<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000042492</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-May-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="-5.7662"
                        y3="2.3677"
                        z3="0.6443"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-8.1892"
                        y3="-2.5269"
                        z3="-0.4996"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.7973"
                        y3="2.8325"
                        z3="-1.6931"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.0107"
                        y3="-0.8051"
                        z3="-0.7325"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.9982"
                        y3="-2.9282"
                        z3="0.3326"/>
                  <atom elementType="N" id="a6" x3="3.6997" y3="0.5872" z3="0.7578"/>
                  <atom elementType="N" id="a7" x3="0.2881" y3="1.7761" z3="0.0627"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-5.6103"
                        y3="-0.6673"
                        z3="0.5565"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.5723"
                        y3="2.4129"
                        z3="-0.1259"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.3053"
                        y3="2.5831"
                        z3="1.2068"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.4418"
                        y3="1.6222"
                        z3="-1.1064"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.8396"
                        y3="1.2522"
                        z3="1.7457"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.9710"
                        y3="0.3234"
                        z3="-0.4902"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.2432"
                        y3="-0.6552"
                        z3="1.3059"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.5158"
                        y3="-1.0645"
                        z3="0.6131"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.8020"
                        y3="2.0456"
                        z3="-0.7501"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.0579"
                        y3="1.3290"
                        z3="-0.4090"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.7464"
                        y3="-0.6190"
                        z3="1.0955"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.4643"
                        y3="-1.8891"
                        z3="-0.5108"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.1103"
                        y3="-0.0650"
                        z3="-0.4146"/>
                  <atom elementType="C"
                        id="a21"
                        x3="7.9256"
                        y3="-0.9980"
                        z3="0.4539"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.6436"
                        y3="-2.2679"
                        z3="-1.1526"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.1941"
                        y3="2.0685"
                        z3="-0.0803"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.8744"
                        y3="-1.8222"
                        z3="-0.6705"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.2990"
                        y3="-0.7196"
                        z3="-0.0916"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.3826"
                        y3="1.4137"
                        z3="0.2431"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.4352"
                        y3="0.0197"
                        z3="0.2374"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-0.8303"
                        y3="-1.1389"
                        z3="-2.1071"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.8174"
                        y3="-2.0512"
                        z3="0.5943"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-7.2303"
                        y3="-2.4157"
                        z3="0.9847"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.3867"
                        y3="3.4075"
                        z3="-0.5498"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.6422"
                        y3="3.0384"
                        z3="1.9523"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.1476"
                        y3="3.2732"
                        z3="1.0662"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.2942"
                        y3="2.2445"
                        z3="-1.4092"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.8802"
                        y3="1.3892"
                        z3="-2.0192"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.0085"
                        y3="0.6004"
                        z3="2.0437"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.4174"
                        y3="1.4704"
                        z3="2.6525"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.6263"
                        y3="-0.1239"
                        z3="-1.2428"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.1400"
                        y3="-0.3745"
                        z3="-0.3238"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.5094"
                        y3="-1.4728"
                        z3="1.2809"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.4862"
                        y3="-0.5292"
                        z3="2.3705"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.1926"
                        y3="1.0829"
                        z3="0.7992"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.8008"
                        y3="0.0256"
                        z3="1.9689"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.5157"
                        y3="-2.2598"
                        z3="-0.8895"/>
                  <atom elementType="H"
                        id="a45"
                        x3="8.8838"
                        y3="-0.6508"
                        z3="0.8292"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.6039"
                        y3="-2.9130"
                        z3="-2.0254"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.1491"
                        y3="3.1555"
                        z3="-0.0752"/>
                  <atom elementType="H"
                        id="a48"
                        x3="8.7926"
                        y3="-2.1177"
                        z3="-1.1695"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.2553"
                        y3="-1.7984"
                        z3="-0.1160"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.4047"
                        y3="-0.0740"
                        z3="0.7861"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.6557"
                        y3="-1.7651"
                        z3="-2.4602"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.7555"
                        y3="-0.2353"
                        z3="-2.7201"/>
                  <atom elementType="H"
                        id="a53"
                        x3="0.1020"
                        y3="-1.7023"
                        z3="-2.2022"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-7.2379"
                        y3="-3.3848"
                        z3="1.4910"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-7.6755"
                        y3="-1.6653"
                        z3="1.6434"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a42" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a50" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
               </bondArray>
               <formula concise="C 22 H 25 Cl 2 N 3 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">425.1596999999997</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/C22H25Cl2N3O3/c1-30-20-12-19(26-21(28)13-23)18(24)11-17(20)22(29)25-16-7-9-27(10-8-16)14-15-5-3-2-4-6-15/h2-6,11-12,16,25-26H,7-10,13-14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,24,21,22,18,19,10,11,12,13,23,25,30,14,15,9,17,26,27,20,29,16,2,1,7,8,6,5,3,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,28.1,29.1/rA:55ClClO1OO1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s9;s6s10;s6s11;s6;s14;s3s7;s16;s15;s15;s4s17;s18;s19;s17;s21s22;s20;s1s23;s8s25s26;s4;s5s8;s2s29;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s18;s19;s21;s22;s23;s24;s25;s8;s28;s28;s28;s30;s30;/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-19984.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=000042492.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">000042492</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 25 25 26 28 28 28 29 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">26 30 16 20 28 29 12 13 14 9 16 42 27 29 50 10 11 31 12 32 33 13 34 35 36 37 38 39 15 40 41 18 19 17 20 23 21 43 22 44 25 24 45 24 46 26 47 48 27 49 27 51 52 53 30 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.7278 1.7706 1.2282 1.3631 1.426 1.2283 1.469 1.469 1.4627 1.4458 1.3862 1.0159 1.3981 1.3998 1.0177 1.5305 1.5306 1.097 1.5321 1.0967 1.0979 1.5319 1.098 1.0968 1.0974 1.0972 1.0936 1.0979 1.5057 1.0989 1.0992 1.3948 1.3949 1.4856 1.395 1.3949 1.3949 1.0869 1.395 1.0866 1.3949 1.3951 1.0861 1.395 1.0861 1.3949 1.0879 1.086 1.3949 1.08 1.395 1.0946 1.0945 1.0935 1.5105 1.0934 1.0932</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="100">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">20 12 12 13 9 9 16 27 27 29 7 7 7 10 10 11 9 9 9 12 12 32 9 9 9 13 13 34 6 6 6 10 10 36 6 6 6 11 11 38 6 6 6 15 15 40 14 14 18 3 3 7 16 16 20 15 15 21 15 15 22 4 4 17 18 18 24 19 19 24 17 17 26 21 21 22 20 20 27 1 1 23 8 8 25 4 4 4 51 51 52 5 5 8 2 2 2 29 29 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">4 6 6 6 7 7 7 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 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">28 13 14 14 16 42 42 29 50 50 10 11 31 11 31 31 12 32 33 32 33 33 13 34 35 34 35 35 10 36 37 36 37 37 11 38 39 38 39 39 15 40 41 40 41 41 18 19 19 7 17 17 20 23 23 21 43 43 22 44 44 17 25 25 24 45 45 24 46 46 26 47 47 22 48 48 27 49 49 23 27 27 25 26 26 51 52 53 52 53 53 8 30 30 29 54 55 54 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">116.9988 111.2336 110.4922 110.4954 122.4379 118.5948 118.9347 128.0472 114.9036 117.0492 111.1496 111.1389 107.426 110.0721 108.463 108.4792 112.1305 110.3962 109.0147 109.4145 108.8755 106.8554 112.1214 108.9598 110.6109 108.8614 109.3632 106.7629 111.1551 110.9254 109.7251 110.3255 107.5548 107.0086 111.1515 111.153 111.1525 106.0795 109.7824 107.3294 111.8729 112.0446 110.347 110.59 106.855 104.7699 119.9824 120.0151 120.0025 124.8716 119.2456 115.8729 120.8529 119.1403 120.0068 119.9977 120.764 119.2382 119.9988 120.9786 119.0139 120.8783 119.1207 120.001 120.0139 120.0017 119.9844 120.0074 120.0071 119.985 119.9836 119.8074 120.209 119.9796 120.0039 120.0164 120.0008 115.4074 124.5914 118.484 121.4996 120.0164 118.5561 121.4525 119.9914 110.4556 110.811 108.1984 110.0709 108.6701 108.5667 126.974 120.4393 112.5778 107.7623 109.1927 109.1268 109.8804 111.7779 109.0585</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="141">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="141">28 28 20 20 20 13 13 13 14 14 14 12 12 12 14 14 14 12 12 12 13 13 13 16 16 16 42 42 42 9 9 42 42 29 29 50 50 27 27 50 50 7 7 7 11 11 11 31 31 31 7 7 7 10 10 10 31 31 31 9 9 9 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 6 6 40 40 41 41 14 14 19 19 14 14 18 18 3 3 7 7 16 16 23 23 16 16 20 20 15 15 43 43 15 15 44 44 4 4 17 17 18 18 45 45 19 19 46 46 17 17 47 47 20 20 49 49 1 1 23 23 5 5 5 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="141">4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 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 25 25 25 25 26 26 26 26 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="141">20 20 28 28 28 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 16 16 16 16 27 27 27 27 29 29 29 29 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 25 25 25 25 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="141">17 25 51 52 53 10 36 37 10 36 37 11 38 39 11 38 39 15 40 41 15 40 41 10 11 31 10 11 31 3 17 3 17 25 26 25 26 5 30 5 30 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 6 36 37 6 36 37 6 36 37 6 38 39 6 38 39 6 38 39 18 19 18 19 18 19 21 43 21 43 22 44 22 44 20 23 20 23 4 25 4 25 26 47 26 47 24 45 24 45 24 46 24 46 27 49 27 49 22 48 22 48 21 48 21 48 1 27 1 27 8 26 8 26 8 25 8 25 2 54 55 2 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="141">-90.0034 90.0174 -62.8371 59.413 178.3287 -59.0918 64.0505 -177.929 177.8001 -59.0577 58.9629 59.1137 177.0273 -63.4893 -177.78 -59.8664 59.6169 -156.4605 78.6911 -37.6373 80.0034 -44.845 -161.1734 148.6285 -88.4071 30.1175 -33.4737 89.4907 -151.9847 0.0007 -178.8411 -177.8903 3.268 -0.0013 -179.9963 -179.9079 0.0971 -1.0934 -179.9995 178.8114 -0.0947 72.8564 -49.4231 -166.51 -50.7194 -172.9988 69.9143 -169.259 68.4615 -48.6254 -72.8445 166.5826 49.5166 50.7374 -69.8355 173.0986 169.2671 48.6942 -68.3717 55.326 -68.1598 175.458 178.1623 54.6764 -61.7057 -65.3881 171.126 54.7438 -55.3619 -176.3063 68.0287 65.268 -55.6763 -171.3414 -178.4297 60.626 -55.039 89.9972 -90.0091 -144.3512 35.6425 -30.8746 149.1191 -179.9999 -0.1398 0.0063 179.8664 179.987 -1.0989 -0.0193 178.8948 121.0852 -58.9118 -60.0038 119.9992 0.0297 -179.9912 -179.9733 0.0058 -179.9878 -0.1135 0.0152 179.8894 0.0221 179.9732 -179.8402 0.111 0.0038 179.7666 -178.9316 0.8312 179.9598 0.1774 -0.0196 -179.802 -0.0375 -179.9598 -179.9886 0.089 0.0245 179.9469 -179.7383 0.1841 179.9941 -0.0223 0.1203 -179.8961 -179.9826 0.0125 -0.2214 179.7737 -0.0135 179.9916 -179.9966 0.0085 -88.8268 30.0492 151.2732 90.1596 -150.9644 -29.7404</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="141">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">308</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">330</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 28441 NPrTT= 142481 LenC2= 20844 LenP2D= 61880.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 366 RedAO= T EigKep= 2.58D-04 NBF= 366</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366</array>
