.52469 0.53558 0.55230 0.55477 0.56891 0.58895 0.59453 0.60473 0.64053 0.64540 0.65074 0.65294 0.65546 0.66199 0.66851 0.69049 0.69424 0.70906 0.71286 0.71791 0.71932 0.72866 0.73439 0.74644 0.75084 0.78343 0.80080 0.80555 0.82185 0.83596 0.85223 0.86200 0.87621 0.87713 0.90333 0.90411 0.91403 0.93343 0.93871 0.94568 0.94619 0.97058 0.97098 0.97630 0.98007 1.01221 1.01457 1.02643 1.02780 1.03344 1.04503 1.05116 1.05574 1.05928 1.06189 1.07063 1.09109 1.09283 1.11763 1.11972 1.13837 1.15594 1.16400 1.16571 1.18633 1.18814 1.20330 1.20395 1.20572 1.20678 1.25373 1.26050 1.28736 1.29418 1.33086 1.35302 1.38971 1.39572 1.42672 1.43672 1.47888 1.48300 1.55963 1.58041 1.63302 5.87472 5.87472 5.90629 5.90629 5.90798 5.90800 8.86023 8.86039 22.31543 22.32182 22.49908 22.51303 22.53358 22.56226 22.57210 22.57210 22.58091 22.59067 22.62839 22.63912 22.64701 22.67257 22.67772 22.69380 22.69646 22.70104 22.70391 22.70467 22.80217 22.80252 31.55891 31.56828 217.77644 217.77663</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                                 x3="-1.456128"
                                 y3="2.019771"
                                 z3="-0.088519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.656598"
                                 y3="3.232633"
                                 z3="0.39953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.659489"
                                 y3="0.804126"
                                 z3="0.394361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.656876"
                                 y3="3.233284"
                                 z3="-0.39649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.660006"
                                 y3="0.804813"
                                 z3="-0.394952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.771434"
                                 y3="2.047033"
                                 z3="0.773975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.771959"
                                 y3="2.04839"
                                 z3="-0.772318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.739722"
                                 y3="0.946871"
                                 z3="0.293738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.740235"
                                 y3="0.947731"
                                 z3="-0.293186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.168001"
                                 y3="1.151561"
                                 z3="0.872225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.168519"
                                 y3="1.152774"
                                 z3="-0.871527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.121868"
                                 y3="0.036689"
                                 z3="0.471456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.122152"
                                 y3="0.037324"
                                 z3="-0.4718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.355156"
                                 y3="-1.068732"
                                 z3="1.329212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.353672"
                                 y3="-1.068294"
                                 z3="-1.329792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.771212"
                                 y3="0.054223"
                                 z3="-0.790441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.772908"
                                 y3="0.05441"
                                 z3="0.789367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="7.205927"
                                 y3="-2.131414"
                                 z3="0.947833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-7.204098"
                                 y3="-2.131576"
                                 z3="-0.949338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="7.626501"
                                 y3="-0.995849"
                                 z3="-1.193052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.627899"
                                 y3="-0.996271"
                                 z3="1.191047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="7.828584"
                                 y3="-2.076269"
                                 z3="-0.313021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.828216"
                                 y3="-2.07685"
                                 z3="0.310815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.250714"
                                 y3="4.125943"
                                 z3="0.128567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.413911"
                                 y3="3.295278"
                                 z3="1.491286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.425718"
                                 y3="0.737699"
                                 z3="1.488397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.239882"
                                 y3="-0.091987"
                                 z3="0.112799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.250894"
                                 y3="4.126266"
                                 z3="-0.124233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.414219"
                                 y3="3.297473"
                                 z3="-1.488164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.426241"
                                 y3="0.740082"
                                 z3="-1.48909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.240462"
                                 y3="-0.091694"
                                 z3="-0.114788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.228504"
                                 y3="3.035271"
                                 z3="0.564469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.659594"
                                 y3="1.974495"
                                 z3="1.889767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.228847"
                                 y3="3.036422"
                                 z3="-0.561464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.660405"
                                 y3="1.977222"
                                 z3="-1.888227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.378648"
                                 y3="-0.054961"
                                 z3="0.595055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.774517"
                                 y3="0.958455"
                                 z3="-0.812294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.379057"
                                 y3="-0.053784"
                                 z3="-0.595433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.775076"
                                 y3="0.958236"
                                 z3="0.812853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.100718"
                                 y3="1.211726"
                                 z3="1.976405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.555585"
                                 y3="2.128409"
                                 z3="0.520995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.10119"
