<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000254589</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-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-7.35346"
                        y3="1.01158"
                        z3="-1.28863"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-2.60609"
                        y3="-3.02283"
                        z3="2.57548"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="6.49928"
                        y3="-2.38233"
                        z3="2.02408"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="4.56949"
                        y3="1.18987"
                        z3="-3.66782"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.7370"
                        y3="-1.92693"
                        z3="-1.82731"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.74488"
                        y3="-1.8321"
                        z3="-0.91486"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.72927"
                        y3="-0.4509"
                        z3="-0.30724"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.75279"
                        y3="-0.20777"
                        z3="0.02362"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.33577"
                        y3="0.06409"
                        z3="-0.69501"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.3307"
                        y3="0.21003"
                        z3="0.37832"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.97138"
                        y3="1.13218"
                        z3="0.20144"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.35145"
                        y3="1.2148"
                        z3="0.7192"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.70357"
                        y3="-0.03586"
                        z3="-1.32161"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.70415"
                        y3="0.24636"
                        z3="1.00052"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.38685"
                        y3="-0.88628"
                        z3="-1.00146"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.95391"
                        y3="-0.80624"
                        z3="-0.47198"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.10615"
                        y3="-0.42537"
                        z3="-0.89566"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.40505"
                        y3="-1.77102"
                        z3="0.32211"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.03964"
                        y3="-0.5422"
                        z3="0.71619"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.95312"
                        y3="0.78832"
                        z3="-1.08009"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.92819"
                        y3="2.11891"
                        z3="0.59301"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.67988"
                        y3="2.3051"
                        z3="1.58282"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.58327"
                        y3="3.15054"
                        z3="1.43282"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.25646"
                        y3="3.2492"
                        z3="1.92909"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.67889"
                        y3="0.97161"
                        z3="-0.64374"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.9868"
                        y3="-1.46456"
                        z3="1.76195"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.95528"
                        y3="-1.98842"
                        z3="1.2094"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.24807"
                        y3="0.00757"
                        z3="-2.3625"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.66305"
                        y3="-0.73018"
                        z3="-2.19737"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.00127"
                        y3="0.95933"
                        z3="-1.7263"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.70844"
                        y3="-0.45129"
                        z3="1.87375"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.92493"
                        y3="1.25979"
                        z3="1.41478"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.75325"
                        y3="-1.18515"
                        z3="-0.39918"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.1324"
                        y3="-0.66803"
                        z3="-1.98088"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.58811"
                        y3="-2.31225"
                        z3="-0.21175"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.27529"
                        y3="-2.46292"
                        z3="0.31755"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.27241"
                        y3="0.14417"
                        z3="1.56113"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.89173"
                        y3="-0.44233"
                        z3="0.00407"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.7628"
                        y3="1.51997"
                        z3="-0.86699"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.02642"
                        y3="1.39539"
                        z3="-1.22167"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.95231"
                        y3="2.02834"
                        z3="0.22564"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.69925"
                        y3="2.38034"
                        z3="1.96666"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.31638"
                        y3="3.8990"
                        z3="1.72889"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.0025"
                        y3="4.07797"
                        z3="2.58642"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.10466"
                        y3="1.76549"
                        z3="-1.15345"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.72237"
                        y3="1.20885"
                        z3="0.43622"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.7916"
                        y3="-0.97032"
                        z3="2.33505"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.08276"
                        y3="-0.82747"
                        z3="1.80665"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.13762"
                        y3="-2.14437"
                        z3="1.93848"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.81633"
                        y3="-2.70575"
                        z3="0.3783"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.13499"
                        y3="-0.6457"
                        z3="-2.27161"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.38508"
                        y3="-0.61636"
                        z3="-2.67127"/>
                  <atom elementType="H"
                        id="a53"
                        x3="0.04853"
                        y3="-2.52899"
                        z3="-1.98716"/>
                  <atom elementType="H"
                        id="a54"
                        x3="2.72392"
                        y3="-1.68445"
                        z3="-0.6412"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a53" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a54" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
               </bondArray>
               <formula concise="C20H26Cl4N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">442.03819999999973</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/C20H26Cl4N2O2/c21-5-9-25(10-6-22)13-17-15-3-1-2-4-16(15)18(20(28)19(17)27)14-26(11-7-23)12-8-24/h1-4,27-28H,5-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,21,22,25,26,27,28,17,18,19,20,13,14,11,12,9,10,15,16,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:54ClClClClOONNC3C3C3C3CCC3C3CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10s11;s7s9;s8s10;s5s9;s6s10s15;s7;s7;s8;s8;s11;s12;s21;s22s23;s1s17;s2s18;s3s19;s4s20;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-908.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=000254589.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000254589</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">35 35 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">3 3 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">25 26 27 28 15 53 16 54 13 17 18 14 19 20 11 13 15 12 14 16 12 21 22 29 30 31 32 16 25 33 34 26 35 36 27 37 38 28 39 40 23 41 24 42 24 43 44 45 46 47 48 49 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.7949 1.7986 1.7896 1.7903 1.3739 1.0025 1.369 1.0272 1.5011 1.4976 1.498 1.5034 1.4992 1.5002 1.4413 1.5078 1.3775 1.4438 1.5082 1.3776 1.4229 1.4291 1.4292 1.1183 1.1148 1.1177 1.1169 1.4437 1.5307 1.1147 1.1123 1.5304 1.1159 1.1118 1.5303 1.1132 1.115 1.5301 1.1119 1.1168 1.3742 1.0918 1.374 1.0918 1.42 1.0887 1.089 1.1044 1.1066 1.1047 1.1069 1.1065 1.1066 1.1053 1.1088</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">15 16 13 13 17 14 14 19 11 11 13 12 12 14 9 9 12 10 10 11 7 7 7 9 9 29 8 8 8 10 10 31 5 5 9 6 6 10 7 7 7 25 25 33 7 7 7 26 26 35 8 8 8 27 27 37 8 8 8 28 28 39 11 11 23 12 12 24 21 21 24 22 22 23 1 1 1 17 17 45 2 2 2 18 18 47 3 3 3 19 19 49 4 4 4 20 20 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">53 54 17 18 18 19 20 20 13 15 15 14 16 16 12 21 21 11 22 22 9 29 30 29 30 30 10 31 32 31 32 32 9 16 16 10 15 15 25 33 34 33 34 34 26 35 36 35 36 36 27 37 38 37 38 38 28 39 40 39 40 40 23 41 41 24 42 42 24 43 43 23 44 44 17 45 46 45 46 46 18 47 48 47 48 48 19 49 50 49 50 50 20 51 52 51 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">110.5503 110.9021 110.978 112.3138 112.278 111.4648 111.7554 111.9241 122.4768 118.3918 119.1242 120.2286 118.2678 121.4303 120.2905 120.8522 118.8561 120.278 121.1785 118.5428 110.938 112.4746 108.0387 109.4948 109.507 106.2387 111.0901 108.448 112.1617 108.1048 110.7862 106.0118 118.7336 119.942 121.3244 126.474 112.1089 121.4171 107.1523 110.3114 113.6606 109.3629 110.5382 105.7924 106.1387 112.6364 112.1671 110.3125 110.0234 105.6177 108.2028 113.1156 109.9356 110.4622 109.428 105.6496 107.6721 113.1506 110.083 110.856 109.3334 105.7144 121.1786 118.5896 120.2217 121.3234 118.6569 120.0195 120.0162 120.8807 119.103 120.0611 120.861 119.0776 108.0759 107.653 108.0122 112.6758 111.7761 108.4659 108.0543 107.8885 107.9097 112.2454 112.1153 108.4546 107.888 107.8514 107.9103 112.7228 112.1771 108.1016 107.9827 107.8318 107.9577 112.7905 111.7462 108.3527</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="132">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="132">53 53 54 54 17 17 17 18 18 18 13 13 13 18 18 18 13 13 13 17 17 17 19 19 19 20 20 20 14 14 14 20 20 20 14 14 14 19 19 19 13 13 15 15 11 11 11 15 15 15 11 11 13 13 14 14 16 16 12 12 12 16 16 16 12 12 14 14 9 9 21 21 9 9 12 12 10 10 11 11 5 5 9 9 7 7 7 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 8 8 8 39 39 39 40 40 40 11 11 41 41 12 12 42 42 21 21 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="132">5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="132">15 15 16 16 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 11 11 11 11 13 13 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 14 14 16 16 16 16 12 12 12 12 21 21 21 21 22 22 22 22 16 16 16 16 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 23 23 23 23 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="132">9 16 10 15 9 29 30 9 29 30 25 33 34 25 33 34 26 35 36 26 35 36 