                  </list>
               </module>
               <module cmlx:templateRef="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 24 out of a maximum of 308</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="159">0.00124 0.00191 0.00379 0.00559 0.00588 0.00621 0.00877 0.01024 0.01216 0.01444 0.01574 0.01614 0.01680 0.01709 0.01752 0.01832 0.01921 0.02000 0.02062 0.02125 0.02153 0.02155 0.02155 0.02155 0.02155 0.02155 0.02158 0.02161 0.02166 0.02194 0.02210 0.02247 0.02277 0.02540 0.03291 0.03520 0.03620 0.04032 0.04344 0.04507 0.04678 0.04814 0.04893 0.05041 0.05658 0.05691 0.05872 0.06268 0.06519 0.06813 0.07429 0.07484 0.08102 0.08194 0.08491 0.09048 0.09136 0.09520 0.10103 0.10150 0.10797 0.12425 0.13286 0.13841 0.15005 0.15400 0.15429 0.15745 0.15779 0.15993 0.15997 0.16000 0.16000 0.16006 0.16036 0.16048 0.16105 0.16164 0.16257 0.16911 0.18354 0.20192 0.20756 0.21983 0.21998 0.22140 0.22319 0.22862 0.23203 0.23468 0.23560 0.24003 0.24471 0.24927 0.24990 0.25132 0.25276 0.25442 0.26076 0.27912 0.28014 0.28593 0.28620 0.29336 0.30730 0.31521 0.32078 0.32835 0.33661 0.33802 0.33870 0.33916 0.33925 0.33950 0.33999 0.34015 0.34044 0.34047 0.34308 0.34346 0.34415 0.34421 0.34437 0.34472 0.34582 0.34892 0.35036 0.35156 0.35194 0.35270 0.35273 0.35281 0.35469 0.36279 0.36632 0.38437 0.40272 0.41092 0.42199 0.42423 0.42461 0.43289 0.44686 0.44787 0.45196 0.45465 0.46253 0.46313 0.46363 0.46440 0.46523 0.46770 0.47710 0.48581 0.52612 0.55444 0.74021 0.88387 0.91756</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.43118807D-08.</array>
                     <list cmlx:templateRef="iterationList">
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                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.229323e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 25 25 26 28 28 28 29 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">26 30 16 20 28 29 12 13 14 9 16 42 27 29 50 10 11 31 12 32 33 13 34 35 36 37 38 39 15 40 41 18 19 17 20 23 21 43 22 44 25 24 45 24 46 26 47 48 27 49 27 51 52 53 30 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.831 1.8912 1.2774 1.4082 1.4697 1.2708 1.4803 1.4875 1.4815 1.4784 1.3754 1.0267 1.4164 1.3782 1.0307 1.5455 1.553 1.1052 1.544 1.1066 1.1055 1.5391 1.1068 1.1044 1.1268 1.1064 1.104 1.1219 1.5264 1.1215 1.1096 1.418 1.4163 1.5154 1.4286 1.4159 1.4121 1.0958 1.4141 1.0976 1.4114 1.4154 1.0962 1.4137 1.0961 1.3952 1.0948 1.0959 1.4173 1.0904 1.4207 1.1052 1.1053 1.0999 1.5312 1.0999 1.0998</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="100">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">20 12 12 13 9 9 16 27 27 29 7 7 7 10 10 11 9 9 9 12 12 32 9 9 9 13 13 34 6 6 6 10 10 36 6 6 6 11 11 38 6 6 6 15 15 40 14 14 18 3 3 7 16 16 20 15 15 21 15 15 22 4 4 17 18 18 24 19 19 24 17 17 26 21 21 22 20 20 27 1 1 23 8 8 25 4 4 4 51 51 52 5 5 8 2 2 2 29 29 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">4 6 6 6 7 7 7 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 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">28 13 14 14 16 42 42 29 50 50 10 11 31 11 31 31 12 32 33 32 33 33 13 34 35 34 35 35 10 36 37 36 37 37 11 38 39 38 39 39 15 40 41 40 41 41 18 19 19 7 17 17 20 23 23 21 43 43 22 44 44 17 25 25 24 45 45 24 46 46 26 47 47 22 48 48 27 49 49 23 27 27 25 26 26 51 52 53 52 53 53 8 30 30 29 54 55 54 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">118.7458 111.6907 112.122 112.5929 121.4604 120.7569 117.7381 127.6936 115.8541 116.4522 110.0529 111.4648 106.7282 109.5418 110.4541 108.5577 112.1312 110.3326 108.0818 109.9814 108.2851 107.8953 111.5629 108.5041 109.2625 109.1232 110.4337 107.8607 111.0444 111.3575 108.5955 109.8579 109.4323 106.4226 111.0292 108.289 110.7309 109.9847 109.5725 107.1478 113.421 111.9047 106.9785 109.0389 108.8437 106.3542 120.5934 120.4872 118.8752 122.3522 120.2973 117.3495 127.4179 115.2581 117.3211 120.5414 118.3806 121.0722 120.7287 119.5418 119.7292 117.3559 121.122 121.522 120.2629 119.8322 119.9049 120.0606 119.8979 120.0403 121.2963 116.6667 122.0364 119.5293 120.2538 120.2163 120.3091 122.1493 117.5416 119.2887 119.1876 121.5236 122.6533 119.3191 118.0276 110.9952 110.8933 104.9872 109.9016 109.9536 110.0118 126.0083 116.4313 117.5603 115.637 106.2054 106.2428 109.3171 109.3007 110.009</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="140">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="140">28 28 20 20 20 13 13 13 14 14 14 12 12 12 14 14 14 12 12 12 13 13 13 16 16 16 42 42 42 9 9 42 42 29 29 50 50 27 27 50 50 7 7 7 11 11 11 31 31 31 7 7 7 10 10 10 31 31 31 9 9 9 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 6 6 40 40 41 41 14 14 19 19 14 14 18 18 3 3 7 7 16 16 23 23 16 16 20 20 15 15 43 43 15 15 44 44 4 4 17 17 18 18 45 45 19 19 46 46 17 17 47 47 20 20 49 49 1 1 23 23 5 5 5 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="140">4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 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 25 25 25 25 26 26 26 26 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="140">20 20 28 28 28 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 16 16 16 16 27 27 27 27 29 29 29 29 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 25 25 25 25 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="140">17 25 51 52 53 10 36 37 10 36 37 11 38 39 11 38 39 15 40 41 15 40 41 10 11 31 10 11 31 3 17 3 17 25 26 25 26 5 30 5 30 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 6 36 37 6 36 37 6 36 37 6 38 39 6 38 39 6 38 39 18 19 18 19 18 19 21 43 21 43 22 44 22 44 20 23 20 23 4 25 4 25 26 47 26 47 24 45 24 45 24 46 24 46 27 49 27 49 22 48 22 48 21 48 21 48 1 27 1 27 8 26 8 26 8 25 8 25 2 54 55 2 54</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="140">-178.5825 1.3437 -61.9427 60.5213 179.2976 -58.2692 64.5 -178.6373 174.2855 -62.9453 53.9173 59.0062 179.8499 -62.9492 -173.8026 -52.9588 64.2421 -164.5123 71.6158 -44.4934 68.526 -55.3459 -171.4551 157.2131 -81.0416 37.3351 -25.2692 96.4761 -145.1472 -1.1904 179.1517 -178.7804 1.5618 -0.2158 179.7137 179.8927 -0.1779 0.1138 -179.7404 -179.9952 0.1506 70.9131 -52.0508 -169.8068 -51.9692 -174.933 67.3109 -171.4953 65.5409 -52.2151 -69.6592 170.0947 52.736 52.3817 -67.8644 174.7769 173.0665 52.8204 -64.5383 55.3342 -68.2968 175.2052 178.4961 54.8652 -61.6329 -63.8265 172.5425 56.0445 -56.2064 -176.0449 66.4216 63.6752 -56.1633 -173.6968 -177.9266 62.2349 -55.2986 38.4837 -143.9595 163.9041 -18.5391 -80.469 97.0878 177.3836 -3.4834 -0.2121 178.9209 -177.1261 3.0649 0.4723 -179.3368 177.4824 -1.8731 -2.8523 177.7921 0.6767 -179.2492 -179.9793 0.0948 179.4734 -0.2406 0.0494 -179.6645 -0.1692 179.839 -179.2786 0.7296 -0.3514 -179.9517 179.4573 -0.143 179.946 -0.0313 -0.1308 179.8918 0.2937 -179.9822 -179.7145 0.0096 -0.0355 -179.7597 179.5642 -0.16 179.9286 -0.1601 -0.373 179.5384 179.952 0.0217 -0.0696 -180.0 0.101 -179.9663 -179.8105 0.1222 179.4149 -60.8331 59.6265 -0.7169 119.0352</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="140">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-5.7662"
                                 y3="2.3677"
                                 z3="0.6443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-8.1892"
                                 y3="-2.5269"
                                 z3="-0.4996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.7973"
                                 y3="2.8325"
                                 z3="-1.6931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.0107"
                                 y3="-0.8051"
                                 z3="-0.7325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.9982"
                                 y3="-2.9282"
                                 z3="0.3326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="3.6997" y3="0.5872" z3="0.7578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="0.2881" y3="1.7761" z3="0.0627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-5.6103"
                                 y3="-0.6673"
                                 z3="0.5565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.5723"
                                 y3="2.4129"
                                 z3="-0.1259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.3053"
                                 y3="2.5831"
                                 z3="1.2068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.4418"
                                 y3="1.6222"
                                 z3="-1.1064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.8396"
                                 y3="1.2522"
                                 z3="1.7457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.9710"
                                 y3="0.3234"
                                 z3="-0.4902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.2432"
                                 y3="-0.6552"
                                 z3="1.3059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.5158"
                                 y3="-1.0645"
                                 z3="0.6131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.8020"
                                 y3="2.0456"
                                 z3="-0.7501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.0579"
                                 y3="1.3290"
                                 z3="-0.4090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.7464"
                                 y3="-0.6190"
                                 z3="1.0955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.4643"
                                 y3="-1.8891"
                                 z3="-0.5108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.1103"
                                 y3="-0.0650"
                                 z3="-0.4146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="7.9256"
                                 y3="-0.9980"
                                 z3="0.4539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.6436"
                                 y3="-2.2679"
                                 z3="-1.1526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.1941"
                                 y3="2.0685"
                                 z3="-0.0803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.8744"
                                 y3="-1.8222"
                                 z3="-0.6705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.2990"
                                 y3="-0.7196"
                                 z3="-0.0916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.3826"
                                 y3="1.4137"
                                 z3="0.2431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.4352"
                                 y3="0.0197"
                                 z3="0.2374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-0.8303"
                                 y3="-1.1389"
                                 z3="-2.1071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.8174"
                                 y3="-2.0512"
                                 z3="0.5943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.2303"