                                 y3="1.213967"
                                 z3="-1.97565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.556307"
                                 y3="2.129216"
                                 z3="-0.51941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.869956"
                                 y3="-1.102639"
                                 z3="2.31209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.86735"
                                 y3="-1.101878"
                                 z3="-2.312126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.611863"
                                 y3="0.900522"
                                 z3="-1.469534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.614899"
                                 y3="0.900832"
                                 z3="1.468618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="7.382776"
                                 y3="-2.978397"
                                 z3="1.617125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.379585"
                                 y3="-2.978713"
                                 z3="-1.618791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="8.126512"
                                 y3="-0.972523"
                                 z3="-2.165758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-8.129008"
                                 y3="-0.97328"
                                 z3="2.163194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a44" order="S"/>
                           <bond atomRefs2="a13 a43" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a46" order="S"/>
                           <bond atomRefs2="a14 a45" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 28 Cl 2 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">363.15479999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H28Cl2N2/c23-21-9-5-19(6-10-21)3-1-13-25-15-17-26(18-16-25)14-2-4-20-7-11-22(24)12-8-20/h5-12H,1-4,13-18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,14,17,19,18,20,21,23,22,24,9,10,5,6,7,8,15,16,25,26,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3/rA:54ClClNNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16;s15;s16;s17;s18;s19;s20;s1s21s23;s2s22s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2551914 0.0341868 0.0311246</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= 284 284 284 284 284 MxSgAt= 54 MxSgA2= 54.</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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= 24310 NPrTT= 119944 LenC2= 16371 LenP2D= 49001.</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= 332 RedAO= T EigKep= 8.76D-04 NBF= 332</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332</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= 282 282 282 282 282 MxSgAt= 54 MxSgA2= 54.</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">-1882.70868728693</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1882.84483495398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.136147667050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.16776381434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.322928860351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.16816415566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000400341325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.21441944525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046255289590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.21504904736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000629602106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.21510987963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060832276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.21511746445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007584816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.21482283926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000294625192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.21482866119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005821932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.21482848345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000177735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.21482878931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000305859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.21482879924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.21482880031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.21482880050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.21482880045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1883.21482880</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.877347361603e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.982867323246e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.942670518804e+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=      353314 IEndB=      353314 NGot=   939524096 MDV=   939297979</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939297979 LenY=   939187314</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.02158060e-03 1.36349528e+00 2.67595552e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="54">17 17 7 7 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 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025610953 -0.037685109 -0.012868204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025550056 -0.037658916 0.012813698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001244060 0.001185191 -0.005872681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001158378 0.001208338 0.005821276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005964054 0.002061300 -0.010323232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010614819 -0.000120949 -0.015010418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006055840 0.001951708 0.010352257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010714514 -0.000160632 0.014984807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005265104 -0.006658491 -0.014207082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005420639 -0.006721595 0.014167410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007157525 0.002112849 0.006584583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007127140 0.002113881 -0.006555103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006367139 0.001936360 0.000762322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006338429 0.001885264 -0.000882658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015433384 0.029569366 0.011661395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015447155 0.029499797 -0.011702087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000951998 -0.012137901 0.003712421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000994377 -0.012050339 -0.003637794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007484268 -0.003061092 -0.009713715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007564972 -0.002983504 0.009853520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002806633 -0.012693602 0.009349429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002873090 -0.012681351 -0.009474616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008183964 0.002776100 -0.013480321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008101357 0.002705922 0.013415767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016706619 