10 31 32 10 31 32 27 37 38 27 37 38 28 39 40 28 39 40 12 21 12 21 7 29 30 7 29 30 5 16 5 16 11 22 11 22 8 31 32 8 31 32 6 15 6 15 10 22 10 22 23 41 23 41 24 42 24 42 6 10 6 10 1 45 46 1 45 46 1 45 46 2 47 48 2 47 48 2 47 48 3 49 50 3 49 50 3 49 50 4 51 52 4 51 52 4 51 52 24 43 24 43 23 44 23 44 22 44 22 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="132">178.5051 -1.5782 -8.3578 171.7264 174.646 -62.331 54.605 -58.7531 64.2699 -178.7942 -90.5757 150.4624 31.842 142.8037 23.8418 -94.7786 108.9195 -11.8918 -130.8954 -125.1826 114.0061 -4.9975 -164.1264 -45.4565 71.2774 69.7956 -171.5345 -54.8006 85.0216 -37.696 -155.5239 -148.9933 88.2891 -29.5388 -144.5275 92.6112 -25.4206 89.6464 -33.2149 -151.2466 -177.1584 3.2579 1.8542 -177.7294 -72.6818 162.5925 46.4808 108.3125 -16.4132 -132.5249 178.3079 -1.6076 -2.6456 177.4389 -175.8659 3.8258 1.0654 -179.2429 -144.4059 96.7178 -19.0364 38.7617 -80.1147 164.1312 179.2801 -0.8113 -3.8272 176.0814 -1.5973 178.7029 177.9946 -1.7052 -179.0991 2.0507 1.3113 -177.5389 -178.7734 1.3976 0.9235 -178.9055 1.14 -178.7807 -178.9455 1.1339 -178.0229 63.1554 -59.2947 -58.4505 -177.2722 60.2777 57.6349 -61.1869 176.363 179.2361 60.3952 -61.9744 -58.4639 -177.3047 60.3256 57.6678 -61.173 176.4573 179.6037 -61.4238 60.8836 -56.0772 62.8953 -174.7973 59.8298 178.8023 -58.8903 -177.2138 -58.1623 64.2015 -52.9547 66.0968 -171.5394 63.2017 -177.7468 -55.383 -0.0734 -179.9319 178.7582 -1.1003 0.3154 -179.8931 -179.8579 -0.0664 -0.7525 179.4523 179.1085 -0.6867</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="132">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">295</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">324</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27966 NPrTT= 136122 LenC2= 22047 LenP2D= 65021.</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= 364 RedAO= T EigKep= 8.60D-05 NBF= 364</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364</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 295</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="156">0.00130 0.00272 0.00323 0.00350 0.00369 0.00374 0.00385 0.00441 0.00598 0.00655 0.00748 0.01173 0.01242 0.01461 0.01623 0.01657 0.01718 0.01743 0.01845 0.01959 0.01973 0.01994 0.02032 0.02073 0.02117 0.02165 0.02198 0.02257 0.02275 0.02611 0.04209 0.04301 0.04467 0.04552 0.04796 0.05118 0.05281 0.05345 0.05360 0.05413 0.05442 0.05488 0.05594 0.05708 0.05741 0.05798 0.05817 0.05976 0.06344 0.06663 0.08695 0.08799 0.09121 0.09169 0.09948 0.10266 0.11811 0.12480 0.12572 0.12633 0.12681 0.13568 0.14938 0.15362 0.15862 0.15985 0.15992 0.15998 0.16006 0.16013 0.16031 0.16048 0.16079 0.16160 0.16597 0.17362 0.18272 0.19026 0.20075 0.20342 0.21179 0.21287 0.21759 0.21904 0.22004 0.22219 0.22240 0.22336 0.22554 0.22628 0.22931 0.23794 0.24373 0.24729 0.24946 0.25038 0.25911 0.25991 0.26305 0.26581 0.26844 0.27226 0.28005 0.29315 0.29433 0.29642 0.29784 0.30399 0.30956 0.31636 0.31817 0.31899 0.31921 0.31945 0.32081 0.32116 0.32164 0.32188 0.32247 0.32322 0.32419 0.32558 0.32640 0.32794 0.32831 0.32878 0.32973 0.32979 0.32998 0.33111 0.33222 0.33277 0.33612 0.34493 0.34564 0.34795 0.34945 0.35123 0.35273 0.36523 0.38341 0.38945 0.39297 0.40034 0.40879 0.41986 0.43240 0.44966 0.47046 0.48206 0.48377 0.49171 0.50479 0.56152 0.68486 1.39758</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.66142618D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00155082 0.00000186 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000110 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000111 0.000016 0.007239 0.001551</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.687606e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">25 26 27 28 15 53 16 54 13 17 18 14 19 20 11 13 15 12 14 16 12 21 22 29 30 31 32 16 25 33 34 26 35 36 27 37 38 28 39 40 23 41 24 42 24 43 44 45 46 47 48 49 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.8968 1.8991 1.883 1.8823 1.3986 0.9983 1.3988 1.0766 1.4956 1.48 1.4806 1.5191 1.4999 1.5053 1.4482 1.52 1.3953 1.4445 1.5242 1.3996 1.4559 1.4331 1.4352 1.1112 1.1074 1.1081 1.108 1.4359 1.536 1.1047 1.1126 1.5346 1.1022 1.1118 1.5351 1.1097 1.1033 1.5346 1.1091 1.1034 1.3978 1.0928 1.3982 1.0951 1.4259 1.0954 1.0955 1.1006 1.0995 1.101 1.0991 1.0996 1.0997 1.1005 1.0995</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">15 16 13 13 17 14 14 19 11 11 13 12 12 14 9 9 12 10 10 11 7 7 7 9 9 29 8 8 8 10 10 31 5 5 9 6 6 10 7 7 7 25 25 33 7 7 7 26 26 35 8 8 8 27 27 37 8 8 8 28 28 39 11 11 23 12 12 24 21 21 24 22 22 23 1 1 1 17 17 45 2 2 2 18 18 47 3 3 3 19 19 49 4 4 4 20 20 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">53 54 17 18 18 19 20 20 13 15 15 14 16 16 12 21 21 11 22 22 9 29 30 29 30 30 10 31 32 31 32 32 9 16 16 10 15 15 25 33 34 33 34 34 26 35 36 35 36 36 27 37 38 37 38 38 28 39 40 39 40 40 23 41 41 24 42 42 24 43 43 23 44 44 17 45 46 45 46 46 18 47 48 47 48 48 19 49 50 49 50 50 20 51 52 51 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">107.134 103.7161 113.2052 115.9575 115.2764 111.721 111.0159 112.6662 122.8268 118.0981 119.0456 122.8342 118.6011 118.4585 120.6003 120.8993 118.5002 119.4038 122.1678 118.4264 114.1457 110.7288 107.0794 108.4054 109.1736 107.0671 111.9227 106.8889 109.1638 109.722 111.9228 106.9776 121.5474 116.8902 121.5624 123.4867 114.7856 121.7276 109.6798 109.6931 112.0584 108.8204 109.6065 106.8994 108.6905 109.3361 112.594 109.0473 110.014 107.0991 110.6871 110.8214 109.0104 110.127 108.8672 107.2366 110.8692 110.6869 107.8442 110.4488 108.9502 107.9412 121.6097 118.4727 119.8859 121.5046 119.9166 118.5778 119.9222 120.2045 119.8709 120.0327 120.0284 119.9378 109.8167 105.1973 106.0295 112.7374 111.9082 110.7147 109.6836 105.1038 106.199 112.9205 111.6508 110.8524 108.5222 105.7484 106.2034 113.2892 112.3196 110.2775 108.5277 105.4561 106.2582 113.3947 111.9915 110.7206</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="131">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="131">53 53 54 54 17 17 17 18 18 18 13 13 13 18 18 18 13 13 13 17 17 17 19 19 19 20 20 20 14 14 14 20 20 20 14 14 14 19 19 19 13 13 15 15 11 11 11 15 15 15 11 11 13 13 14 14 16 16 12 12 12 16 16 16 12 12 14 14 9 9 21 21 9 9 12 12 10 10 11 11 5 5 9 9 7 7 7 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 8 8 8 39 39 39 40 40 40 11 11 41 41 12 12 42 42 21 21 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="131">5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="131">15 15 16 16 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 11 11 11 11 13 13 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 14 14 16 16 16 16 12 12 12 12 21 21 21 21 22 22 22 22 16 16 16 16 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 23 23 23 23 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="131">9 16 10 15 9 29 30 9 29 30 25 33 34 25 33 34 26 35 36 26 35 36 10 31 32 10 31 32 27 37 38 27 37 38 28 39 40 28 39 40 12 21 12 21 7 29 30 7 29 30 5 16 5 16 11 22 11 22 8 31 32 8 31 32 6 15 6 15 10 22 10 22 23 41 23 41 24 42 24 42 6 10 6 10 1 45 46 1 45 46 1 45 46 2 47 48 2 47 48 2 47 48 3 49 50 3 49 50 3 49 50 4 51 52 4 51 52 4 51 52 24 43 24 43 23 44 23 44 22 44 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="131">-179.969 0.031 -11.8631 168.0355 168.6454 -68.6976 47.6975 -54.8528 67.8042 -175.8008 -90.5656 149.9684 31.4026 132.6245 13.1584 -105.4074 136.7203 17.785 -101.1311 -87.677 153.3877 34.4716 -156.7396 -36.5841 78.7931 76.5749 -163.2696 -47.8924 84.6002 -37.8874 -155.6838 -149.617 87.8953 -29.901 -153.3125 83.7564 -34.1138 80.5246 -42.4065 -160.2767 -177.1086 3.0568 0.8952 -178.9394 -70.3356 165.7494 49.442 111.6787 -12.2363 -128.5437 179.276 -0.724 -2.6427 177.3572 -176.5159 2.9545 -0.3242 179.1462 -152.5949 88.9186 -29.6786 31.2083 -87.2783 154.1246 -179.596 0.5122 -3.2355 176.8727 -0.3791 -179.8694 179.4594 -0.0308 -179.6084 2.4417 0.5536 -177.3964 -179.985 -0.3558 -0.5096 179.1196 0.1216 -179.9779 -179.8784 0.0222 177.7794 60.8341 -64.7508 -62.2207 -179.166 55.2491 54.3576 -62.5877 171.8274 178.6712 61.8169 -63.8914 -62.2123 -179.0666 55.2251 54.9688 -61.8855 172.4062 -178.9866 -61.8674 63.9057 -56.0949 61.0243 -173.2026 61.2115 178.3307 -55.8961 -177.8954 -61.0726 65.1179 -54.8267 61.9961 -171.8134 63.5733 -179.604 -53.4135 -0.5416 -179.9775 177.3799 -2.056 0.5374 -179.8446 -179.0966 0.5214 -0.0086 -179.6269 179.4292</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="131">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-7.353459"
                                 y3="1.011578"
                                 z3="-1.28863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-2.60609"
                                 y3="-3.022829"
                                 z3="2.575482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="6.499276"
                                 y3="-2.382328"
                                 z3="2.024076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="4.569485"
                                 y3="1.189869"
                                 z3="-3.667819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.736998"
                                 y3="-1.926925"
                                 z3="-1.827305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.744878"
                                 y3="-1.832097"
                                 z3="-0.914863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.729268"
                                 y3="-0.450903"
                                 z3="-0.307237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.752789"
                                 y3="-0.207772"
                                 z3="0.023619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.335766"
                                 y3="0.064093"
                                 z3="-0.695009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.330698"
                                 y3="0.210027"
                                 z3="0.378323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.97138"
                                 y3="1.132185"
                                 z3="0.201439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.351446"
                                 y3="1.214798"
                                 z3="0.719201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.703567"
                                 y3="-0.035864"
                                 z3="-1.321611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.704149"
                                 y3="0.246357"
                                 z3="1.000521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.38685"
                                 y3="-0.886281"
                                 z3="-1.001464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.953913"
                                 y3="-0.80624"
                                 z3="-0.471979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.106154"
                                 y3="-0.425371"
                                 z3="-0.895656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.40505"
                                 y3="-1.771015"
                                 z3="0.322107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.039642"
                                 y3="-0.5422"
                                 z3="0.716188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.953116"
                                 y3="0.788315"
                                 z3="-1.080092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.928187"
                                 y3="2.118915"
                                 z3="0.59301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.679883"
                                 y3="2.305104"