                                 y3="-2.4157"
                                 z3="0.9847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.3867"
                                 y3="3.4075"
                                 z3="-0.5498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.6422"
                                 y3="3.0384"
                                 z3="1.9523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.1476"
                                 y3="3.2732"
                                 z3="1.0662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.2942"
                                 y3="2.2445"
                                 z3="-1.4092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.8802"
                                 y3="1.3892"
                                 z3="-2.0192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.0085"
                                 y3="0.6004"
                                 z3="2.0437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.4174"
                                 y3="1.4704"
                                 z3="2.6525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.6263"
                                 y3="-0.1239"
                                 z3="-1.2428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.1400"
                                 y3="-0.3745"
                                 z3="-0.3238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.5094"
                                 y3="-1.4728"
                                 z3="1.2809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.4862"
                                 y3="-0.5292"
                                 z3="2.3705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.1926"
                                 y3="1.0829"
                                 z3="0.7992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.8008"
                                 y3="0.0256"
                                 z3="1.9689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.5157"
                                 y3="-2.2598"
                                 z3="-0.8895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="8.8838"
                                 y3="-0.6508"
                                 z3="0.8292">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.6039"
                                 y3="-2.9130"
                                 z3="-2.0254">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.1491"
                                 y3="3.1555"
                                 z3="-0.0752">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="8.7926"
                                 y3="-2.1177"
                                 z3="-1.1695">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.2553"
                                 y3="-1.7984"
                                 z3="-0.1160">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.4047"
                                 y3="-0.0740"
                                 z3="0.7861">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.6557"
                                 y3="-1.7651"
                                 z3="-2.4602">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.7555"
                                 y3="-0.2353"
                                 z3="-2.7201">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.1020"
                                 y3="-1.7023"
                                 z3="-2.2022">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.2379"
                                 y3="-3.3848"
                                 z3="1.4910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-7.6755"
                                 y3="-1.6653"
                                 z3="1.6434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a42" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a50" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 25 Cl 2 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">425.1596999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H25Cl2N3O3/c1-30-20-12-19(26-21(28)13-23)18(24)11-17(20)22(29)25-16-7-9-27(10-8-16)14-15-5-3-2-4-6-15/h2-6,11-12,16,25-26H,7-10,13-14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,24,21,22,18,19,10,11,12,13,23,25,30,14,15,9,17,26,27,20,29,16,2,1,7,8,6,5,3,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,28.1,29.1/rA:55ClClO1OO1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s9;s6s10;s6s11;s6;s14;s3s7;s16;s15;s15;s4s17;s18;s19;s17;s21s22;s20;s1s23;s8s25s26;s4;s5s8;s2s29;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s18;s19;s21;s22;s23;s24;s25;s8;s28;s28;s28;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2672424 0.0458399 0.0415455</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="113">-14.06491 -14.01945 -13.99050 -10.03223 -9.99955 -9.97900 -9.97591 -9.97262 -9.97003 -9.94798 -9.93341 -9.92970 -9.92385 -9.92160 -9.91641 -9.91244 -9.91128 -9.90515 -9.89949 -9.89927 -9.89867 -9.89790 -9.89761 -9.89748 -9.88731 -9.21404 -9.19135 -7.03922 -7.02584 -7.02558 -7.01741 -7.00291 -7.00260 -0.99867 -0.99388 -0.96848 -0.90402 -0.86455 -0.84796 -0.84393 -0.81839 -0.79171 -0.78340 -0.73362 -0.71721 -0.69875 -0.69290 -0.69038 -0.67765 -0.66340 -0.64207 -0.62841 -0.61229 -0.57987 -0.57618 -0.56922 -0.55466 -0.54683 -0.54181 -0.52485 -0.51336 -0.50738 -0.48880 -0.47588 -0.46442 -0.45965 -0.45396 -0.44871 -0.43615 -0.43009 -0.42710 -0.42258 -0.41873 -0.41291 -0.40716 -0.40529 -0.40315 -0.40085 -0.39418 -0.39247 -0.38974 -0.37911 -0.37658 -0.37426 -0.36825 -0.36247 -0.36021 -0.35121 -0.34694 -0.34371 -0.32750 -0.32472 -0.32284 -0.31681 -0.31000 -0.30815 -0.30189 -0.30025 -0.29610 -0.28566 -0.28488 -0.28109 -0.27507 -0.27091 -0.23751 -0.23364 -0.22892 -0.22661 -0.22142 -0.21968 -0.21353 -0.20020 -0.17045</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="248">-0.08196 -0.05558 -0.04065 -0.03269 -0.03173 -0.00934 0.00266 0.02117 0.04482 0.04766 0.06530 0.07606 0.08606 0.08843 0.09327 0.09933 0.10411 0.10937 0.11226 0.11873 0.12276 0.12447 0.12646 0.13113 0.13259 0.13716 0.13778 0.14363 0.14480 0.14648 0.15218 0.15358 0.15977 0.16788 0.16813 0.17283 0.17437 0.17820 0.18204 0.18402 0.19185 0.19710 0.20132 0.20665 0.20873 0.21702 0.21845 0.22236 0.22432 0.23108 0.23451 0.23839 0.24092 0.24366 0.24726 0.25491 0.26062 0.26229 0.26709 0.27140 0.27676 0.28242 0.28473 0.29445 0.29903 0.30500 0.30770 0.31271 0.31940 0.32110 0.32332 0.32690 0.33101 0.33731 0.34017 0.34376 0.34947 0.35256 0.35692 0.36143 0.36316 0.36785 0.37088 0.37756 0.38064 0.38158 0.38775 0.39222 0.39561 0.40389 0.40678 0.41047 0.41246 0.41534 0.41943 0.42522 0.43197 0.43504 0.44158 0.44200 0.44831 0.45805 0.46256 0.47225 0.48137 0.48249 0.48933 0.49366 0.50697 0.50953 0.51582 0.52142 0.53005 0.53123 0.54478 0.54559 0.55609 0.56391 0.56943 0.59218 0.59818 0.60201 0.61041 0.61458 0.62407 0.62766 0.63598 0.63976 0.64682 0.66058 0.66255 0.66785 0.67356 0.68175 0.69136 0.69278 0.70590 0.71189 0.72099 0.73421 0.74533 0.75127 0.76628 0.77309 0.79462 0.80153 0.81367 0.82414 0.83322 0.83767 0.85316 0.86581 0.87515 0.87879 0.89054 0.91464 0.91683 0.92035 0.92773 0.93336 0.93955 0.94680 0.96026 0.97088 0.97851 0.98706 0.99723 1.00341 1.01178 1.01688 1.02666 1.03589 1.04485 1.05634 1.06359 1.07190 1.08479 1.09748 1.10363 1.11735 1.12316 1.12405 1.13202 1.15021 1.15470 1.16192 1.16912 1.17823 1.18303 1.19668 1.20376 1.21707 1.22669 1.23849 1.26536 1.28702 1.30199 1.32830 1.34234 1.38050 1.38636 1.39986 1.44820 1.49451 1.49535 1.50922 1.62727 1.66964 1.73446 1.79019 5.85160 5.88318 5.88374 5.88765 5.89538 5.90406 8.66263 8.88018 22.27754 22.33401 22.39751 22.50026 22.51971 22.52419 22.54288 22.56435 22.57366 22.58068 22.60010 22.60593 22.60692 22.64457 22.67544 22.68771 22.68863 22.69250 22.70144 22.71956 22.80730 22.80826 31.47707 31.50810 31.55965 41.52223 41.56833 41.58014 217.54444 217.80184</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="366">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366</array>
                     <array dataType="xsd:string"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.40288"
                                 y3="1.74729"
                                 z3="0.523391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-5.702495"
                                 y3="-0.630356"
                                 z3="-0.524826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.693146"
                                 y3="2.468138"
                                 z3="0.559314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.447818"
                                 y3="2.139006"
                                 z3="1.86726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.582721"
                                 y3="2.102126"
                                 z3="-0.659872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.981852"
                                 y3="0.690398"
                                 z3="1.881907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.095994"
                                 y3="0.65382"
                                 z3="-0.571101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.46821"
                                 y3="-0.911516"
                                 z3="0.758379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.625095"
                                 y3="-1.077131"
                                 z3="-0.223478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.643412"
                                 y3="2.186548"
                                 z3="-0.253872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.916987"
                                 y3="1.365506"
                                 z3="-0.235468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.523909"
                                 y3="-0.007664"
                                 z3="-0.466778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.848702"
                                 y3="-2.318492"
                                 z3="-0.867711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.14937"
                                 y3="0.139426"
                                 z3="0.459898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="7.625634"
                                 y3="-0.179266"
                                 z3="-1.333218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.954099"
                                 y3="-2.495402"
                                 z3="-1.731729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.98116"
                                 y3="1.883717"
                                 z3="-1.012457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.847271"
                                 y3="-1.425198"
                                 z3="-1.967156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.387629"
                                 y3="-0.532708"
                                 z3="0.376912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.207433"
                                 y3="1.223231"
                                 z3="-1.094178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.441033"
                                 y3="0.002641"
                                 z3="-0.405754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.286726"
                                 y3="-1.652322"
                                 z3="1.936125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.111403"
                                 y3="-1.810661"
                                 z3="0.057596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.536201"
                                 y3="-2.288888"
                                 z3="-0.235383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.456476"
                                 y3="3.546585"
                                 z3="0.510895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.792517"
                                 y3="2.309321"
                                 z3="2.742574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.309223"
                                 y3="2.827066"
                                 z3="1.948813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.447488"
                                 y3="2.79246"
                                 z3="-0.68357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.005459"
                                 y3="2.250297"
                                 z3="-1.589619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.120908"
                                 y3="-0.034383"
                                 z3="1.937695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.58555"