0.024517113 0.008621086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016587922 0.024570085 -0.008454842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005441168 0.003838814 -0.002357947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004129599 0.001018733 0.013137009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003449546 -0.000889691 0.013295020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007511038 -0.002501173 -0.001569912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005470537 0.003902465 0.002381836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004102101 0.001017842 -0.013117427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003428881 -0.000840962 -0.013257034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007542519 -0.002530457 0.001578151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001787219 0.006582833 -0.001913281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000095799 -0.000895656 0.015726217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001780975 0.006565144 0.001921845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000087747 -0.000851637 -0.015776994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004799934 -0.004874917 0.000714362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000879021 0.001105361 -0.005203550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004787824 -0.004836565 -0.000725944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000889855 0.001087847 0.005248224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003327617 0.000103705 0.006415174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002174129 0.006255150 -0.002636869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003315970 0.000110672 -0.006379277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002225729 0.006329911 0.002687233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003410557 0.000843598 0.005191507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003420850 0.000840586 -0.005225723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000050715 0.005810038 -0.002280539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000030620 0.005704033 0.002228670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001575407 -0.005959099 0.001466036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001578113 -0.005986124 -0.001495195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004265376 -0.002216261 -0.004190558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004280389 -0.002213981 0.004221748</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.037685109</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009523171</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.24018598149</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.24293603893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002750057436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.24292538284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010656087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.24294393047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018547626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.24279758138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000146349083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.24279983240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002251018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.24279957674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000255664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.24280164729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002070553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.24280172713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.24280172735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.24280172741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.24280172744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-1883.24280173</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.875536226945e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.864052458105e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.884334280991e+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=      353314 IEndB=      353314 NGot=   939524096 MDV=   939297979</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939297979 LenY=   939187314</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="332">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="332">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.875536226945D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10251.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jul  6 02:55:30 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="332">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="332">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S</array>
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="332">0.74381 1.22406 0.97424 1.01004 1.08630 0.92267 1.79698 1.79050 1.80166 0.22771 0.22783 0.22724 0.85100 0.77303 0.91159 0.83589 0.68131 0.92533 0.74381 1.22406 0.97424 1.01004 1.08630 0.92268 1.79698 1.79048 1.80167 0.22771 0.22784 0.22724 0.85108 0.77278 0.91171 0.83614 0.68101 0.92548 1.15938 0.83083 0.83334 0.74812 0.91292 0.90451 1.20858 0.05285 0.01487 0.37577 1.15938 0.83083 0.83339 0.74819 0.91284 0.90454 1.20862 0.05254 0.01497 0.37576 1.17428 0.81413 0.73223 0.61759 0.87805 0.85100 0.92679 0.09309 0.11885 0.18575 1.17426 0.81413 0.73050 0.62836 0.87730 0.86023 0.92458 0.07976 0.11752 0.18846 1.17428 0.81413 0.73224 0.61765 0.87806 0.85098 0.92682 0.09305 0.11875 0.18587 1.17426 0.81413 0.73049 0.62844 0.87734 0.86046 0.92438 0.07979 0.11746 0.18843 1.17429 0.81414 0.73448 0.60715 0.82684 0.92082 0.90672 0.04503 0.13970 0.19468 1.17429 0.81414 0.73448 0.60710 0.82677 0.92075 0.90698 0.04479 0.13967 0.19496 1.17426 0.81414 0.72706 0.61097 0.86371 0.89941 0.91609 0.07652 0.14487 0.18677 1.17426 0.81414 0.72706 0.61094 0.86368 0.89932 0.91623 0.07647 0.14479 0.18694 1.17421 0.81413 0.72045 0.68768 0.88442 0.89620 0.91795 0.11305 0.15874 0.20996 1.17421 0.81413 0.72046 0.68760 0.88443 0.89619 0.91804 0.11294 0.15858 0.21023 1.17435 0.81389 0.75859 0.35758 0.83233 0.90486 0.87262 0.03224 -0.17146 -0.11946 1.17435 0.81389 0.75859 0.35757 0.83213 0.90474 0.87295 0.03281 -0.17111 -0.12041 1.17434 0.81401 0.75234 0.52970 0.84253 0.90966 0.88917 0.22996 0.05299 0.22572 1.17434 0.81401 0.75235 0.52972 0.84229 0.90953 0.88950 0.22997 0.05315 0.22562 1.17434 0.81401 0.75266 0.53077 0.83658 0.92266 0.88156 0.15081 0.20180 0.15374 1.17434 0.81401 0.75264 0.53086 0.83638 0.92248 0.88188 0.15107 0.20162 0.15359 1.17435 0.81404 0.75257 0.50266 0.83128 0.93401 0.86798 0.09423 0.16926 0.06605 1.17435 0.81404 0.75257 0.50257 0.83114 0.93390 0.86833 0.09462 0.16908 0.06574 1.17435 0.81404 0.75271 0.50167 0.85005 0.89554 0.88770 0.20233 -0.05106 0.17926 1.17435 0.81404 0.75272 0.50171 0.84980 0.89545 0.88800 0.20236 -0.05071 0.17900 1.17435 0.81400 0.75152 0.61301 0.84736 0.84575 0.91430 0.12962 -0.00954 0.09835 1.17435 0.81400 0.75151 0.61305 0.84729 0.84548 0.91461 0.12992 -0.00945 0.09792 0.51981 0.26995 0.51857 0.29053 0.51825 0.28886 0.52245 0.26832 0.51985 0.26984 0.51855 0.29054 0.51822 0.28894 0.52247 0.26828 0.52075 0.25967 0.52088 0.29615 0.52074 0.25965 0.52091 0.29615 0.52219 0.25159 0.51554 0.24993 0.52217 0.25167 0.51557 0.24991 0.51767 0.27482 0.51822 0.27307 0.51764 0.27489 0.51828 0.27292 0.51986 0.23245 0.51988 0.23240 0.51973 0.23222 0.51965 0.23240 0.51678 0.23235 0.51680 0.23231 0.51676 0.23225 0.51679 0.23219</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="54">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="54">Cl Cl N N 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 H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="54">-0.011195 -0.011255 -0.041167 -0.041051 -0.391746 -0.395092 -0.391831 -0.395163 -0.363855 -0.363926 -0.413809 -0.413834 -0.576786 -0.576802 0.544462 0.544497 -0.420414 -0.420469 -0.418924 -0.418869 -0.206438 -0.206344 -0.206605 -0.206727 -0.178734 -0.178684 0.210242 0.190896 0.192883 0.209237 0.210307 0.190909 0.192841 0.209250 0.219578 0.182973 0.219611 0.182941 0.226222 0.234527 0.226161 0.234523 0.207514 0.208713 0.207468 0.208802 0.247685 0.247716 0.248053 0.247951 0.250867 0.250883 0.250985 0.251025</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.28730123e-04 1.53979630e+00 7.45107147e-04</array>