                                 z3="1.582822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.583267"
                                 y3="3.150544"
                                 z3="1.432822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.256464"
                                 y3="3.249197"
                                 z3="1.92909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.678894"
                                 y3="0.971609"
                                 z3="-0.643742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.986803"
                                 y3="-1.464562"
                                 z3="1.761952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.955275"
                                 y3="-1.988418"
                                 z3="1.209398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.248074"
                                 y3="0.00757"
                                 z3="-2.362498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.663051"
                                 y3="-0.730184"
                                 z3="-2.197367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.00127"
                                 y3="0.959332"
                                 z3="-1.726301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.708437"
                                 y3="-0.451294"
                                 z3="1.87375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.924934"
                                 y3="1.259793"
                                 z3="1.41478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.753254"
                                 y3="-1.185146"
                                 z3="-0.399177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.132403"
                                 y3="-0.668032"
                                 z3="-1.980878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.588106"
                                 y3="-2.312254"
                                 z3="-0.211747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.275293"
                                 y3="-2.462924"
                                 z3="0.317547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.272411"
                                 y3="0.144173"
                                 z3="1.561129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.891732"
                                 y3="-0.442333"
                                 z3="0.004068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.762802"
                                 y3="1.519965"
                                 z3="-0.866989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.026421"
                                 y3="1.395388"
                                 z3="-1.221672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.952311"
                                 y3="2.028337"
                                 z3="0.225641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.699249"
                                 y3="2.380335"
                                 z3="1.966655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.316383"
                                 y3="3.898998"
                                 z3="1.728887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.002497"
                                 y3="4.077971"
                                 z3="2.586417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.104664"
                                 y3="1.765485"
                                 z3="-1.153452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.722374"
                                 y3="1.208845"
                                 z3="0.436221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.791602"
                                 y3="-0.970322"
                                 z3="2.335048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.082764"
                                 y3="-0.827471"
                                 z3="1.806651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.137619"
                                 y3="-2.144366"
                                 z3="1.938481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.81633"
                                 y3="-2.705753"
                                 z3="0.378303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.134985"
                                 y3="-0.645701"
                                 z3="-2.271614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.385083"
                                 y3="-0.616355"
                                 z3="-2.671267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.048527"
                                 y3="-2.528992"
                                 z3="-1.987157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.72392"
                                 y3="-1.68445"
                                 z3="-0.641202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a53" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a54" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                        </bondArray>
                        <formula concise="C20H26Cl4N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">442.03819999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H26Cl4N2O2/c21-5-9-25(10-6-22)13-17-15-3-1-2-4-16(15)18(20(28)19(17)27)14-26(11-7-23)12-8-24/h1-4,27-28H,5-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,21,22,25,26,27,28,17,18,19,20,13,14,11,12,9,10,15,16,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:54ClClClClOONNC3C3C3C3CCC3C3CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10s11;s7s9;s8s10;s5s9;s6s10s15;s7;s7;s8;s8;s11;s12;s21;s22s23;s1s17;s2s18;s3s19;s4s20;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1895823 0.0599878 0.0547973</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="117">-18.80128 -14.05100 -14.00464 -9.97877 -9.97366 -9.97238 -9.96709 -9.96525 -9.96127 -9.95904 -9.94753 -9.93546 -9.93383 -9.93001 -9.92648 -9.92546 -9.92273 -9.91840 -9.91503 -9.90744 -9.90594 -9.90367 -9.90211 -9.18897 -9.18316 -9.16620 -9.15725 -7.01454 -7.00869 -7.00081 -7.00058 -6.99503 -6.99479 -6.99152 -6.98237 -6.97816 -6.97796 -6.96932 -6.96913 -1.00361 -0.97542 -0.88717 -0.85077 -0.81561 -0.81092 -0.80440 -0.78904 -0.77652 -0.75803 -0.73821 -0.70125 -0.68801 -0.67784 -0.67601 -0.67103 -0.64530 -0.62307 -0.59367 -0.58428 -0.58388 -0.57583 -0.56184 -0.55052 -0.54164 -0.53063 -0.51813 -0.49191 -0.48102 -0.47535 -0.46821 -0.45111 -0.44953 -0.44300 -0.43466 -0.43012 -0.42692 -0.42089 -0.41557 -0.40638 -0.39946 -0.39600 -0.39335 -0.39127 -0.38978 -0.38418 -0.37976 -0.37374 -0.36588 -0.36120 -0.35870 -0.35687 -0.35287 -0.35022 -0.34260 -0.34204 -0.34089 -0.33193 -0.32856 -0.31891 -0.31571 -0.30890 -0.30708 -0.29525 -0.27415 -0.27168 -0.27011 -0.26639 -0.26454 -0.25383 -0.25093 -0.24976 -0.24242 -0.24028 -0.23038 -0.20070 -0.19340 -0.18039</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="242">-0.07048 -0.03836 -0.02696 -0.01510 -0.00535 0.00732 0.02429 0.03055 0.04411 0.04954 0.05546 0.06023 0.06838 0.07986 0.08159 0.08712 0.08886 0.09063 0.09402 0.09698 0.10108 0.10516 0.10740 0.11503 0.12062 0.12572 0.12891 0.13169 0.13475 0.13906 0.13975 0.14522 0.14915 0.15670 0.15888 0.16526 0.16636 0.16988 0.17717 0.18063 0.18470 0.18975 0.19393 0.19810 0.20463 0.20794 0.21231 0.21493 0.22203 0.22586 0.23032 0.23559 0.24306 0.24748 0.25056 0.25702 0.26173 0.27017 0.27484 0.28210 0.28311 0.29094 0.29349 0.30001 0.30499 0.30803 0.31278 0.31389 0.32018 0.32263 0.33653 0.34274 0.35059 0.35238 0.36125 0.36457 0.36747 0.37001 0.37569 0.38139 0.38813 0.39061 0.39257 0.39723 0.40007 0.40999 0.41054 0.41604 0.41761 0.42824 0.42873 0.43203 0.43843 0.44663 0.45173 0.46578 0.47207 0.47427 0.48030 0.48277 0.48805 0.51412 0.51782 0.52643 0.53727 0.54460 0.55008 0.56812 0.57880 0.58268 0.59613 0.59840 0.60780 0.61445 0.62706 0.62969 0.63363 0.64957 0.65354 0.66850 0.68985 0.69336 0.70029 0.70116 0.70408 0.71048 0.71278 0.71493 0.72298 0.72790 0.73583 0.74953 0.75366 0.76165 0.77486 0.78719 0.81005 0.82304 0.82589 0.83842 0.84857 0.84884 0.86604 0.86859 0.88120 0.89380 0.90274 0.91646 0.92318 0.92933 0.93316 0.93953 0.96030 0.97583 0.97684 0.98510 0.98807 1.00362 1.00849 1.01780 1.02652 1.03299 1.05473 1.06243 1.06604 1.07190 1.07830 1.08692 1.09035 1.10897 1.11974 1.13164 1.13769 1.14750 1.15610 1.16363 1.17494 1.18891 1.19942 1.22374 1.24237 1.25973 1.26742 1.27395 1.28918 1.29802 1.31888 1.34657 1.36540 1.40019 1.40455 1.42072 1.47610 1.51481 1.52125 1.59903 1.76412 1.79811 5.88600 5.88886 5.89224 5.89447 5.90290 5.90789 5.90852 5.91104 5.91775 5.91928 5.92427 5.93413 8.68290 8.69038 8.69583 8.72649 22.31562 22.46115 22.47642 22.48529 22.48921 22.52910 22.56263 22.58203 22.59144 22.59962 22.60757 22.63009 22.63444 22.64990 22.67354 22.69298 22.73346 22.77233 22.79955 22.84819 31.49309 31.53116 41.52925 41.54847 217.56598 217.57645 217.57783 217.61343</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="364">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.09434"
                                 y3="-0.448197"
                                 z3="-0.849992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.432222"
                                 y3="-1.766004"
                                 z3="0.474611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.083723"
                                 y3="-0.670472"
                                 z3="0.587191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.128626"
                                 y3="0.761997"
                                 z3="-1.227093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.954657"
                                 y3="2.079382"
                                 z3="0.634466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.674174"
                                 y3="2.386601"
                                 z3="1.616179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.65011"
                                 y3="3.139142"
                                 z3="1.493596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.322119"
                                 y3="3.293948"
                                 z3="1.989121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.675573"
                                 y3="0.942086"
                                 z3="-0.552282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.826607"
                                 y3="-1.521615"
                                 z3="1.93738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.893919"
                                 y3="-2.091886"
                                 z3="1.135126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.557084"
                                 y3="0.009808"
                                 z3="-2.494207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.59626"
                                 y3="-0.857466"
                                 z3="-2.11746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.997568"
                                 y3="0.836156"
                                 z3="-1.725079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.906226"
                                 y3="-0.208669"
                                 z3="1.803539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.152721"
                                 y3="1.423543"
                                 z3="1.134444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.735779"
                                 y3="-1.211867"
                                 z3="-0.3748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.123155"
                                 y3="-0.638055"