                                 y3="0.529865"
                                 z3="2.795072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.780822"
                                 y3="0.444052"
                                 z3="-1.411234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.232884"
                                 y3="-0.05707"
                                 z3="-0.662489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.725333"
                                 y3="-1.73479"
                                 z3="0.590682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.852766"
                                 y3="-1.043212"
                                 z3="1.79085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.272737"
                                 y3="0.877072"
                                 z3="1.052365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.333099"
                                 y3="0.954475"
                                 z3="0.021776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.153604"
                                 y3="-3.150414"
                                 z3="-0.695781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="8.311697"
                                 y3="0.656172"
                                 z3="-1.515061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.113719"
                                 y3="-3.461695"
                                 z3="-2.223859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.78958"
                                 y3="2.820695"
                                 z3="-1.545268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="8.702538"
                                 y3="-1.558301"
                                 z3="-2.639348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.575511"
                                 y3="-1.469776"
                                 z3="0.901873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.392761"
                                 y3="-0.148595"
                                 z3="-1.119597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.103639"
                                 y3="-1.57564"
                                 z3="2.676557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.502185"
                                 y3="-2.467235"
                                 z3="1.221218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.332453"
                                 y3="-1.843628"
                                 z3="2.448514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.495851"
                                 y3="-3.267718"
                                 z3="-0.735455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-8.09333"
                                 y3="-2.37158"
                                 z3="0.709211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a42" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a50" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 25 Cl 2 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">425.1596999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H25Cl2N3O3/c1-30-20-12-19(26-21(28)13-23)18(24)11-17(20)22(29)25-16-7-9-27(10-8-16)14-15-5-3-2-4-6-15/h2-6,11-12,16,25-26H,7-10,13-14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,24,21,22,18,19,10,11,12,13,23,25,30,14,15,9,17,26,27,20,29,16,2,1,7,8,6,5,3,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,28.1,29.1/rA:55ClClO1OO1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s9;s6s10;s6s11;s6;s14;s3s7;s16;s15;s15;s4s17;s18;s19;s17;s21s22;s20;s1s23;s8s25s26;s4;s5s8;s2s29;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s18;s19;s21;s22;s23;s24;s25;s8;s28;s28;s28;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2698113 0.0433214 0.0409699</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= 325 327 327 327 327 MxSgAt= 55 MxSgA2= 55.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 28441 NPrTT= 142481 LenC2= 20558 LenP2D= 60907.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 366 RedAO= T EigKep= 2.70D-04 NBF= 366</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 323 323 323 323 325 MxSgAt= 55 MxSgA2= 55.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.02261202238</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.30171859034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.720893432041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.13185924062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.830140650281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.51475460160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.382895360975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.54624935851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031494756914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.57342909516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027179736649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.57651245228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003083357125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.57694434945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000431897164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.57701608201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071732565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.57702132932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005247311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.57697285173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000048477597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.57698237036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009518632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.57697595346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006416901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.57698399390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008040446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.57698425009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000256188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.57698425253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.57698425286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.57698425296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.57698425292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2161.57698425</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.155040906402e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.125119750587e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.849228991183e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      424920 IEndB=      424920 NGot=   939524096 MDV=   939250139</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939250139 LenY=   939115742</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.25287845e-01 -1.16229345e-01 1.31667358e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="55">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="55">17 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">-0.038254190 0.021565135 0.011206123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029754874 -0.004056722 -0.035792581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009414150 0.044577433 -0.045220942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028801096 -0.014784274 0.020840838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035937575 -0.030990822 -0.010282051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000728078 0.003650251 0.002447872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018245418 0.000463376 0.000479243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009688425 -0.002518048 0.005103873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008567054 0.010170454 -0.004688687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000739231 -0.000458080 0.003182323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005364732 -0.001219459 -0.003060818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004856862 0.013288991 -0.002194501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002323788 0.013772074 -0.010746836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013872449 -0.004402444 0.009633574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016523537 0.000609567 0.005877493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005422402 -0.030648159 0.036889033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010068227 0.004601061 0.007802400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006449849 0.004897535 0.005281570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002090859 -0.006984850 -0.006465618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025119033 0.006731422 0.004290323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009507358 0.004608789 0.004275407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000203634 -0.006579305 -0.009875644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003553837 0.004703441 0.000345341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010735648 -0.003794468 -0.006741904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020966304 -0.003424640 -0.006799842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029677714 -0.001441872 -0.008884172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005824061 -0.025204103 0.000499459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004127166 -0.004954024 -0.017263248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023324863 0.029846072 0.012861851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012667914 0.003877373 0.031624274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003379114 0.004395010 -0.003529356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004875223 0.002976411 0.003872964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004366281 0.001513539 -0.002137671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005099704 0.003033692 -0.000577364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004708368 -0.000017981 -0.003916193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013274815 -0.009511897 0.005589008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004243352 -0.002232675 0.004282286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007276550 -0.005284785 0.000223060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011566243 -0.009767338 0.002997599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009623588 -0.009183699 -0.003287568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001369309 0.006251023 0.004881288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002201437 -0.004610829 0.001813690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002063399 0.003866389 0.005232441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006726660 -0.002029731 -0.000183417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006137872 0.001906485 0.002383202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000030863 -0.004090826 -0.005535516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000013976 0.003854504 -0.000786341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005839855 -0.002007553 -0.003087363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008672837 -0.007224253 0.002081166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006208755 0.002125439 0.001106708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006798269 -0.004013847 -0.005017743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000762936 0.006632201 -0.006800313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004543593 -0.002643536 0.002299997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001392203 -0.003246504 0.000061655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004703702 0.003409058 0.003409629</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045220942</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012310220</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.63621466186</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.63622696164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012299786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.63622695565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000005995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.63622699003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.63622700733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.63622701017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.63622701030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.63622701031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-2161.63622701</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.152936799925e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.116367589960e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.806789847658e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      424920 IEndB=      424920 NGot=   939524096 MDV=   939250139</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939250139 LenY=   939115742</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="366">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366</array>