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                         size="3"
                         units="nonsi:debye">-0.0002287 1.5397963 0.0007451</array>
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                        id="a36"
                        x3="2.65959415"
                        y3="1.97449534"
                        z3="1.88976725"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.22884739"
                        y3="3.03642156"
                        z3="-0.56146406"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.66040534"
                        y3="1.97722217"
                        z3="-1.88822685"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.37864767"
                        y3="-0.05496082"
                        z3="0.59505454"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.7745168"
                        y3="0.95845491"
                        z3="-0.81229371"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.37905702"
                        y3="-0.053784"
                        z3="-0.59543339"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.77507646"
                        y3="0.95823608"
                        z3="0.81285336"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.10071828"
                        y3="1.2117264"
                        z3="1.97640512"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.55558453"
                        y3="2.12840926"
                        z3="0.52099548"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.10118983"
                        y3="1.21396722"
                        z3="-1.97565035"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.55630651"
                        y3="2.12921646"
                        z3="-0.5194096"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.86995593"
                        y3="-1.1026392"
                        z3="2.31208965"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.8673495"
                        y3="-1.10187836"
                        z3="-2.31212572"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.61186296"
                        y3="0.90052188"
                        z3="-1.46953411"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.6148989"
                        y3="0.90083175"
                        z3="1.46861807"/>
                  <atom elementType="H"
                        id="a51"
                        x3="7.38277573"
                        y3="-2.97839711"
                        z3="1.61712463"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-7.37958477"
                        y3="-2.97871295"
                        z3="-1.61879133"/>
                  <atom elementType="H"
                        id="a53"
                        x3="8.12651163"
                        y3="-0.97252312"
                        z3="-2.16575757"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-8.12900806"
                        y3="-0.97328006"
                        z3="2.16319429"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">363.15479999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H28Cl2N2/c23-21-9-5-19(6-10-21)3-1-13-25-15-17-26(18-16-25)14-2-4-20-7-11-22(24)12-8-20/h5-12H,1-4,13-18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,14,17,19,18,20,21,23,22,24,9,10,5,6,7,8,15,16,25,26,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3/rA:54ClClNNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16;s15;s16;s17;s18;s19;s20;s1s21s23;s2s22s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;s21;s22;s23;s24;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000129066</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-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">156</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H28Cl2N2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="8.93522"
                        y3="-3.44013"
                        z3="-0.81897"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-8.93445"
                        y3="-3.4415"
                        z3="0.81554"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.45575"
                        y3="2.01949"
                        z3="0.08985"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.45613"
                        y3="2.01977"
                        z3="-0.08852"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.6566"
                        y3="3.23263"
                        z3="0.39953"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.65949"
                        y3="0.80413"
                        z3="0.39436"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.65688"
                        y3="3.23328"
                        z3="-0.39649"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.66001"
                        y3="0.80481"
                        z3="-0.39495"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.77143"
                        y3="2.04703"
                        z3="0.77398"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.77196"
                        y3="2.04839"
                        z3="-0.77232"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.73972"
                        y3="0.94687"
                        z3="0.29374"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.74024"
                        y3="0.94773"
                        z3="-0.29319"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.1680"
                        y3="1.15156"
                        z3="0.87223"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.16852"
                        y3="1.15277"
                        z3="-0.87153"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.12187"
                        y3="0.03669"
                        z3="0.47146"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-6.12215"
                        y3="0.03732"
                        z3="-0.4718"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.35516"
                        y3="-1.06873"
                        z3="1.32921"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.35367"
                        y3="-1.06829"
                        z3="-1.32979"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.77121"
                        y3="0.05422"