                                 z3="-1.945931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.353059"
                                 y3="-1.984339"
                                 z3="0.424701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.964936"
                                 y3="-2.658924"
                                 z3="0.08098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.364423"
                                 y3="0.021047"
                                 z3="1.408467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.917292"
                                 y3="-0.675073"
                                 z3="-0.135585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.908419"
                                 y3="1.491424"
                                 z3="-0.927141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.202258"
                                 y3="1.322729"
                                 z3="-1.43922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.981505"
                                 y3="1.936173"
                                 z3="0.289202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.682377"
                                 y3="2.519301"
                                 z3="2.022673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.430698"
                                 y3="3.846057"
                                 z3="1.79491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.084559"
                                 y3="4.120834"
                                 z3="2.667295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.091197"
                                 y3="1.754492"
                                 z3="-1.010414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.7991"
                                 y3="1.112612"
                                 z3="0.526893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.9003"
                                 y3="-1.312691"
                                 z3="2.062831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.217749"
                                 y3="-0.728912"
                                 z3="2.394528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.095643"
                                 y3="-2.164665"
                                 z3="1.887872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.732323"
                                 y3="-2.829514"
                                 z3="0.335707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.474975"
                                 y3="-0.582562"
                                 z3="-2.361388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.746171"
                                 y3="-0.614236"
                                 z3="-2.896606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.342131"
                                 y3="-2.425644"
                                 z3="-1.971966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.922996"
                                 y3="-1.285926"
                                 z3="-0.674858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a53" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a54" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                        </bondArray>
                        <formula concise="C20H26Cl4N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">442.03819999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H26Cl4N2O2/c21-5-9-25(10-6-22)13-17-15-3-1-2-4-16(15)18(20(28)19(17)27)14-26(11-7-23)12-8-24/h1-4,27-28H,5-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,21,22,25,26,27,28,17,18,19,20,13,14,11,12,9,10,15,16,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:54ClClClClOONNC3C3C3C3CCC3C3CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10s11;s7s9;s8s10;s5s9;s6s10s15;s7;s7;s8;s8;s11;s12;s21;s22s23;s1s17;s2s18;s3s19;s4s20;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1753309 0.0564793 0.0508122</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= 329 329 329 329 329 MxSgAt= 54 MxSgA2= 54.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27966 NPrTT= 136122 LenC2= 21675 LenP2D= 63606.</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= 364 RedAO= T EigKep= 9.15D-05 NBF= 364</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364</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= 326 326 326 326 326 MxSgAt= 54 MxSgA2= 54.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2875.82321362995</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2875.90299394694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079780316990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.10563313937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.202639192432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.11317737369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007544234312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.18284422707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069666853385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.18610048041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003256253342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.18629615666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000195676250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.18636885169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072695027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.18637241270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003561009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.18643999102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067578326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.18645934549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019354465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.18645539659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003948902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.18645989626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004499676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.18646002860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000132337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.18646003030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.18646003039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.18646003033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.18646003026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000063</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">-2876.18646003</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.866808393274e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.341658685220e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.358018309386e+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=      420514 IEndB=      420514 NGot=   939524096 MDV=   939253083</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939253083 LenY=   939120146</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">1.57539567e+00 4.49048453e-01 1.33141230e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="54">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="54">17 17 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035265320 0.005348963 -0.012965593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009150722 -0.031002537 0.020879808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030319592 -0.011748673 0.018007148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007648996 0.021400178 -0.029348443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006708445 -0.021951725 -0.014098062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025316849 -0.022887973 -0.004438063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010194228 -0.017067857 -0.016582698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005169145 0.007392904 0.006554116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003742037 0.009887398 0.001093297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001822226 0.015072829 0.008468146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013730675 -0.001494496 -0.007190822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013137862 -0.000984704 0.004967471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003408970 0.006124210 -0.002621903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001612733 -0.005803958 0.005439608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009759881 0.007487222 0.007266053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019032162 0.000385044 -0.006629443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004073895 0.002381392 0.009374499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005078928 0.004134631 0.000327606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002373528 -0.001772905 -0.008267729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008828416 -0.001590054 0.000071766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007763287 -0.009631432 -0.011479608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012073326 -0.009122655 -0.001848611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000596264 0.012413791 0.008950703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007659484 0.012703030 0.006085481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022100781 0.001714056 0.011237397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003212205 0.023383252 -0.008107711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023240349 0.001762192 -0.010508601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006469519 -0.020159959 0.014974802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001277752 0.000763869 0.005579702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000481300 -0.003514775 0.002874035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003121550 0.002778691 -0.004309420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003975683 -0.006607589 -0.004827890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004089572 0.006235335 -0.000274586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001981470 0.001397358 -0.001226895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003199724 0.004334857 0.002457959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001355361 0.004786241 0.001017829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003456645 -0.000231529 -0.000133015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006199302 -0.002174853 0.002209694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001107623 -0.003269938 0.001617927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004637682 -0.006937076 0.001255956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000410480 -0.000502372 0.000307139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001200809 0.003464000 0.002829698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003682990 0.002721004 0.000730768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002089145 0.003000375 0.002714510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000020657 -0.002390444 -0.000141712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001051728 -0.003556577 -0.003581928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000387194 -0.001585825 -0.003389365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004424353 -0.003066752 -0.002065310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002450428 0.001978414 -0.001822953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000976603 0.004152529 0.000764646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000779798 0.002220216 0.001545823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003004466 0.004074083 0.002995992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003807280 