                     <array dataType="xsd:string" dictRef="x:label" size="366">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="366">-100.721946 -100.718812 -18.824885 -18.773666 -18.722511 -14.072394 -14.012652 -13.992425 -10.042923 -9.996947 -9.995563 -9.990116 -9.986796 -9.979544 -9.972891 -9.935945 -9.934519 -9.928653 -9.927760 -9.926625 -9.926519 -9.913129 -9.911644 -9.904732 -9.903436 -9.903120 -9.902982 -9.900013 -9.897612 -9.887259 -9.200838 -9.197420 -7.026471 -7.023120 -7.012984 -7.012542 -7.010006 -7.008926 -0.997142 -0.986601 -0.935955 -0.899396 -0.850723 -0.832647 -0.821331 -0.795888 -0.779859 -0.772820 -0.727890 -0.714275 -0.698546 -0.686073 -0.682907 -0.673251 -0.670115 -0.654248 -0.626773 -0.611102 -0.578722 -0.569178 -0.566459 -0.549106 -0.542631 -0.535498 -0.521920 -0.519055 -0.498911 -0.486645 -0.461369 -0.460537 -0.458342 -0.455786 -0.445954 -0.441628 -0.436615 -0.421030 -0.416023 -0.412423 -0.407770 -0.405928 -0.398755 -0.397045 -0.395896 -0.393200 -0.387603 -0.382144 -0.377404 -0.369593 -0.367543 -0.360324 -0.356868 -0.354515 -0.352266 -0.342173 -0.337511 -0.333522 -0.326931 -0.321834 -0.310853 -0.308338 -0.301502 -0.301007 -0.297518 -0.295260 -0.293826 -0.288756 -0.281657 -0.279483 -0.278078 -0.268712 -0.239713 -0.233230 -0.223195 -0.216870 -0.211435 -0.207909 -0.199280 -0.169655 -0.090458 -0.056412 -0.051104 -0.043169 -0.036352 -0.035080 -0.034158 0.013381 0.018054 0.058199 0.067373 0.079108 0.086290 0.088273 0.093728 0.094599 0.103383 0.103829 0.107476 0.112239 0.114225 0.119831 0.125467 0.125988 0.131942 0.134582 0.143144 0.146176 0.148382 0.149031 0.154837 0.155625 0.159034 0.160143 0.160728 0.162701 0.170048 0.173557 0.178110 0.181756 0.184592 0.188972 0.190390 0.197242 0.202470 0.207331 0.211530 0.212745 0.219192 0.225540 0.231160 0.232357 0.235978 0.237953 0.244197 0.247542 0.256773 0.257305 0.259831 0.264156 0.269972 0.273920 0.277481 0.279754 0.282450 0.287041 0.291880 0.294738 0.304592 0.311496 0.314257 0.317273 0.324845 0.326593 0.332565 0.338297 0.341123 0.343600 0.345210 0.351465 0.354564 0.355522 0.359744 0.362162 0.366746 0.371566 0.374648 0.377131 0.384652 0.392027 0.399935 0.403398 0.406432 0.408333 0.409751 0.415846 0.418920 0.420929 0.426706 0.436969 0.443544 0.448644 0.450335 0.455673 0.474446 0.477708 0.479449 0.481438 0.486358 0.502979 0.510514 0.514416 0.517969 0.522066 0.533822 0.534542 0.540880 0.549655 0.562833 0.571117 0.588270 0.592859 0.594950 0.599006 0.608464 0.618352 0.624965 0.633872 0.634610 0.636686 0.654860 0.666330 0.680500 0.685904 0.692115 0.700727 0.715985 0.721214 0.731458 0.743541 0.747790 0.755483 0.757916 0.764885 0.785128 0.799797 0.803033 0.821980 0.825221 0.829945 0.848458 0.864258 0.869727 0.879809 0.883948 0.903176 0.908887 0.913159 0.924062 0.930118 0.937023 0.959167 0.972157 0.974877 0.977555 0.996675 1.003120 1.011116 1.015274 1.025476 1.037406 1.039416 1.047138 1.052254 1.054000 1.061052 1.071232 1.073405 1.082138 1.108379 1.115997 1.131341 1.137319 1.150588 1.156321 1.158110 1.170279 1.175634 1.190820 1.193286 1.204377 1.242771 1.248227 1.262410 1.266020 1.315238 1.333362 1.347236 1.363839 1.364873 1.388162 1.405963 1.446040 1.481425 1.494022 1.518367 1.602803 1.669828 1.736916 1.779676 5.861568 5.871460 5.887700 5.898588 5.905510 5.927096 8.680620 8.847098 22.264697 22.332627 22.373025 22.491414 22.497158 22.508132 22.539830 22.553171 22.559623 22.588486 22.595763 22.599043 22.605859 22.634467 22.661848 22.672622 22.677587 22.682273 22.698004 22.707391 22.779748 22.780397 31.470242 31.538157 31.554344 41.513690 41.531435 41.585472 217.559874 217.753254</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="366">137.016856 137.017072 29.116644 29.117433 29.117777 22.044151 22.044103 22.048888 15.957972 15.956662 15.955589 15.955738 15.956123 15.954675 15.958279 15.952942 15.959539 15.952995 15.952330 15.958122 15.957238 15.957979 15.955274 15.955951 15.955889 15.956235 15.955056 15.956490 15.954508 15.956532 21.398345 21.398445 20.479574 20.480032 20.496963 20.498192 20.496736 20.498455 2.533514 2.444307 2.421692 2.114569 1.735387 2.051945 2.027332 2.525868 2.251033 1.498137 1.681568 1.704066 1.923955 1.601604 1.479791 2.018910 1.610047 1.866945 1.616070 1.654106 1.602696 1.426172 1.588496 1.594451 1.461837 1.586261 1.623820 1.476474 1.412203 1.507610 1.644457 1.735412 1.046722 1.072032 1.579310 1.326886 1.193903 1.252976 1.249867 1.298028 1.232462 1.494994 1.183205 1.769448 1.208340 1.412313 1.245102 1.644026 2.306305 1.218006 1.256263 1.424586 1.423010 1.667679 1.308011 1.481760 2.053617 1.334467 1.590524 1.415281 1.173880 1.451788 1.610231 1.881459 1.640248 1.797448 1.811373 2.387953 1.557122 2.088305 1.598499 1.869893 2.438008 1.560935 1.128759 1.192538 1.886156 1.986114 2.337418 1.658630 1.820041 2.609441 1.659608 2.124787 1.370466 1.395326 2.728903 1.942947 2.071266 1.286560 1.661849 1.355239 1.126699 1.581716 1.478801 1.283250 1.893836 1.712415 1.584083 1.279864 1.274221 1.578911 1.433036 1.492603 1.221061 1.214590 1.268472 1.307428 1.386713 1.213536 1.426365 1.617382 1.475963 1.364143 1.488391 1.334316 1.451684 1.692841 1.424781 1.556934 1.587195 1.556029 1.954381 1.523002 1.396963 1.471826 1.224576 1.150525 1.314911 1.405058 1.325861 2.199327 1.222229 1.665383 1.293273 1.698127 1.374935 1.388023 1.322595 1.484560 1.325031 1.464192 1.496437 1.454405 1.425329 1.561943 1.712885 1.539446 1.832287 1.372844 1.409266 1.427649 1.891264 1.445597 1.670431 1.966708 1.635478 1.843127 1.844610 1.790261 1.943804 1.830822 1.897282 1.868034 2.688721 1.878120 2.022220 1.642907 1.692565 2.253830 2.343871 1.778979 1.738368 1.920677 1.983231 2.052925 1.946622 2.373993 2.061446 2.237112 1.911402 2.209887 2.224666 2.284378 2.290221 2.144120 3.167615 2.244982 1.921620 2.017615 1.978511 1.885318 2.182353 1.914201 2.034973 2.644247 2.768029 2.054848 2.347627 2.082019 2.532276 2.696740 2.747318 2.079163 2.095591 2.515273 2.375052 2.680878 2.790398 2.538777 2.818079 1.984941 3.020736 2.679914 3.055644 2.514974 2.562137 2.856410 2.571597 2.409957 2.708193 2.600464 2.591215 2.575415 2.526703 2.622195 2.518443 2.772748 2.934074 2.643020 2.483222 2.620368 2.725437 2.874976 2.893504 2.819901 2.852260 2.886521 2.918984 2.862223 2.804751 2.746129 2.787307 2.943451 2.880140 2.955504 2.918785 2.909884 2.895795 3.162703 2.788062 2.842300 2.903697 2.821456 2.662172 2.828378 2.777203 2.951922 2.810848 2.841484 2.800486 2.841342 2.821436 2.819336 2.818088 2.717153 2.744694 2.702040 2.758130 3.571193 2.958304 2.943326 2.947769 2.707422 3.079520 3.093477 2.824141 2.935355 3.017497 3.097168 3.163421 3.474945 3.462655 2.960047 2.906294 3.718408 4.051392 4.975199 5.156548 5.357516 16.516714 16.518372 16.565480 16.554794 16.542735 16.520042 34.783351 34.881607 57.409707 57.407261 57.408351 57.396386 57.407844 57.406105 57.411515 57.385189 57.406279 57.406996 57.409640 57.399533 57.403646 57.402911 57.380422 57.381713 57.393017 57.393652 57.393107 57.400056 57.384809 57.381427 80.072474 80.071691 80.074181 105.845598 105.841503 105.843237 561.773218 561.988843</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.152936799925D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT24000S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-15T00:08:12.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="366">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                            dictRef="x:d"
                            size="3">7.17230948e-02 -1.77361337e+00 1.25020696e+00</array>
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                        x3="1.45647588"
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                        z3="0.51089505"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.79251735"
                        y3="2.30932105"
                        z3="2.74257357"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.30922262"
                        y3="2.82706566"
                        z3="1.94881325"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.44748756"
                        y3="2.79246027"
                        z3="-0.68356962"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.00545927"
                        y3="2.25029696"
                        z3="-1.58961942"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.12090811"
                        y3="-0.03438312"
                        z3="1.93769513"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.58554959"
                        y3="0.52986519"
                        z3="2.79507167"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.78082157"
                        y3="0.44405197"
                        z3="-1.41123359"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.23288417"
                        y3="-0.05707004"
                        z3="-0.66248873"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.72533298"
                        y3="-1.73479031"
                        z3="0.59068207"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.85276645"
                        y3="-1.04321242"
                        z3="1.79085043"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.27273727"
                        y3="0.87707178"
                        z3="1.05236469"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.33309899"
                        y3="0.95447544"
                        z3="0.02177621"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.15360364"
                        y3="-3.15041408"
                        z3="-0.69578054"/>
                  <atom elementType="H"
                        id="a45"
                        x3="8.31169725"
                        y3="0.65617158"
                        z3="-1.51506096"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.11371941"
                        y3="-3.46169529"
                        z3="-2.22385928"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.78957969"
                        y3="2.8206952"
                        z3="-1.54526846"/>
                  <atom elementType="H"
                        id="a48"
                        x3="8.70253805"
                        y3="-1.5583014"
                        z3="-2.63934781"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.5755115"
                        y3="-1.4697756"
                        z3="0.90187305"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.39276054"
                        y3="-0.14859534"
                        z3="-1.11959733"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.10363887"
                        y3="-1.57564034"
                        z3="2.67655707"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.50218531"
                        y3="-2.46723455"
                        z3="1.22121783"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.33245272"
                        y3="-1.84362796"
                        z3="2.44851436"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-7.49585148"
                        y3="-3.26771801"
                        z3="-0.73545509"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-8.09333002"
                        y3="-2.37158011"
                        z3="0.70921085"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a42" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a50" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">425.1596999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H25Cl2N3O3/c1-30-20-12-19(26-21(28)13-23)18(24)11-17(20)22(29)25-16-7-9-27(10-8-16)14-15-5-3-2-4-6-15/h2-6,11-12,16,25-26H,7-10,13-14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,24,21,22,18,19,10,11,12,13,23,25,30,14,15,9,17,26,27,20,29,16,2,1,7,8,6,5,3,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,28.1,29.1/rA:55ClClO1OO1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s9;s6s10;s6s11;s6;s14;s3s7;s16;s15;s15;s4s17;s18;s19;s17;s21s22;s20;s1s23;s8s25s26;s4;s5s8;s2s29;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s18;s19;s21;s22;s23;s24;s25;s8;s28;s28;s28;s30;s30;/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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000042492</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">159</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H25Cl2N3O3)]</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="-5.54676"