                        z3="-0.79044"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.77291"
                        y3="0.05441"
                        z3="0.78937"/>
                  <atom elementType="C"
                        id="a21"
                        x3="7.20593"
                        y3="-2.13141"
                        z3="0.94783"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-7.2041"
                        y3="-2.13158"
                        z3="-0.94934"/>
                  <atom elementType="C"
                        id="a23"
                        x3="7.6265"
                        y3="-0.99585"
                        z3="-1.19305"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.6279"
                        y3="-0.99627"
                        z3="1.19105"/>
                  <atom elementType="C"
                        id="a25"
                        x3="7.82858"
                        y3="-2.07627"
                        z3="-0.31302"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-7.82822"
                        y3="-2.07685"
                        z3="0.31082"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.25071"
                        y3="4.12594"
                        z3="0.12857"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.41391"
                        y3="3.29528"
                        z3="1.49129"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.42572"
                        y3="0.7377"
                        z3="1.4884"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.23988"
                        y3="-0.09199"
                        z3="0.1128"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.25089"
                        y3="4.12627"
                        z3="-0.12423"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.41422"
                        y3="3.29747"
                        z3="-1.48816"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.42624"
                        y3="0.74008"
                        z3="-1.48909"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.24046"
                        y3="-0.09169"
                        z3="-0.11479"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.2285"
                        y3="3.03527"
                        z3="0.56447"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.65959"
                        y3="1.9745"
                        z3="1.88977"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.22885"
                        y3="3.03642"
                        z3="-0.56146"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.66041"
                        y3="1.97722"
                        z3="-1.88823"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.37865"
                        y3="-0.05496"
                        z3="0.59506"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.77452"
                        y3="0.95846"
                        z3="-0.81229"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.37906"
                        y3="-0.05378"
                        z3="-0.59543"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.77508"
                        y3="0.95824"
                        z3="0.81285"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.10072"
                        y3="1.21173"
                        z3="1.97641"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.55559"
                        y3="2.12841"
                        z3="0.5210"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.10119"
                        y3="1.21397"
                        z3="-1.97565"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.55631"
                        y3="2.12922"
                        z3="-0.51941"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.86996"
                        y3="-1.10264"
                        z3="2.31209"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.86735"
                        y3="-1.10188"
                        z3="-2.31213"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.61186"
                        y3="0.90052"
                        z3="-1.46953"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.6149"
                        y3="0.90083"
                        z3="1.46862"/>
                  <atom elementType="H"
                        id="a51"
                        x3="7.38278"
                        y3="-2.9784"
                        z3="1.61713"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-7.37959"
                        y3="-2.97871"
                        z3="-1.61879"/>
                  <atom elementType="H"
                        id="a53"
                        x3="8.12651"
                        y3="-0.97252"
                        z3="-2.16576"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-8.12901"
                        y3="-0.97328"
                        z3="2.16319"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
               </bondArray>
               <formula concise="C 22 H 28 Cl 2 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">363.15479999999974</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/C22H28Cl2N2/c23-21-9-5-19(6-10-21)3-1-13-25-15-17-26(18-16-25)14-2-4-20-7-11-22(24)12-8-20/h5-12H,1-4,13-18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,14,17,19,18,20,21,23,22,24,9,10,5,6,7,8,15,16,25,26,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3/rA:54ClClNNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16;s15;s16;s17;s18;s19;s20;s1s21s23;s2s22s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;s21;s22;s23;s24;/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-13560.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=000129066-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000129066</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">35 35 14 14 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">3 3 2 2 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000080 0.000016 0.068971 0.023256</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">-8.228423e-07</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">2220.9391421624</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">332</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">760</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">332</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">104</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">104</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">C22H28Cl2N2</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="-8.945119"
                                 y3="3.256149"
                                 z3="-0.701496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="8.944218"
                                 y3="3.256966"
                                 z3="0.701564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.454483"
                                 y3="-2.203806"
                                 z3="0.10796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.454843"
                                 y3="-2.203973"
                                 z3="-0.108085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.651382"
                                 y3="-3.417078"
                                 z3="0.406722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.654352"