0.006043534 0.003209177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008255030 0.009515061 0.000051607</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.035265320</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009539059</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.21629452152</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.21630206405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007542530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.21630456393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002499880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.21617279189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000131772045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.21618624837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013456481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.21618537471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000873659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.21618638191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001007202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.21618639094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.21618639138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.21618639149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.21618639161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</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">-2876.21618639</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.865874859606e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.325390489475e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.277014867593e+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=      420514 IEndB=      420514 NGot=   939524096 MDV=   939253083</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939253083 LenY=   939120146</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="364">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="364">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="364">-100.711408 -100.708480 -100.683569 -100.677106 -18.796456 -18.784194 -14.070881 -14.007894 -9.984398 -9.981248 -9.976766 -9.976529 -9.974022 -9.972625 -9.971755 -9.955413 -9.947792 -9.939143 -9.934431 -9.932213 -9.931608 -9.929662 -9.924808 -9.922456 -9.913003 -9.911394 -9.909054 -9.907024 -9.190010 -9.187073 -9.162198 -9.155747 -7.015954 -7.013068 -7.002084 -7.001812 -6.999131 -6.998846 -6.987779 -6.981252 -6.974462 -6.974240 -6.968052 -6.967841 -0.988092 -0.956699 -0.899229 -0.854941 -0.804975 -0.800389 -0.791827 -0.767180 -0.757901 -0.752984 -0.737666 -0.712529 -0.694725 -0.679069 -0.674500 -0.673386 -0.653356 -0.630533 -0.599785 -0.597508 -0.580418 -0.571647 -0.566960 -0.563322 -0.542143 -0.526609 -0.512745 -0.490945 -0.483753 -0.474351 -0.470647 -0.459513 -0.452040 -0.445351 -0.440419 -0.434493 -0.427807 -0.420612 -0.415222 -0.407761 -0.406537 -0.397627 -0.391995 -0.391192 -0.387810 -0.383100 -0.378329 -0.376668 -0.367937 -0.364212 -0.359201 -0.358008 -0.352514 -0.350209 -0.349753 -0.344254 -0.336659 -0.335187 -0.324402 -0.318710 -0.317804 -0.311496 -0.310229 -0.297813 -0.277986 -0.275046 -0.274665 -0.271799 -0.264957 -0.253389 -0.251576 -0.249685 -0.245348 -0.244751 -0.243538 -0.198470 -0.193529 -0.178825 -0.077061 -0.059205 -0.046743 -0.041281 -0.030411 -0.019929 -0.014288 0.034149 0.041122 0.044881 0.049324 0.054032 0.064198 0.069668 0.080282 0.083153 0.084913 0.088503 0.090080 0.098801 0.105986 0.107256 0.113130 0.116370 0.117793 0.121074 0.124290 0.126732 0.131265 0.131716 0.138290 0.142244 0.145616 0.148700 0.157584 0.158332 0.162021 0.165035 0.173262 0.175197 0.181718 0.185710 0.187956 0.195833 0.199116 0.201447 0.203858 0.207967 0.213731 0.220304 0.223234 0.232274 0.238112 0.244472 0.248955 0.253092 0.257737 0.260714 0.268017 0.273148 0.281469 0.284529 0.286877 0.290585 0.292931 0.300567 0.305018 0.306793 0.313303 0.317768 0.324839 0.333611 0.338794 0.340571 0.350615 0.355824 0.358217 0.363044 0.366718 0.370642 0.375199 0.378416 0.383501 0.390965 0.394673 0.396797 0.401084 0.403717 0.408694 0.411510 0.416130 0.420480 0.427567 0.437736 0.441884 0.448581 0.451778 0.458984 0.463838 0.473911 0.485034 0.511046 0.514186 0.517226 0.525724 0.541390 0.549059 0.559567 0.567598 0.576874 0.585642 0.591414 0.598086 0.605899 0.620474 0.624179 0.628748 0.634497 0.649931 0.658961 0.677329 0.680488 0.687385 0.694682 0.696577 0.701744 0.704697 0.713551 0.720354 0.724302 0.728963 0.744684 0.755789 0.768585 0.773067 0.788238 0.798664 0.808834 0.817485 0.827227 0.836056 0.852260 0.857465 0.869951 0.876496 0.881536 0.895919 0.899319 0.918831 0.925449 0.930148 0.937133 0.944886 0.959498 0.963575 0.970287 0.977655 0.992251 1.001252 1.011982 1.015257 1.030188 1.036800 1.045673 1.051776 1.059574 1.070042 1.071887 1.085551 1.096110 1.104100 1.119201 1.126952 1.139413 1.141200 1.164951 1.174963 1.181776 1.198212 1.211764 1.230932 1.232642 1.255611 1.257944 1.271619 1.294182 1.317504 1.326556 1.353271 1.401651 1.407057 1.412167 1.461892 1.496728 1.516161 1.563496 1.755574 1.810770 5.882674 5.884313 5.886270 5.888035 5.902985 5.905146 5.909084 5.910943 5.914913 5.917961 5.928927 5.935289 8.648358 8.656438 8.660305 8.691159 22.307318 22.451667 22.472702 22.476195 22.477575 22.507805 22.550923 22.578558 22.581592 22.588549 22.596836 22.616855 22.625146 22.634967 22.664911 22.680429 22.715584 22.759074 22.778693 22.826471 31.498824 31.518609 41.527550 41.573542 217.522418 217.532063 217.533097 217.568146</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="364">137.017124 137.017129 137.017153 137.017168 29.116701 29.116324 22.049236 22.049674 15.957622 15.957544 15.957699 15.953274 15.953515 15.956955 15.957706 15.957717 15.957568 15.958042 15.957103 15.953013 15.957953 15.953497 15.953340 15.953240 15.953903 15.955532 15.955255 15.953491 21.398424 21.398428 21.398397 21.398367 20.479618 20.479563 20.497603 20.498002 20.497634 20.498051 20.480038 20.480100 20.497347 20.497652 20.497278 20.497570 2.433031 2.572194 1.813143 1.716564 1.563991 2.225295 2.379780 2.300282 2.315451 1.682461 1.749880 2.157566 1.783995 2.104810 1.717592 1.776194 1.971254 1.939886 1.789627 1.697877 1.413523 1.604265 1.592215 1.668599 1.470635 1.457078 1.420839 1.338574 1.200404 1.431282 1.271852 1.249857 1.086950 1.326203 1.265842 1.316830 1.390897 1.297389 1.313678 1.247777 1.278281 1.331138 1.516195 1.410957 1.442797 1.352419 1.579284 1.467490 1.453343 1.597215 1.626078 1.487604 1.480054 1.708465 1.423923 1.640105 1.396050 1.412481 1.596912 1.432942 1.882218 1.619064 1.864299 1.687056 2.347485 2.299728 2.320959 2.293293 1.381711 1.653204 2.032947 2.289646 2.303024 2.021483 2.278842 1.750923 1.444651 1.769055 1.595957 2.421928 2.442010 1.667797 2.273045 2.108025 2.119349 1.809363 1.279870 1.586828 1.301246 1.278846 1.510857 1.228949 1.069960 1.394254 1.361674 1.741519 1.250543 1.350074 1.400149 1.510635 1.552476 1.469971 1.444506 1.433748 1.464254 1.291351 1.290959 1.223926 1.369984 1.702562 1.333849 1.376639 1.381141 1.615391 1.207174 1.493282 1.333423 1.486093 1.607695 1.690851 1.324215 1.742402 1.347129 1.375584 1.518799 1.421411 1.288903 1.700718 1.540163 1.554891 1.493248 1.423708 1.386736 1.382023 1.440148 1.467624 1.684749 1.543399 1.762386 1.540407 1.570576 1.667788 1.385937 1.484462 1.799884 1.585135 1.584176 1.718179 2.024199 1.817347 1.760676 1.995290 2.022673 1.705959 1.941500 1.935994 2.055978 1.986666 2.200650 2.092339 2.111930 1.991756 2.156313 1.949098 2.309995 2.055978 2.115169 2.230592 2.493967 2.534454 1.989785 1.882568 1.946668 2.032963 1.955006 2.257922 2.081802 2.192942 1.823035 1.952675 2.017016 2.098332 2.312006 2.321069 1.916394 2.167178 2.582449 2.283876 2.608721 2.921592 2.457044 2.317183 2.954218 2.862814 2.841563 2.234916 2.697676 2.961447 2.701566 3.006322 2.895041 3.051979 3.095319 3.031867 3.024340 2.972875 3.011207 3.016972 3.108202 2.542699 2.789766 2.567074 2.577082 2.516977 2.619088 2.562213 2.749311 2.675934 2.769508 2.762667 2.787107 2.896691 2.838873 2.985184 2.910946 2.876840 2.924503 2.928610 2.958623 3.122157 2.978932 2.928686 2.965922 2.970326 2.886072 2.892610 2.930964 2.928541 2.851561 2.912396 2.844140 2.791640 2.886399 2.863789 2.772644 2.703614 2.802749 2.697184 2.797212 2.828011 2.857344 2.688659 2.709002 2.716447 2.798337 2.937769 2.720430 2.769573 2.878280 3.045579 2.982600 3.119678 3.071561 3.071918 2.930538 3.008145 2.849043 2.957662 2.980364 2.840711 3.086165 3.169740 4.115530 3.550405 5.084806 5.309649 16.519688 16.526900 16.522971 16.530343 16.561790 16.560009 16.521352 16.529788 16.522046 16.529141 16.563223 16.564097 34.763813 34.771384 34.756109 34.773399 57.407617 57.405299 57.407340 57.408013 57.408538 57.406738 57.384738 57.396595 57.389342 57.381553 57.404716 57.405782 57.402141 57.389926 57.396300 57.402414 57.404612 57.400016 57.389451 57.386087 80.070106 80.071755 105.845025 105.840716 561.721836 561.706749 561.728576 561.740529</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.865874859606D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT24752.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-14T05:40:55.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="364">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="364">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="54">Cl Cl Cl Cl O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.06483299e+00 7.72162021e-01 1.92410632e-01</array>
                  </module>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">5.6246</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.3557 2.1477 18.2507</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.3288 6.3787 -1.0500 0.3557 2.1477 18.2507</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">160.8229 116.3668 11.5405 0.4701 36.6261 31.2812 -18.1405 47.5345 -11.1175 8.1040</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-21899.7138 -3763.5173 -3987.3066 1049.4563 -128.2657 437.5550 667.3077 576.4627 617.0147 -4107.2920 -4268.0629 -1283.8292 571.9176 137.7946 55.5411</array>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2876.2161864</scalar>
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                        inline="InChI=1S/C20H26Cl4N2O2/c21-5-9-25(10-6-22)13-17-15-3-1-2-4-16(15)18(20(28)19(17)27)14-26(11-7-23)12-8-24/h1-4,27-28H,5-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,21,22,25,26,27,28,17,18,19,20,13,14,11,12,9,10,15,16,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:54ClClClClOONNC3C3C3C3CCC3C3CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10s11;s7s9;s8s10;s5s9;s6s10s15;s7;s7;s8;s8;s11;s12;s21;s22s23;s1s17;s2s18;s3s19;s4s20;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s5;s6;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000254589</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-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">156</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H26Cl4N2O2)]</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="-7.40923"
                        y3="1.0895"
                        z3="-1.30767"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.5054"
                        y3="-3.09109"
                        z3="2.95727"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="6.47568"
                        y3="-2.60962"
                        z3="2.01591"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="4.96345"
                        y3="1.27182"
                        z3="-3.83034"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.51967"
                        y3="-1.93194"
                        z3="-1.87151"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.96202"
                        y3="-1.67646"
                        z3="-0.96324"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.72122"