                        y3="1.9438"
                        z3="-2.11379"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-8.56213"
                        y3="-1.16457"
                        z3="-1.35796"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.56915"
                        y3="3.24484"
                        z3="-0.96538"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.09161"
                        y3="-0.37641"
                        z3="1.23326"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.41237"
                        y3="-2.54911"
                        z3="0.81983"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.83354"
                        y3="0.42588"
                        z3="0.70043"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.40288"
                        y3="1.74729"
                        z3="0.52339"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-5.7025"
                        y3="-0.63036"
                        z3="-0.52483"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.69315"
                        y3="2.46814"
                        z3="0.55931"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.44782"
                        y3="2.13901"
                        z3="1.86726"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.58272"
                        y3="2.10213"
                        z3="-0.65987"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.98185"
                        y3="0.6904"
                        z3="1.88191"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.09599"
                        y3="0.65382"
                        z3="-0.5711"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.46821"
                        y3="-0.91152"
                        z3="0.75838"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.62509"
                        y3="-1.07713"
                        z3="-0.22348"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.64341"
                        y3="2.18655"
                        z3="-0.25387"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.91699"
                        y3="1.36551"
                        z3="-0.23547"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.52391"
                        y3="-0.00766"
                        z3="-0.46678"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.8487"
                        y3="-2.31849"
                        z3="-0.86771"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.14937"
                        y3="0.13943"
                        z3="0.4599"/>
                  <atom elementType="C"
                        id="a21"
                        x3="7.62563"
                        y3="-0.17927"
                        z3="-1.33322"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.9541"
                        y3="-2.4954"
                        z3="-1.73173"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.98116"
                        y3="1.88372"
                        z3="-1.01246"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.84727"
                        y3="-1.4252"
                        z3="-1.96716"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.38763"
                        y3="-0.53271"
                        z3="0.37691"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.20743"
                        y3="1.22323"
                        z3="-1.09418"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.44103"
                        y3="0.00264"
                        z3="-0.40575"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.28673"
                        y3="-1.65232"
                        z3="1.93613"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.1114"
                        y3="-1.81066"
                        z3="0.0576"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-7.5362"
                        y3="-2.28889"
                        z3="-0.23538"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.45648"
                        y3="3.54659"
                        z3="0.5109"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.79252"
                        y3="2.30932"
                        z3="2.74257"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.30922"
                        y3="2.82707"
                        z3="1.94881"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.44749"
                        y3="2.79246"
                        z3="-0.68357"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.00546"
                        y3="2.2503"
                        z3="-1.58962"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.12091"
                        y3="-0.03438"
                        z3="1.9377"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.58555"
                        y3="0.52987"
                        z3="2.79507"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.78082"
                        y3="0.44405"
                        z3="-1.41123"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.23288"
                        y3="-0.05707"
                        z3="-0.66249"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.72533"
                        y3="-1.73479"
                        z3="0.59068"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.85277"
                        y3="-1.04321"
                        z3="1.79085"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.27274"
                        y3="0.87707"
                        z3="1.05236"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.3331"
                        y3="0.95448"
                        z3="0.02178"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.1536"
                        y3="-3.15041"
                        z3="-0.69578"/>
                  <atom elementType="H"
                        id="a45"
                        x3="8.3117"
                        y3="0.65617"
                        z3="-1.51506"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.11372"
                        y3="-3.4617"
                        z3="-2.22386"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.78958"
                        y3="2.8207"
                        z3="-1.54527"/>
                  <atom elementType="H"
                        id="a48"
                        x3="8.70254"
                        y3="-1.5583"
                        z3="-2.63935"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.57551"
                        y3="-1.46978"
                        z3="0.90187"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.39276"
                        y3="-0.1486"
                        z3="-1.1196"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.10364"
                        y3="-1.57564"
                        z3="2.67656"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.50219"
                        y3="-2.46724"
                        z3="1.22122"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.33245"
                        y3="-1.84363"
                        z3="2.44851"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-7.49585"
                        y3="-3.26772"
                        z3="-0.73546"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-8.09333"
                        y3="-2.37158"
                        z3="0.70921"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a42" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a50" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
               </bondArray>
               <formula concise="C 22 H 25 Cl 2 N 3 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">425.1596999999997</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/C22H25Cl2N3O3/c1-30-20-12-19(26-21(28)13-23)18(24)11-17(20)22(29)25-16-7-9-27(10-8-16)14-15-5-3-2-4-6-15/h2-6,11-12,16,25-26H,7-10,13-14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,24,21,22,18,19,10,11,12,13,23,25,30,14,15,9,17,26,27,20,29,16,2,1,7,8,6,5,3,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,28.1,29.1/rA:55ClClO1OO1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s9;s6s10;s6s11;s6;s14;s3s7;s16;s15;s15;s4s17;s18;s19;s17;s21s22;s20;s1s23;s8s25s26;s4;s5s8;s2s29;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s18;s19;s21;s22;s23;s24;s25;s8;s28;s28;s28;s30;s30;/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-21390.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=000042492-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">000042492</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000207 0.000046 0.077502 0.023315</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.233108e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3042.3130559891</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">366</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">844</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">366</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">118</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">118</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H25Cl2N3O3</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="-5.013011"
                                 y3="2.047246"
                                 z3="-1.556681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-8.044628"
                                 y3="-1.082789"
                                 z3="-0.97541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.011928"
                                 y3="3.1954"
                                 z3="-0.452214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.492803"
                                 y3="-0.593202"
                                 z3="1.448343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.851065"
                                 y3="-2.678731"
                                 z3="0.982872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.424691"
                                 y3="0.200679"
                                 z3="0.837879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.007469"
                                 y3="1.567458"
                                 z3="0.875433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-5.155497"
                                 y3="-0.650294"
                                 z3="-0.186166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.307318"
                                 y3="2.269412"
                                 z3="0.933314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.095269"
                                 y3="1.823158"
                                 z3="2.18574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.156499"
                                 y3="1.998674"
                                 z3="-0.338423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.610993"
                                 y3="0.373095"
                                 z3="2.062379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.653622"
                                 y3="0.542858"
                                 z3="-0.38731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.043673"
                                 y3="-1.143265"
                                 z3="0.764001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.169453"
                                 y3="-1.237141"
                                 z3="-0.262479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.055194"
                                 y3="2.081565"
                                 z3="0.169563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.338066"
                                 y3="1.275017"
                                 z3="0.156856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="7.07441"
                                 y3="-0.160212"
                                 z3="-0.44164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.35848"
                                 y3="-2.421822"
                                 z3="-1.015348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.565839"
                                 y3="-0.003012"
                                 z3="0.753153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="8.148321"
                                 y3="-0.269245"
                                 z3="-1.352018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.436064"
                                 y3="-2.536386"
                                 z3="-1.923871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.417587"
                                 y3="1.867951"