                                 y3="-0.988569"
                                 z3="0.402689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.651678"
                                 y3="-3.417355"
                                 z3="-0.406233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.654816"
                                 y3="-0.988885"
                                 z3="-0.403637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.7612"
                                 y3="-2.23167"
                                 z3="0.809046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.761713"
                                 y3="-2.232268"
                                 z3="-0.808872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.735629"
                                 y3="-1.131301"
                                 z3="0.341881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.736105"
                                 y3="-1.131816"
                                 z3="-0.341815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.156299"
                                 y3="-1.336268"
                                 z3="0.938715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.156784"
                                 y3="-1.336582"
                                 z3="-0.938688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.115279"
                                 y3="-0.221225"
                                 z3="0.550831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.115506"
                                 y3="-0.221303"
                                 z3="-0.550834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.33745"
                                 y3="0.883805"
                                 z3="1.412034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.335895"
                                 y3="0.884706"
                                 z3="-1.411251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.780903"
                                 y3="-0.238195"
                                 z3="-0.702563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.782532"
                                 y3="-0.238952"
                                 z3="0.701796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-7.193091"
                                 y3="1.94665"
                                 z3="1.042181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.191169"
                                 y3="1.947825"
                                 z3="-1.041355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-7.641336"
                                 y3="0.812049"
                                 z3="-1.093595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.642645"
                                 y3="0.811556"
                                 z3="1.092851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.832017"
                                 y3="1.892069"
                                 z3="-0.210533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.831547"
                                 y3="1.892535"
                                 z3="0.210589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.248952"
                                 y3="-4.310272"
                                 z3="0.143068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.394584"
                                 y3="-3.480214"
                                 z3="1.495216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.40644"
                                 y3="-0.922634"
                                 z3="1.493638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.238345"
                                 y3="-0.092335"
                                 z3="0.129069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.249174"
                                 y3="-4.310454"
                                 z3="-0.142092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.394911"
                                 y3="-3.481053"
                                 z3="-1.494704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.406907"
                                 y3="-0.923661"
                                 z3="-1.494628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.238845"
                                 y3="-0.092498"
                                 z3="-0.130605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.220939"
                                 y3="-3.219818"
                                 z3="0.605027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.634927"
                                 y3="-2.159636"
                                 z3="1.92333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.221297"
                                 y3="-3.220391"
                                 z3="-0.604396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.635724"
                                 y3="-2.160597"
                                 z3="-1.923211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.370689"
                                 y3="-0.129602"
                                 z3="0.638952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.784737"
                                 y3="-1.142385"
                                 z3="-0.763613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.37104"
                                 y3="-0.130168"
                                 z3="-0.638909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.785259"
                                 y3="-1.142821"
                                 z3="0.763675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.074729"
                                 y3="-1.396932"
                                 z3="2.041904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.548392"
                                 y3="-2.312961"
                                 z3="0.592089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.075169"
                                 y3="-1.397276"
                                 z3="-2.041875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.549102"
                                 y3="-2.313179"
                                 z3="-0.592062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.839568"
                                 y3="0.917273"
                                 z3="2.388565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.836898"
                                 y3="0.918729"
                                 z3="-2.387192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.630353"
                                 y3="-1.084185"
                                 z3="-1.384045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.633332"
                                 y3="-1.085683"
                                 z3="1.382652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-7.361266"
                                 y3="2.793329"
                                 z3="1.714089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="7.357972"
                                 y3="2.795266"
                                 z3="-1.71264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-8.153896"
                                 y3="0.789158"
                                 z3="-2.059757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="8.156296"