                        y3="-0.54136"
                        z3="-0.30567"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.83949"
                        y3="-0.19891"
                        z3="-0.10499"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.28792"
                        y3="0.04939"
                        z3="-0.67604"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.41693"
                        y3="0.3482"
                        z3="0.3328"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.95721"
                        y3="1.13686"
                        z3="0.22137"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.39888"
                        y3="1.29396"
                        z3="0.72722"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.66976"
                        y3="-0.12552"
                        z3="-1.28461"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.84078"
                        y3="0.39253"
                        z3="0.87499"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.2767"
                        y3="-0.84745"
                        z3="-1.02241"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.0618"
                        y3="-0.70012"
                        z3="-0.52386"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.09434"
                        y3="-0.4482"
                        z3="-0.84999"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.43222"
                        y3="-1.7660"
                        z3="0.47461"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.08372"
                        y3="-0.67047"
                        z3="0.58719"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.12863"
                        y3="0.7620"
                        z3="-1.22709"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.95466"
                        y3="2.07938"
                        z3="0.63447"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.67417"
                        y3="2.3866"
                        z3="1.61618"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.65011"
                        y3="3.13914"
                        z3="1.4936"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.32212"
                        y3="3.29395"
                        z3="1.98912"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.67557"
                        y3="0.94209"
                        z3="-0.55228"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.82661"
                        y3="-1.52162"
                        z3="1.93738"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.89392"
                        y3="-2.09189"
                        z3="1.13513"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.55708"
                        y3="0.00981"
                        z3="-2.49421"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.59626"
                        y3="-0.85747"
                        z3="-2.11746"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.99757"
                        y3="0.83616"
                        z3="-1.72508"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.90623"
                        y3="-0.20867"
                        z3="1.80354"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.15272"
                        y3="1.42354"
                        z3="1.13444"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.73578"
                        y3="-1.21187"
                        z3="-0.3748"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.12315"
                        y3="-0.63806"
                        z3="-1.94593"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.35306"
                        y3="-1.98434"
                        z3="0.4247"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.96494"
                        y3="-2.65892"
                        z3="0.08098"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.36442"
                        y3="0.02105"
                        z3="1.40847"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.91729"
                        y3="-0.67507"
                        z3="-0.13559"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.90842"
                        y3="1.49142"
                        z3="-0.92714"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.20226"
                        y3="1.32273"
                        z3="-1.43922"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.98151"
                        y3="1.93617"
                        z3="0.2892"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.68238"
                        y3="2.5193"
                        z3="2.02267"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.4307"
                        y3="3.84606"
                        z3="1.79491"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.08456"
                        y3="4.12083"
                        z3="2.6673"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.0912"
                        y3="1.75449"
                        z3="-1.01041"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.7991"
                        y3="1.11261"
                        z3="0.52689"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.9003"
                        y3="-1.31269"
                        z3="2.06283"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.21775"
                        y3="-0.72891"
                        z3="2.39453"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.09564"
                        y3="-2.16467"
                        z3="1.88787"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.73232"
                        y3="-2.82951"
                        z3="0.33571"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.47498"
                        y3="-0.58256"
                        z3="-2.36139"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.74617"
                        y3="-0.61424"
                        z3="-2.89661"/>
                  <atom elementType="H"
                        id="a53"
                        x3="0.34213"
                        y3="-2.42564"
                        z3="-1.97197"/>
                  <atom elementType="H"
                        id="a54"
                        x3="2.9230"
                        y3="-1.28593"
                        z3="-0.67486"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a53" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a54" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
               </bondArray>
               <formula concise="C20H26Cl4N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">442.03819999999973</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/C20H26Cl4N2O2/c21-5-9-25(10-6-22)13-17-15-3-1-2-4-16(15)18(20(28)19(17)27)14-26(11-7-23)12-8-24/h1-4,27-28H,5-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,21,22,25,26,27,28,17,18,19,20,13,14,11,12,9,10,15,16,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:54ClClClClOONNC3C3C3C3CCC3C3CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10s11;s7s9;s8s10;s5s9;s6s10s15;s7;s7;s8;s8;s11;s12;s21;s22s23;s1s17;s2s18;s3s19;s4s20;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2328.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=000254589-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">000254589</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">35 35 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">3 3 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000231 0.000060 0.077724 0.023513</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.681001e-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">3234.7989229372</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">364</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">824</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">364</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">122</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">122</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H26Cl4N2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="7.451522"
                                 y3="-1.73278"
                                 z3="-0.47959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.49009"
                                 y3="4.199902"
                                 z3="-0.348089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-6.475692"
                                 y3="3.087643"
                                 z3="0.083343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-4.983988"
                                 y3="-3.821567"
                                 z3="-1.169145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.37724"
                                 y3="-0.152878"
                                 z3="-2.570439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.044376"
                                 y3="0.314258"
                                 z3="-1.587315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.718855"
                                 y3="0.076519"
                                 z3="-0.722051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.793023"
                                 y3="-0.081982"
                                 z3="0.209871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.311414"
                                 y3="-0.620239"
                                 z3="-0.36728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.32596"
                                 y3="-0.11113"
                                 z3="0.731949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.083952"
                                 y3="-0.707323"
                                 z3="1.060298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.237877"
                                 y3="-0.457007"
                                 z3="1.616768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.653537"
                                 y3="-0.933377"
                                 z3="-1.008446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.720531"
                                 y3="0.241968"
                                 z3="1.235729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.23507"
                                 y3="-0.272462"
                                 z3="-1.184219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.070096"
                                 y3="-0.020656"
                                 z3="-0.641112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.070886"
                                 y3="-0.372291"
                                 z3="-1.123305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.390921"
                                 y3="1.479206"
                                 z3="-1.064172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.03271"
                                 y3="0.734071"
                                 z3="0.426265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.071754"
                                 y3="-1.560727"
                                 z3="0.168831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.152082"
                                 y3="-1.037514"
                                 z3="1.956944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.410127"
                                 y3="-0.553268"
                                 z3="3.038374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.94745"
                                 y3="-1.133493"
                                 z3="3.336386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.653075"