                                 z3="-0.541559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="8.335619"
                                 y3="-1.459331"
                                 z3="-2.09496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.814448"
                                 y3="-0.652984"
                                 z3="0.650944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.654031"
                                 y3="1.229354"
                                 z3="-0.641886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.883151"
                                 y3="-0.042605"
                                 z3="-0.052004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-0.683745"
                                 y3="-1.921903"
                                 z3="2.046803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.562392"
                                 y3="-1.871354"
                                 z3="0.306774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.001052"
                                 y3="-2.308457"
                                 z3="0.017319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.083113"
                                 y3="3.350463"
                                 z3="0.982975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.467798"
                                 y3="1.925578"
                                 z3="3.091495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.967374"
                                 y3="2.492986"
                                 z3="2.299136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.028948"
                                 y3="2.679631"
                                 z3="-0.329766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.554508"
                                 y3="2.230831"
                                 z3="-1.234707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.742855"
                                 y3="-0.344936"
                                 z3="2.082669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.23877"
                                 y3="0.129752"
                                 z3="2.940316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.31112"
                                 y3="0.397852"
                                 z3="-1.26223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.779237"
                                 y3="-0.148868"
                                 z3="-0.512373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.285819"
                                 y3="-1.941749"
                                 z3="0.549875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.456237"
                                 y3="-1.365714"
                                 z3="1.76975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.881606"
                                 y3="0.657016"
                                 z3="1.33291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.910099"
                                 y3="0.759087"
                                 z3="0.131681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.6581"
                                 y3="-3.258126"
                                 z3="-0.893363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="8.839429"
                                 y3="0.571493"
                                 z3="-1.483311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.569044"
                                 y3="-3.459201"
                                 z3="-2.50017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.229578"
                                 y3="2.844603"
                                 z3="-0.999074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="9.169308"
                                 y3="-1.543897"
                                 z3="-2.801253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.998989"
                                 y3="-1.629101"
                                 z3="1.100522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.856489"
                                 y3="-0.112918"
                                 z3="-0.717345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.477844"
                                 y3="-1.899715"
                                 z3="2.815165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.930173"
                                 y3="-2.671206"
                                 z3="1.272584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.282441"
                                 y3="-2.165622"
                                 z3="2.512489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.987672"
                                 y3="-3.241868"
                                 z3="-0.564379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-7.53162"
                                 y3="-2.464989"
                                 z3="0.967836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a42" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a50" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 25 Cl 2 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">425.1596999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H25Cl2N3O3/c1-30-20-12-19(26-21(28)13-23)18(24)11-17(20)22(29)25-16-7-9-27(10-8-16)14-15-5-3-2-4-6-15/h2-6,11-12,16,25-26H,7-10,13-14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,24,21,22,18,19,10,11,12,13,23,25,30,14,15,9,17,26,27,20,29,16,2,1,7,8,6,5,3,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,28.1,29.1/rA:55ClClO1OO1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s9;s6s10;s6s11;s6;s14;s3s7;s16;s15;s15;s4s17;s18;s19;s17;s21s22;s20;s1s23;s8s25s26;s4;s5s8;s2s29;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s18;s19;s21;s22;s23;s24;s25;s8;s28;s28;s28;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2698113 0.0433214 0.0409699</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 28441 NPrTT= 142481 LenC2= 20558 LenP2D= 60907.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 366 RedAO= T EigKep= 2.70D-04 NBF= 366</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 323 323 323 323 323 MxSgAt= 55 MxSgA2= 55.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.11846815624</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.05332693622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.065141220014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.11722498061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.063898044384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.57163696924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.454411988634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.58109358805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009456618807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.63109875353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050005165484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.63468982628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003591072753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.63565637917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000966552881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.63591318180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000256802634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.63601413557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000100953772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.63609392682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079791253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.63609898372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005056897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.63620524729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106263574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.63621563146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010384170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.63621210984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003521621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.63621620592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004096078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.63621637086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000164940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.63621637601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.63621637631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.63621637631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2161.63621637635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</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">-2161.63621638</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.152936713290e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.116367581493e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.806789829273e+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=      425524 IEndB=      425524 NGot=   939524096 MDV=   939249535</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939249535 LenY=   939115138</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=    55.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     56 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523176 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 600000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 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 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 0 Test12= 2.93D-14 1.00D-09 XBig12= 6.40D+02 1.23D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 165 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 1 Test12= 2.93D-14 1.00D-09 XBig12= 2.09D+02 2.38D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 2 Test12= 2.93D-14 1.00D-09 XBig12= 1.05D+00 1.09D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 3 Test12= 2.93D-14 1.00D-09 XBig12= 7.92D-04 3.50D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">116 vectors produced by pass 4 Test12= 2.93D-14 1.00D-09 XBig12= 2.93D-07 5.22D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 2.93D-14 1.00D-09 XBig12= 2.98D-11 8.55D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.93D-14 1.00D-09 XBig12= 1.14D-14 1.61D-08.</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 795 with 168 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 302.59 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">411.842 21.808 282.846 8.883 -22.501 213.095</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">614.324 45.864 577.239 33.063 -88.717 393.987</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">PT11181.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-15T00:55:05.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="118">-100.72195 -100.71881 -18.82489 -18.77367 -18.72250 -14.07239 -14.01264 -13.99243 -10.04292 -9.99695 -9.99557 -9.99012 -9.98679 -9.97954 -9.97289 -9.93595 -9.93452 -9.92866 -9.92777 -9.92663 -9.92652 -9.91313 -9.91165 -9.90473 -9.90343 -9.90312 -9.90298 -9.90002 -9.89761 -9.88726 -9.20084 -9.19742 -7.02647 -7.02312 -7.01298 -7.01254 -7.01001 -7.00893 -0.99714 -0.98660 -0.93595 -0.89939 -0.85072 -0.83265 -0.82133 -0.79589 -0.77986 -0.77281 -0.72789 -0.71428 -0.69854 -0.68608 -0.68291 -0.67325 -0.67012 -0.65425 -0.62677 -0.61110 -0.57872 -0.56918 -0.56646 -0.54911 -0.54263 -0.53550 -0.52192 -0.51905 -0.49891 -0.48665 -0.46137 -0.46054 -0.45833 -0.45579 -0.44595 -0.44163 -0.43662 -0.42103 -0.41602 -0.41242 -0.40777 -0.40593 -0.39875 -0.39705 -0.39590 -0.39320 -0.38760 -0.38214 -0.37741 -0.36959 -0.36754 -0.36033 -0.35687 -0.35452 -0.35227 -0.34217 -0.33751 -0.33352 -0.32693 -0.32183 -0.31086 -0.30834 -0.30150 -0.30101 -0.29752 -0.29526 -0.29383 -0.28876 -0.28166 -0.27948 -0.27808 -0.26871 -0.23972 -0.23323 -0.22319 -0.21687 -0.21143 -0.20790 -0.19928 -0.16966</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="248">-0.09046 -0.05641 -0.05110 -0.04317 -0.03635 -0.03508 -0.03416 0.01337 0.01806 0.05820 0.06738 0.07911 0.08629 0.08827 0.09373 0.09460 0.10339 0.10382 0.10748 0.11224 0.11422 0.11983 0.12547 0.12599 0.13195 0.13459 0.14314 0.14618 0.14838 0.14901 0.15484 0.15562 0.15904 0.16014 0.16073 0.16270 0.17005 0.17356 0.17811 0.18176 0.18459 0.18897 0.19039 0.19724 0.20247 0.20733 0.21149 0.21274 0.21919 0.22554 0.23116 0.23236 0.23603 0.23795 0.24420 0.24754 0.25676 0.25729 0.25983 0.26417 0.26998 0.27392 0.27747 0.27975 0.28245 0.28702 0.29188 0.29473 0.30459 0.31150 0.31426 0.31730 0.32487 0.32659 0.33256 0.33829 0.34112 0.34360 0.34521 0.35147 0.35457 0.35552 0.35975 0.36217 0.36674 0.37157 0.37464 0.37713 0.38464 0.39203 0.39993 0.40340 0.40642 0.40829 0.40974 0.41587 0.41893 0.42091 0.42668 0.43696 0.44351 0.44863 0.45030 0.45565 