                                 y3="0.788131"
                                 z3="2.058419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a44" order="S"/>
                           <bond atomRefs2="a13 a43" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a46" order="S"/>
                           <bond atomRefs2="a14 a45" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 28 Cl 2 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">363.15479999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H28Cl2N2/c23-21-9-5-19(6-10-21)3-1-13-25-15-17-26(18-16-25)14-2-4-20-7-11-22(24)12-8-20/h5-12H,1-4,13-18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,14,17,19,18,20,21,23,22,24,9,10,5,6,7,8,15,16,25,26,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3/rA:54ClClNNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16;s15;s16;s17;s18;s19;s20;s1s21s23;s2s22s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2551914 0.0341868 0.0311246</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= 24310 NPrTT= 119944 LenC2= 16371 LenP2D= 49001.</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= 332 RedAO= T EigKep= 8.76D-04 NBF= 332</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332</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= 282 282 282 282 282 MxSgAt= 54 MxSgA2= 54.</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">-1882.79820156057</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1882.91424729487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116045734298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.20285073980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.288603444937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.19582646587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.007024273937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.23878321992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042956754056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.24281336462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004030144694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.24287889793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065533309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.24289299972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014101794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.24279801411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000094985612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.24280197795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003963843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.24280159605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000381899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.24280223790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000641848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.24280224931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.24280225040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.24280225049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.24280225054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</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">-1883.24280225</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.875536244491e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.864052506520e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.884334317616e+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=      353866 IEndB=      353866 NGot=   939524096 MDV=   939297427</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939297427 LenY=   939186762</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=    54.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     55 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=1111</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= 939523220 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= 550000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 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 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 0 Test12= 2.37D-14 1.00D-09 XBig12= 4.14D+02 7.92D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 162 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 1 Test12= 2.37D-14 1.00D-09 XBig12= 8.12D+01 1.69D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 2 Test12= 2.37D-14 1.00D-09 XBig12= 7.05D-01 1.12D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 3 Test12= 2.37D-14 1.00D-09 XBig12= 7.05D-04 2.09D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 4 Test12= 2.37D-14 1.00D-09 XBig12= 1.00D-07 2.13D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 2.37D-14 1.00D-09 XBig12= 2.03D-11 3.17D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.37D-14 1.00D-09 XBig12= 4.30D-15 4.10D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 745 with 165 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 269.80 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">313.092 -0.034 276.940 30.974 -0.009 219.369</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">410.376 -0.089 494.081 83.552 -0.024 439.156</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">PT6912.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jul  6 03:24:32 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="104">-100.69983 -100.69983 -13.98886 -13.98885 -9.96620 -9.96620 -9.92398 -9.92398 -9.92110 -9.92110 -9.92108 -9.92108 -9.92085 -9.92085 -9.91741 -9.91732 -9.91710 -9.91710 -9.91678 -9.91677 -9.91623 -9.91614 -9.90740 -9.90740 -9.89823 -9.89822 -9.17886 -9.17886 -7.00456 -7.00456 -6.99091 -6.99091 -6.99061 -6.99061 -0.85806 -0.82231 -0.80847 -0.80843 -0.76555 -0.76522 -0.72349 -0.71727 -0.68948 -0.68948 -0.68931 -0.68144 -0.66627 -0.63450 -0.60306 -0.58064 -0.57624 -0.56396 -0.56393 -0.53962 -0.53225 -0.52349 -0.52315 -0.48984 -0.46385 -0.45923 -0.44393 -0.43953 -0.43715 -0.41939 -0.41870 -0.41633 -0.41397 -0.40639 -0.40417 -0.40286 -0.39255 -0.38874 -0.38737 -0.37524 -0.37480 -0.36815 -0.35913 -0.35660 -0.34609 -0.34428 -0.34113 -0.33355 -0.32736 -0.32471 -0.32173 -0.31689 -0.31332 -0.30831 -0.30677 -0.30182 -0.29522 -0.29115 -0.28494 -0.28123 -0.28057 -0.27668 -0.26620 -0.26620 -0.23856 -0.23856 -0.21543 -0.21521 -0.16644 -0.16589</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="228">-0.05046 -0.05046 -0.04474 -0.04472 -0.01310 -0.01308 0.06977 0.07118 0.07858 0.08274 0.08401 0.08857 0.09051 0.09446 0.09497 0.10598 0.10629 0.11604 0.12162 0.12478 0.12769 0.13065 0.13373 0.13920 0.14187 0.14420 0.14627 0.14858 0.15249 0.15398 0.15518 0.15559 0.15974 0.16514 0.17345 0.17416 0.17720 0.18147 0.18637 0.18904 0.19148 0.19587 0.19734 0.20132 0.20505 0.20809 0.21893 0.22050 0.22067 0.22900 0.23446 0.23549 0.24765 0.25593 0.25667 0.27386 0.27733 0.28086 0.28135 0.28693 0.29279 0.29677 0.29928 0.30126 0.30890 0.31511 0.31812 0.32051 0.32663 0.32850 0.33199 0.33698 0.33736 0.34292 0.34717 0.34898 0.35783 0.35941 0.36086 0.36171 0.36557 0.36628 0.38107 0.38122 0.39108 0.39114 0.39625 0.39723 0.39935 0.40054 0.40732 0.40946 0.41488 0.41849 0.42455 0.42713 0.43617 0.44429 0.44960 0.45339 0.45889 0.47069 0.47408 0.48931 0.49272 0.49799 0.51130 0.51184 0.51848 0.51874 0.52652 0.53450 0.54202 0.55515 0.57624 0.57809 0.59425 0.61336 0.61752 0.62656 0.62689 0.63533 0.65486 0.66061 0.68985 0.69113 0.70409 0.70908 0.71408 0.71461 0.73391 0.73641 0.74288 0.74399 0.77684 0.79057 0.79226 0.80515 0.83889 0.84015 0.85324 0.86834 