                                 y3="-0.888897"
                                 z3="3.882128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.745596"
                                 y3="-1.095945"
                                 z3="0.051617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.860483"
                                 y3="2.38722"
                                 z3="0.080372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.904587"
                                 y3="2.105295"
                                 z3="-0.251972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.597159"
                                 y3="-1.979912"
                                 z3="-1.210726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.501672"
                                 y3="-1.045086"
                                 z3="-2.103543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.018919"
                                 y3="-1.907805"
                                 z3="-0.629929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.78227"
                                 y3="1.3306"
                                 z3="1.433206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.959545"
                                 y3="-0.273458"
                                 z3="2.186954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.685386"
                                 y3="0.50191"
                                 z3="-1.403674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.042116"
                                 y3="-1.044899"
                                 z3="-2.009155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.299565"
                                 y3="1.581119"
                                 z3="-1.179545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.852653"
                                 y3="1.804446"
                                 z3="-2.021803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.236995"
                                 y3="0.861471"
                                 z3="1.509557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.894842"
                                 y3="0.200186"
                                 z3="-0.008429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.79356"
                                 y3="-1.845518"
                                 z3="0.961297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.12354"
                                 y3="-2.089162"
                                 z3="0.366874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.153142"
                                 y3="-1.182892"
                                 z3="1.543572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.390631"
                                 y3="-0.355733"
                                 z3="3.484369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.780609"
                                 y3="-1.387069"
                                 z3="4.000752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.493805"
                                 y3="-0.958053"
                                 z3="4.963768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.191618"
                                 y3="-1.990315"
                                 z3="0.375029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.92445"
                                 y3="-0.420986"
                                 z3="0.900968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.949013"
                                 y3="2.346962"
                                 z3="0.240641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.319546"
                                 y3="2.17602"
                                 z3="1.013566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.080979"
                                 y3="2.713495"
                                 z3="0.149188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.820903"
                                 y3="2.024169"
                                 z3="-1.34545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.542142"
                                 y3="-1.487895"
                                 z3="-1.486396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.842389"
                                 y3="-1.841606"
                                 z3="-1.998209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.515789"
                                 y3="0.1017"
                                 z3="-2.93679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-2.967475"
                                 y3="0.250138"
                                 z3="-1.036919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a53" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a54" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                        </bondArray>
                        <formula concise="C20H26Cl4N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">442.03819999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H26Cl4N2O2/c21-5-9-25(10-6-22)13-17-15-3-1-2-4-16(15)18(20(28)19(17)27)14-26(11-7-23)12-8-24/h1-4,27-28H,5-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,21,22,25,26,27,28,17,18,19,20,13,14,11,12,9,10,15,16,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:54ClClClClOONNC3C3C3C3CCC3C3CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10s11;s7s9;s8s10;s5s9;s6s10s15;s7;s7;s8;s8;s11;s12;s21;s22s23;s1s17;s2s18;s3s19;s4s20;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1753309 0.0564793 0.0508122</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= 27966 NPrTT= 136122 LenC2= 21675 LenP2D= 63606.</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= 364 RedAO= T EigKep= 9.15D-05 NBF= 364</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364</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= 326 326 326 326 326 MxSgAt= 54 MxSgA2= 54.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2875.86440266780</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2875.92307137298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058668705177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.13338062373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.210309250754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.15978370933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026403085596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.21031834188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050534632557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.21579567387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005477331992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.21606637070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000270696824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.21614865560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082284902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.21615357717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004921572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.21621669384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063116665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.21622829569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011601851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.21622413624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004159448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.21622895982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004823580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.21622911611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000156287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.21622911759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.21622911767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.21622911781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2876.21622911766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000148</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">-2876.21622912</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.865874735714e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.325390429352e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.277014405750e+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=      421114 IEndB=      421114 NGot=   939524096 MDV=   939252483</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939252483 LenY=   939119546</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    54.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     55 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523188 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= 650000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 0 Test12= 2.95D-14 1.00D-09 XBig12= 6.82D+02 1.63D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 162 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 1 Test12= 2.95D-14 1.00D-09 XBig12= 1.65D+02 2.52D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 2 Test12= 2.95D-14 1.00D-09 XBig12= 6.34D-01 5.58D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 3 Test12= 2.95D-14 1.00D-09 XBig12= 2.01D-04 1.17D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">110 vectors produced by pass 4 Test12= 2.95D-14 1.00D-09 XBig12= 4.20D-08 1.94D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 2.95D-14 1.00D-09 XBig12= 5.75D-12 1.69D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.95D-14 1.00D-09 XBig12= 3.14D-15 3.48D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.38D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 769 with 165 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 291.10 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">361.094 -35.962 238.468 8.875 -11.857 273.739</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">566.212 -86.224 383.961 33.987 -44.460 600.205</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">PT12265.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-14T06:32:29.