0.47446 0.47771 0.47944 0.48144 0.48635 0.50298 0.51051 0.51439 0.51796 0.52207 0.53381 0.53454 0.54087 0.54963 0.56283 0.57112 0.58826 0.59285 0.59495 0.59901 0.60846 0.61835 0.62494 0.63387 0.63460 0.63670 0.65487 0.66638 0.68051 0.68590 0.69210 0.70074 0.71598 0.72121 0.73144 0.74353 0.74778 0.75548 0.75791 0.76487 0.78513 0.79981 0.80302 0.82198 0.82522 0.82994 0.84845 0.86425 0.86972 0.87981 0.88394 0.90318 0.90889 0.91316 0.92405 0.93010 0.93703 0.95916 0.97217 0.97487 0.97755 0.99667 1.00312 1.01112 1.01527 1.02548 1.03740 1.03942 1.04713 1.05226 1.05400 1.06105 1.07124 1.07340 1.08214 1.10838 1.11597 1.13131 1.13733 1.15059 1.15633 1.15811 1.17028 1.17564 1.19082 1.19326 1.20440 1.24276 1.24822 1.26241 1.26603 1.31524 1.33336 1.34723 1.36383 1.36488 1.38816 1.40597 1.44606 1.48142 1.49401 1.51838 1.60280 1.66982 1.73690 1.77965 5.86151 5.87149 5.88769 5.89859 5.90551 5.92709 8.68062 8.84708 22.26469 22.33263 22.37303 22.49142 22.49716 22.50813 22.53983 22.55317 22.55963 22.58848 22.59576 22.59904 22.60586 22.63447 22.66184 22.67262 22.67758 22.68227 22.69800 22.70739 22.77974 22.78040 31.47025 31.53816 31.55435 41.51368 41.53143 41.58548 217.55987 217.75325</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="55">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="55">Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="55">-0.043545 -0.055929 -0.299130 -0.339211 -0.258168 -0.078322 -0.425036 -0.431645 -0.066664 -0.456338 -0.431916 -0.385485 -0.386663 -0.475286 0.449278 0.154182 0.119211 -0.378829 -0.448318 0.291815 -0.227587 -0.221216 -0.354798 -0.245804 -0.485724 -0.462676 0.694277 -0.525897 0.258082 -0.675633 0.269168 0.209969 0.214193 0.211792 0.238664 0.157490 0.221044 0.238565 0.193370 0.189418 0.219640 0.369987 0.264156 0.230039 0.224691 0.224026 0.308704 0.227227 0.323680 0.337195 0.240535 0.240216 0.240363 0.299374 0.299469</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.043545 -0.055929 -0.299130 -0.339211 -0.258168 -0.078322 -0.055049 -0.094450 0.202504 -0.032176 0.018540 -0.006951 0.045271 -0.066228 0.449278 0.154182 0.119211 -0.114673 -0.218280 0.291815 -0.002896 0.002810 -0.046093 -0.018578 -0.162044 -0.462676 0.694277 0.195218 0.258082 -0.076790</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">8.52388343e-02 -1.87348645e+00 1.09371502e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.11841842e+02 2.18079269e+01 2.82845624e+02 8.88314582e+00 -2.25012477e+01 2.13095297e+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">-8.7165 -2.7785 -0.0011 0.0013 0.0020 1.7897 7.9978 10.7438 24.3498</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="159">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="159">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="159">5.6158 10.5028 24.3102 29.2678 34.2459 40.8297 53.4310 58.5685 68.4203 78.0593 83.3967 93.1349 112.4962 128.2618 141.9579 164.8877 171.3261 196.9255 202.4832 216.0846 220.2936 240.4019 250.2495 266.3910 287.8827 306.5617 319.7522 328.5915 347.6019 364.8542 371.6819 395.1597 403.9016 405.3599 418.3895 433.3062 460.9389 463.3740 485.0238 521.0745 533.4898 556.8837 593.5919 598.9014 616.1429 618.7454 635.3342 665.7605 676.1399 693.2765 699.9553 704.9989 708.0061 737.8539 751.3370 759.0854 772.1394 794.2142 803.5744 805.0604 824.8253 859.6242 881.5115 902.5392 903.2836 908.0488 919.9038 939.0764 941.1082 955.8138 969.2619 981.8324 986.2634 989.9313 994.5405 1003.2031 1013.9492 1023.3014 1025.2471 1051.8251 1076.6439 1094.1979 1100.0283 1114.3950 1116.1657 1135.9116 1143.4508 1155.2475 1155.3882 1168.1645 1169.8888 1180.5920 1184.7978 1191.0689 1211.2436 1229.3833 1234.3168 1248.0631 1253.2371 1261.8709 1267.4779 1279.3636 1291.8277 1306.5923 1311.9047 1331.8695 1341.6854 1343.8539 1358.3423 1369.6638 1379.8737 1381.5020 1396.5240 1399.9138 1418.8182 1440.3944 1444.2956 1446.0536 1456.9917 1458.7768 1462.3856 1468.6351 1473.2968 1476.9716 1481.6064 1483.0280 1506.5319 1520.9060 1571.5694 1594.0643 1594.5087 1599.7650 1614.6692 1618.4358 2783.1143 2833.7280 2845.2514 2980.1888 2980.8100 2997.1287 3001.2215 3019.1032 3030.8203 3047.9928 3062.7478 3068.4591 3071.6679 3078.7022 3112.2880 3122.6814 3129.9849 3135.4630 3146.5003 3149.0668 3158.5434 3161.3340 3192.0592 3404.5794 3446.6959</array>
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                        y3="2.139006"
                        z3="1.86726"/>
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                        id="a11"
                        x3="2.582721"
                        y3="2.102126"
                        z3="-0.659872"/>
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                        id="a12"
                        x3="2.981852"
                        y3="0.690398"
                        z3="1.881907"/>
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                        id="a13"
                        x3="3.095994"
                        y3="0.65382"
                        z3="-0.571101"/>
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                        x3="4.46821"
                        y3="-0.911516"
                        z3="0.758379"/>
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                        id="a15"
                        x3="5.625095"
                        y3="-1.077131"
                        z3="-0.223478"/>
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                        id="a16"
                        x3="-0.643412"
                        y3="2.186548"
                        z3="-0.253872"/>
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                        id="a17"
                        x3="-1.916987"
                        y3="1.365506"
                        z3="-0.235468"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.523909"
                        y3="-0.007664"
                        z3="-0.466778"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.848702"
                        y3="-2.318492"
                        z3="-0.867711"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.14937"
                        y3="0.139426"
                        z3="0.459898"/>
                  <atom elementType="C"
                        id="a21"
                        x3="7.625634"
                        y3="-0.179266"
                        z3="-1.333218"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.954099"
                        y3="-2.495402"
                        z3="-1.731729"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.98116"
                        y3="1.883717"
                        z3="-1.012457"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.847271"
                        y3="-1.425198"
                        z3="-1.967156"/>
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                        id="a25"
                        x3="-3.387629"
                        y3="-0.532708"
                        z3="0.376912"/>
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                        id="a26"
                        x3="-4.207433"
                        y3="1.223231"
                        z3="-1.094178"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.441033"
                        y3="0.002641"
                        z3="-0.405754"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.286726"
                        y3="-1.652322"
                        z3="1.936125"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.111403"
                        y3="-1.810661"
                        z3="0.057596"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-7.536201"
                        y3="-2.288888"
                        z3="-0.235383"/>
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                        id="a31"
                        x3="1.456476"
                        y3="3.546585"
                        z3="0.510895"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.792517"
                        y3="2.309321"
                        z3="2.742574"/>
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                        id="a33"
                        x3="3.309223"
                        y3="2.827066"
                        z3="1.948813"/>
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                        id="a34"
                        x3="3.447488"
                        y3="2.79246"
                        z3="-0.68357"/>
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                        id="a35"
                        x3="2.005459"
                        y3="2.250297"
                        z3="-1.589619"/>
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                        id="a36"
                        x3="2.120908"
                        y3="-0.034383"
                        z3="1.937695"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.58555"
                        y3="0.529865"
                        z3="2.795072"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.780822"
                        y3="0.444052"
                        z3="-1.411234"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.232884"
                        y3="-0.05707"
                        z3="-0.662489"/>
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                        id="a40"
                        x3="3.725333"
                        y3="-1.73479"
                        z3="0.590682"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.852766"
                        y3="-1.043212"
                        z3="1.79085"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.272737"
                        y3="0.877072"
                        z3="1.052365"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.333099"
                        y3="0.954475"
                        z3="0.021776"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.153604"
                        y3="-3.150414"
                        z3="-0.695781"/>
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                        id="a45"
                        x3="8.311697"
                        y3="0.656172"
                        z3="-1.515061"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.113719"
                        y3="-3.461695"
                        z3="-2.223859"/>
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                        id="a47"
                        x3="-2.78958"
                        y3="2.820695"
                        z3="-1.545268"/>
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                        id="a48"
                        x3="8.702538"
                        y3="-1.558301"
                        z3="-2.639348"/>
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                        id="a49"
                        x3="-3.575511"
                        y3="-1.469776"
                        z3="0.901873"/>
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                        id="a50"
                        x3="-6.392761"
                        y3="-0.148595"
                        z3="-1.119597"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.103639"
                        y3="-1.57564"
                        z3="2.676557"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.502185"
                        y3="-2.467235"
                        z3="1.221218"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.332453"
                        y3="-1.843628"
                        z3="2.448514"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-7.495851"
                        y3="-3.267718"
                        z3="-0.735455"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-8.09333"
                        y3="-2.37158"
                        z3="0.709211"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a42" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a50" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">425.1596999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H25Cl2N3O3/c1-30-20-12-19(26-21(28)13-23)18(24)11-17(20)22(29)25-16-7-9-27(10-8-16)14-15-5-3-2-4-6-15/h2-6,11-12,16,25-26H,7-10,13-14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,24,21,22,18,19,10,11,12,13,23,25,30,14,15,9,17,26,27,20,29,16,2,1,7,8,6,5,3,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,28.1,29.1/rA:55ClClO1OO1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s9;s6s10;s6s11;s6;s14;s3s7;s16;s15;s15;s4s17;s18;s19;s17;s21s22;s20;s1s23;s8s25s26;s4;s5s8;s2s29;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s18;s19;s21;s22;s23;s24;s25;s8;s28;s28;s28;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