0.86852 0.89325 0.89432 0.90643 0.92739 0.92846 0.93317 0.93662 0.95702 0.95825 0.96320 0.96372 0.99520 0.99873 1.01075 1.01617 1.01720 1.03159 1.03259 1.03363 1.04115 1.04251 1.06010 1.08104 1.08130 1.09853 1.09880 1.12153 1.12829 1.14902 1.15559 1.16665 1.17253 1.18465 1.19470 1.19819 1.19940 1.23281 1.23994 1.26810 1.27642 1.30810 1.32966 1.36377 1.36615 1.41505 1.41547 1.46538 1.46767 1.53489 1.56974 1.62321 5.87789 5.87789 5.90833 5.90833 5.91330 5.91332 8.80421 8.80431 22.30332 22.30924 22.48370 22.50063 22.51898 22.55071 22.56193 22.56195 22.57103 22.58122 22.61302 22.62474 22.63457 22.66456 22.66664 22.67517 22.67548 22.68136 22.68346 22.68675 22.76939 22.76960 31.55030 31.55580 217.70491 217.70504</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="54">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="54">Cl Cl N N 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 H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="54">-0.065975 -0.065974 -0.069958 -0.069965 -0.373716 -0.371737 -0.373737 -0.371728 -0.328474 -0.328478 -0.404738 -0.404728 -0.563514 -0.563512 0.520158 0.520123 -0.412061 -0.411924 -0.392457 -0.392551 -0.212848 -0.212875 -0.218138 -0.218102 -0.105720 -0.105719 0.203752 0.185149 0.182863 0.207672 0.203753 0.185150 0.182862 0.207647 0.204797 0.173020 0.204803 0.173007 0.221066 0.224154 0.221042 0.224180 0.205722 0.208159 0.205712 0.208157 0.238558 0.238557 0.238737 0.238735 0.252887 0.252885 0.252661 0.252661</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl Cl N N 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="26">-0.065975 -0.065974 -0.069958 -0.069965 0.015185 0.018798 0.015165 0.018781 0.049343 0.049332 0.040482 0.040493 -0.149633 -0.149643 0.520158 0.520123 -0.173502 -0.173367 -0.153719 -0.153816 0.040039 0.040009 0.034523 0.034560 -0.105720 -0.105719</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.44790670e-04 -1.53975485e+00 4.40752144e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.13091589e+02 -3.37619198e-02 2.76940032e+02 3.09740740e+01 -8.75387118e-03 2.19368566e+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">-17.4656 -5.4873 -5.2377 -0.0003 0.0014 0.0017 3.4000 13.1821 14.2972</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="156">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="156">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="156">2.4030 12.7872 14.2675 14.6384 17.9683 29.8422 42.4403 58.8172 77.8482 89.5893 103.2127 103.6695 126.0458 146.7415 186.6633 191.7861 229.2165 235.7155 238.5110 245.7499 253.9282 306.1396 332.7559 338.4396 347.9475 355.4806 356.0558 388.2129 397.9905 408.6267 408.6391 425.7973 439.8755 484.8494 488.8055 531.4350 531.6643 603.1547 626.8981 626.9048 638.5528 646.5180 718.2577 718.4716 756.8597 758.7408 759.6976 775.4966 804.3963 811.8351 828.9152 828.9579 834.5474 836.5370 846.8572 854.3962 859.2770 934.7404 948.2877 949.7351 965.2783 965.2954 999.6798 999.7866 1000.3030 1017.1936 1026.9825 1030.1188 1050.1614 1050.4763 1054.7582 1058.5160 1071.7384 1071.7667 1077.3494 1092.2212 1110.7739 1117.2537 1130.7846 1131.6321 1139.7892 1152.5701 1178.2540 1182.2103 1182.2697 1192.3832 1206.7765 1215.8048 1215.8167 1245.3895 1262.9327 1265.9467 1266.1439 1278.3161 1279.9169 1294.1540 1296.3114 1298.2535 1299.6762 1307.1916 1332.1803 1333.3726 1337.7106 1344.1075 1369.0253 1370.4797 1376.3697 1376.4080 1391.9280 1394.8942 1394.9050 1395.6815 1451.9057 1453.1756 1461.6146 1463.4019 1467.7390 1468.5898 1473.5922 1476.0623 1477.9311 1478.2955 1489.2920 1489.8604 1587.1285 1587.1305 1600.3482 1600.3722 2818.4283 2818.8032 2844.4224 2856.6399 2858.4307 2871.7008 2975.8813 2975.9030 2988.6353 2988.6705 2996.9241 2997.2650 3023.8124 3025.3431 3025.4235 3028.4708 3044.4759 3049.8141 3060.6555 3061.0477 3126.6181 3126.6213 3129.1112 3129.1202 3166.6590 3166.6682 3169.8680 3169.8816</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="156">7.3388 3.9429 3.7248 4.1370 8.5087 3.6821 5.1156 4.5678 4.6291 2.6567 2.0252 3.4870 6.7477 2.9076 5.0102 4.3545 3.1120 4.5636 2.6548 2.0409 4.9990 4.2137 2.1278 4.4237 5.9048 2.6952 2.8274 8.3609 2.3768 2.8880 2.8840 3.2963 3.4625 2.8631 4.9407 2.9250 2.9389 2.5022 6.8988 6.8979 5.4300 3.3631 3.5691 3.5477 2.9232 1.2782 1.1248 3.2864 2.8547 2.3627 1.2537 1.2529 1.8935 1.9891 1.5710 1.3378 1.3315 2.1293 1.3596 1.3959 1.3700 1.3700 3.9442 4.3284 2.6370 3.1326 3.9820 3.1119 1.6923 1.6248 1.8644 2.9699 2.7011 2.7116 2.2451 1.9663 1.4473 1.3813 3.0233 1.6539 2.4943 2.4063 1.4223 1.1214 1.1219 1.2056 1.5863 2.5150 2.5486 1.2237 1.3377 1.3453 1.2768 1.2837 1.2190 1.1911 1.2703 1.2537 1.3338 1.3304 1.3624 1.4438 1.2856 1.4113 1.3553 1.4899 6.9009 6.7014 1.3921 2.6442 2.6438 1.5048 1.0802 1.0807 1.0870 1.0815 1.0980 1.1162 1.1972 1.3429 2.0264 1.7052 1.1023 1.1032 7.3202 7.3200 6.3555 6.3536 1.0707 1.0705 1.0710 1.0701 1.0704 1.0679 1.0593 1.0593 1.0704 1.0703 1.0753 1.0751 1.0913 1.1010 1.1007 1.0872 1.0903 1.0885 1.1040 1.1029 1.0898 1.0898 1.0898 1.0898 1.0950 1.0950 1.0960 1.0960</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="156">0.0000 0.0004 0.0004 0.0005 0.0016 0.0019 0.0054 0.0093 0.0165 0.0126 0.0127 0.0221 0.0632 0.0369 0.1029 0.0944 0.0963 0.1494 0.0890 0.0726 0.1899 0.2327 0.1388 0.2985 0.4212 0.2007 0.2112 0.7424 0.2218 0.2841 0.2837 0.3521 0.3947 0.3966 0.6955 0.4867 0.4895 0.5363 1.5974 1.5972 1.3045 0.8282 1.0849 1.0790 0.9866 0.4335 0.3825 1.1645 1.0883 0.9175 0.5075 0.5072 0.7770 0.8201 0.6638 0.5754 0.5792 1.0962 0.7203 0.7418 0.7521 0.7521 2.3223 2.5491 1.5546 1.9097 2.4745 1.9456 1.0996 1.0564 1.2221 1.9606 1.8280 1.8352 1.5353 1.3821 1.0521 1.0159 2.2777 1.2479 1.9092 1.8834 1.1633 0.9234 0.9240 1.0099 1.3611 2.1904 2.2197 1.1182 1.2571 1.2702 1.2060 1.2359 1.1766 1.1754 1.2577 1.2449 1.3274 1.3394 1.4246 1.5124 1.3554 1.5023 1.4966 1.6488 7.7024 7.4801 1.5891 3.0312 3.0309 1.7270 1.3416 1.3446 1.3681 1.3646 1.3936 1.4183 1.5317 1.7239 2.6078 2.1956 1.4405 1.4428 10.8642 10.8640 9.5902 9.5876 5.0113 5.0115 5.1054 5.1449 5.1528 5.1888 5.5271 5.5271 5.6329 5.6328 5.6905 5.6907 5.8788 5.9372 5.9362 5.8751 5.9540 5.9650 6.0930 6.0886 6.2769 6.2769 6.2867 6.2868 6.4695 6.4696 6.4884 6.4885</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="156">0.1397 0.1161 0.0150 0.1795 0.0023 0.2454 0.2098 0.0451 0.0058 0.1506 0.3199 0.0778 0.0547 2.9726 0.0011 0.6619 0.0210 0.3517 0.5944 0.7301 0.7528 0.7053 12.2885 0.1642 3.7116 0.3507 1.4114 15.9007 0.8364 0.0030 0.0027 0.0632 2.7124 3.9213 9.0424 40.6067 12.9977 17.4957 0.0114 0.2734 9.9908 13.3806 0.0560 11.6004 0.6149 3.8088 2.8606 8.9021 27.7041 33.1880 0.1153 0.7900 10.2964 83.7508 2.9569 0.1289 2.0250 1.5678 0.0219 0.0599 0.0367 0.0289 7.3638 37.8794 86.2529 0.8583 10.6516 2.4312 0.0174 3.1047 0.2770 3.3633 36.0047 38.8662 1.3869 2.5356 19.0292 7.1170 29.3797 70.1028 5.5462 44.8118 3.4667 0.2713 1.2560 0.7128 6.1376 1.2338 1.5073 18.2877 5.3363 15.0532 4.5458 4.9188 2.2326 8.9982 11.0785 0.4234 12.9448 3.3676 0.5931 1.7540 24.2952 8.8721 25.8493 0.2697 0.0999 0.0196 4.1788 3.5338 3.8757 0.5479 3.9096 0.0626 19.0652 2.1354 5.0146 2.6808 14.9530 30.1237 79.1645 53.5459 14.6310 13.8606 0.1335 1.6452 1.3049 4.2589 152.8419 2.0248 77.6781 15.3711 9.9235 300.2441 18.0757 22.5633 2.3999 15.1149 26.3624 75.7727 33.0388 4.2084 4.2378 73.8285 55.5522 17.8797 53.7191 49.5136 7.6580 16.5656 14.2887 11.9210 7.5817 9.0576 0.5209 0.3897</array>
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</module>