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="122">-100.71140 -100.70848 -100.68356 -100.67709 -18.79647 -18.78419 -14.07088 -14.00790 -9.98440 -9.98125 -9.97677 -9.97654 -9.97405 -9.97263 -9.97176 -9.95541 -9.94779 -9.93914 -9.93444 -9.93222 -9.93161 -9.92967 -9.92482 -9.92247 -9.91300 -9.91140 -9.90906 -9.90703 -9.19001 -9.18707 -9.16219 -9.15574 -7.01595 -7.01307 -7.00208 -7.00181 -6.99913 -6.99885 -6.98777 -6.98124 -6.97446 -6.97424 -6.96804 -6.96783 -0.98810 -0.95670 -0.89923 -0.85494 -0.80498 -0.80039 -0.79183 -0.76718 -0.75790 -0.75299 -0.73767 -0.71253 -0.69473 -0.67907 -0.67450 -0.67339 -0.65336 -0.63054 -0.59979 -0.59751 -0.58042 -0.57165 -0.56696 -0.56332 -0.54215 -0.52661 -0.51275 -0.49095 -0.48376 -0.47436 -0.47065 -0.45952 -0.45204 -0.44535 -0.44042 -0.43450 -0.42781 -0.42061 -0.41522 -0.40776 -0.40654 -0.39763 -0.39200 -0.39120 -0.38781 -0.38310 -0.37833 -0.37667 -0.36794 -0.36421 -0.35920 -0.35801 -0.35252 -0.35021 -0.34976 -0.34426 -0.33666 -0.33519 -0.32440 -0.31871 -0.31781 -0.31150 -0.31023 -0.29782 -0.27798 -0.27505 -0.27467 -0.27180 -0.26497 -0.25339 -0.25158 -0.24969 -0.24534 -0.24475 -0.24353 -0.19848 -0.19353 -0.17883</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="242">-0.07707 -0.05920 -0.04674 -0.04128 -0.03041 -0.01993 -0.01429 0.03414 0.04112 0.04488 0.04932 0.05403 0.06419 0.06967 0.08028 0.08315 0.08491 0.08850 0.09008 0.09880 0.10599 0.10725 0.11313 0.11636 0.11779 0.12107 0.12429 0.12672 0.13126 0.13171 0.13828 0.14224 0.14561 0.14870 0.15758 0.15833 0.16202 0.16503 0.17325 0.17518 0.18172 0.18571 0.18795 0.19583 0.19912 0.20144 0.20386 0.20795 0.21373 0.22029 0.22322 0.23228 0.23809 0.24445 0.24894 0.25307 0.25773 0.26069 0.26799 0.27313 0.28146 0.28452 0.28688 0.29059 0.29293 0.30053 0.30499 0.30678 0.31329 0.31776 0.32484 0.33360 0.33877 0.34057 0.35059 0.35579 0.35821 0.36303 0.36668 0.37063 0.37517 0.37840 0.38349 0.39090 0.39464 0.39678 0.40107 0.40371 0.40868 0.41150 0.41612 0.42045 0.42754 0.43772 0.44186 0.44858 0.45172 0.45898 0.46381 0.47388 0.48502 0.51103 0.51417 0.51722 0.52571 0.54137 0.54905 0.55955 0.56759 0.57686 0.58565 0.59141 0.59809 0.60587 0.62047 0.62418 0.62875 0.63450 0.64993 0.65895 0.67732 0.68049 0.68738 0.69468 0.69655 0.70171 0.70471 0.71354 0.72036 0.72429 0.72901 0.74466 0.75579 0.76856 0.77305 0.78822 0.79865 0.80882 0.81748 0.82723 0.83606 0.85225 0.85744 0.86994 0.87651 0.88154 0.89591 0.89931 0.91883 0.92545 0.93015 0.93713 0.94488 0.95949 0.96356 0.97028 0.97765 0.99220 1.00124 1.01196 1.01524 1.03019 1.03679 1.04566 1.05174 1.05955 1.07001 1.07187 1.08555 1.09611 1.10410 1.11918 1.12693 1.13940 1.14118 1.16494 1.17497 1.18175 1.19817 1.21175 1.23090 1.23263 1.25560 1.25800 1.27160 1.29417 1.31751 1.32655 1.35327 1.40164 1.40706 1.41216 1.46187 1.49674 1.51616 1.56349 1.75555 1.81078 5.88267 5.88429 5.88624 5.88801 5.90301 5.90514 5.90910 5.91092 5.91490 5.91800 5.92896 5.93529 8.64836 8.65644 8.66032 8.69117 22.30731 22.45166 22.47269 22.47619 22.47757 22.50781 22.55092 22.57855 22.58159 22.58854 22.59683 22.61685 22.62514 22.63496 22.66490 22.68042 22.71557 22.75907 22.77869 22.82646 31.49883 31.51860 41.52754 41.57354 217.52242 217.53207 217.53310 217.56815</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="54">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="54">Cl Cl Cl Cl O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="54">-0.075118 -0.084546 -0.037074 -0.034857 -0.428569 -0.487012 -0.129361 -0.287642 0.216564 0.187854 0.311726 0.307130 -0.580197 -0.490990 -0.138538 -0.151237 -0.312037 -0.311225 -0.296541 -0.299401 -0.411250 -0.451057 -0.278634 -0.268268 -0.581979 -0.588315 -0.594045 -0.601694 0.282965 0.222052 0.251306 0.239419 0.235731 0.230934 0.262371 0.229088 0.248256 0.240489 0.247170 0.273876 0.269712 0.222928 0.229708 0.227967 0.262023 0.268118 0.258921 0.281320 0.276858 0.276221 0.261757 0.290186 0.392540 0.414398</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl Cl Cl Cl O O N N 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="28">-0.075118 -0.084546 -0.037074 -0.034857 -0.036029 -0.072615 -0.129361 -0.287642 0.216564 0.187854 0.311726 0.307130 -0.075180 -0.000264 -0.138538 -0.151237 0.154628 0.180234 0.192204 0.221645 -0.141539 -0.228129 -0.048926 -0.040301 -0.051838 -0.048073 -0.040967 -0.049751</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.00546765e+00 -4.04816896e-01 8.43206147e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.61093844e+02 -3.59624985e+01 2.38467792e+02 8.87474327e+00 -1.18571102e+01 2.73739201e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-3.5991 -1.9371 -0.0015 -0.0007 0.0023 5.7606 11.1605 13.8010 22.4578</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="156">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="156">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="156">10.7183 13.7487 22.4183 25.9532 28.4235 34.3484 39.4483 48.9282 64.9240 76.4291 77.3029 81.3463 88.5697 103.5332 120.0119 128.7764 136.8333 163.3407 178.0155 185.3558 191.9972 194.8337 209.8752 227.8663 240.4504 263.4963 290.0612 311.9972 327.6762 334.9713 348.9695 369.7624 372.8071 406.2160 422.3258 436.7303 441.5182 455.9536 464.0371 476.9178 484.1360 557.6696 573.0941 581.1439 597.0420 644.6168 648.0744 659.5986 662.4918 689.6314 696.9870 708.2585 717.7352 760.3727 771.6502 777.7505 778.7681 789.9928 792.2737 813.4034 835.9707 850.0197 873.6294 894.6187 944.8112 958.2201 974.2774 980.8008 984.6161 993.5620 1000.4926 1015.7491 1020.3389 1044.4913 1047.5995 1055.9544 1058.6212 1060.2665 1072.4120 1078.3084 1089.9514 1098.4903 1102.7064 1114.0404 1172.6333 1177.7298 1179.7750 1194.7702 1201.5849 1224.6216 1224.8890 1242.2617 1252.3459 1254.1907 1258.7712 1269.1247 1272.2969 1275.2928 1282.4321 1287.8701 1294.6889 1297.1184 1297.6754 1307.2993 1347.2329 1356.9849 1364.5781 1365.5787 1367.7673 1374.5040 1380.1064 1385.6631 1423.8454 1444.0212 1450.7329 1453.3003 1454.8404 1460.3224 1463.2836 1464.9132 1473.0566 1474.2335 1475.1243 1484.0063 1488.0062 1497.2949 1532.2543 1611.2087 1618.4059 1633.2133 2256.4984 2936.2558 2942.0174 2947.9945 2966.8250 2975.9258 2981.1268 3008.7571 3019.0579 3051.3238 3055.7714 3055.9994 3057.6080 3064.0010 3071.4745 3075.8071 3078.1488 3125.4287 3138.7248 3142.8594 3144.5718 3147.3683 3148.3051 3156.5574 3174.6192 3444.6791</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="156">12.3590 15.3663 9.4822 8.6643 10.1621 8.2101 15.2861 7.2302 5.7046 2.3039 2.5321 2.7852 2.7584 3.7081 4.1154 5.0141 5.2838 5.0961 6.6401 4.9061 4.7571 5.9396 2.7670 3.5288 4.3919 4.0624 2.9255 3.6688 3.0240 5.1898 5.0272 3.8993 4.3431 5.2328 4.0458 5.7255 6.0554 3.7514 3.6477 3.4788 4.4632 2.8776 1.2541 4.4512 4.2144 5.9385 5.9968 6.1095 6.4514 5.4756 6.0566 5.7021 5.1661 1.4069 1.1506 1.2039 1.2614 1.9701 1.2930 3.5892 3.1939 3.7192 2.1616 4.1755 1.3999 2.5771 2.3801 1.3443 2.2598 2.0918 1.5641 2.2200 1.9755 1.9379 2.1106 2.3879 2.5879 2.7821 3.3333 2.2867 2.5168 2.6785 2.7294 1.8180 1.2124 1.4118 1.1369 1.4091 1.8096 1.4727 1.4146 1.2858 1.2877 1.2321 1.2238 1.3497 1.2701 1.3101 1.2299 1.3730 1.4046 1.1959 1.3090 2.1153 1.4364 1.2973 1.3246 1.3282 1.7882 1.8828 3.1600 1.5336 3.1223 3.1164 1.0965 1.1762 1.2696 1.1101 1.9956 1.1149 1.0881 1.0838 1.1475 1.0937 1.0938 1.6901 3.1823 4.7019 5.9813 6.8051 1.0660 1.0679 1.0651 1.0688 1.0588 1.0667 1.0654 1.0957 1.1033 1.0873 1.0588 1.0587 1.0630 1.0582 1.0960 1.0957 1.0905 1.0845 1.0898 1.1114 1.1119 1.1114 1.1114 1.0960 1.0964 1.0641</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="156">0.0008 0.0017 0.0028 0.0034 0.0048 0.0057 0.0140 0.0102 0.0142 0.0079 0.0089 0.0109 0.0127 0.0234 0.0349 0.0490 0.0583 0.0801 0.1240 0.0993 0.1033 0.1328 0.0718 0.1080 0.1496 0.1662 0.1450 0.2104 0.1913 0.3431 0.3607 0.3141 0.3556 0.5087 0.4252 0.6434 0.6955 0.4595 0.4628 0.4662 0.6164 0.5273 0.2427 0.8857 0.8851 1.4539 1.4840 1.5661 1.6683 1.5343 1.7335 1.6853 1.5680 0.4793 0.4037 0.4291 0.4507 0.7244 0.4782 1.3991 1.3151 1.5833 0.9720 1.9690 0.7363 1.3942 1.3311 0.7619 1.2908 1.2166 0.9224 1.3495 1.2118 1.2456 1.3647 1.5687 1.7087 1.8427 2.2587 1.5666 1.7616 1.9043 1.9554 1.3294 0.9822 1.1538 0.9323 1.1851 1.5394 1.3013 1.2505 1.1691 1.1900 1.1419 1.1425 1.2809 1.2113 1.2554 1.1918 1.3417 1.3872 1.1855 1.2988 2.1300 1.5360 1.4075 1.4532 1.4593 1.9710 2.0958 3.5462 1.7349 3.7295 3.8287 1.3597 1.4636 1.5832 1.3948 2.5175 1.4096 1.3911 1.3878 1.4712 1.4192 1.4269 2.2324 4.4020 7.1916 9.2304 10.6948 3.1981 5.4248 5.4314 5.4727 5.4911 5.5657 5.5787 5.8440 5.9249 5.9647 5.8250 5.8256 5.8553 5.8531 6.0919 6.1075 6.0875 6.2419 6.3254 6.4677 6.4778 6.4868 6.4904 6.4342 6.5103 7.4393</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="156">0.0469 0.0481 0.2209 0.1003 0.6851 0.4878 1.2575 1.2029 4.0764 1.1490 2.1750 1.5196 3.5495 0.3835 4.1227 0.7750 1.5347 6.5718 3.0687 1.5118 0.2866 12.3959 1.1683 1.9815 2.7031 3.1375 1.1984 1.7207 9.2083 1.8728 0.6118 9.8951 10.1918 6.8124 2.8110 4.7317 2.6690 16.4603 6.0414 12.6320 33.8872 20.6993 95.2424 3.7630 10.5478 17.2385 5.3911 94.2153 81.6528 71.0155 21.8598 67.3343 8.0800 70.3568 5.6858 19.9874 12.1864 3.3985 10.5673 37.9451 11.9211 11.2816 2.1460 20.9262 0.4613 5.0322 68.4131 0.3231 25.2766 34.8416 6.3610 23.2856 9.2797 5.7744 14.2575 21.6409 12.8737 3.4878 10.3763 5.7789 42.8707 24.8954 10.3052 47.3689 35.1855 24.7687 1.0255 13.0276 79.3192 26.8695 6.6863 103.7674 33.5738 12.7178 13.3774 44.0374 70.2772 11.2493 4.1179 20.1091 20.7768 3.7940 26.3668 80.7526 18.8292 0.1569 6.6652 3.8540 32.6336 13.0227 37.1866 7.6970 46.1350 64.3728 4.4822 9.9389 10.6832 8.5925 79.1829 15.3280 33.6275 3.0790 17.6339 2.4173 14.9360 215.4105 68.8461 36.3108 0.2907 2.4321 1657.1275 30.8109 37.4934 68.2487 15.5882 11.1370 33.5924 12.9405 15.1537 9.6922 12.6733 14.1627 32.2141 17.0328 3.8926 15.5406 8.2473 1.7498 20.5107 11.2722 16.5443 12.0980 20.5179 31.8200 16.2676 111.9707</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="54">17 17 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        x3="-2.353059"
                        y3="-1.984339"
                        z3="0.424701"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.964936"
                        y3="-2.658924"
                        z3="0.08098"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.364423"
                        y3="0.021047"
                        z3="1.408467"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.917292"
                        y3="-0.675073"
                        z3="-0.135585"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.908419"
                        y3="1.491424"
                        z3="-0.927141"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.202258"
                        y3="1.322729"
                        z3="-1.43922"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.981505"
                        y3="1.936173"
                        z3="0.289202"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.682377"
                        y3="2.519301"
                        z3="2.022673"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.430698"
                        y3="3.846057"
                        z3="1.79491"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.084559"
                        y3="4.120834"
                        z3="2.667295"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.091197"
                        y3="1.754492"
                        z3="-1.010414"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.7991"
                        y3="1.112612"
                        z3="0.526893"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.9003"
                        y3="-1.312691"
                        z3="2.062831"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.217749"
                        y3="-0.728912"
                        z3="2.394528"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.095643"
                        y3="-2.164665"
                        z3="1.887872"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.732323"
                        y3="-2.829514"
                        z3="0.335707"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.474975"
                        y3="-0.582562"
                        z3="-2.361388"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.746171"
                        y3="-0.614236"
                        z3="-2.896606"/>
                  <atom elementType="H"
                        id="a53"
                        x3="0.342131"
                        y3="-2.425644"
                        z3="-1.971966"/>
                  <atom elementType="H"
                        id="a54"
                        x3="2.922996"
                        y3="-1.285926"
                        z3="-0.674858"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a53" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a54" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">442.03819999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H26Cl4N2O2/c21-5-9-25(10-6-22)13-17-15-3-1-2-4-16(15)18(20(28)19(17)27)14-26(11-7-23)12-8-24/h1-4,27-28H,5-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,21,22,25,26,27,28,17,18,19,20,13,14,11,12,9,10,15,16,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:54ClClClClOONNC3C3C3C3CCC3C3CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10s11;s7s9;s8s10;s5s9;s6s10s15;s7;s7;s8;s8;s11;s12;s21;s22s23;s1s17;s2s18;s3s19;s4s20;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
