<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210197</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,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="-2.13297"
                        y3="-1.4961"
                        z3="1.95439"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.52868"
                        y3="-3.31796"
                        z3="1.37756"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.53678"
                        y3="1.87636"
                        z3="-2.02444"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.45633"
                        y3="0.28177"
                        z3="-0.40054"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.65419"
                        y3="0.6889"
                        z3="-0.04684"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.66336"
                        y3="-0.49307"
                        z3="-0.26878"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.61512"
                        y3="-1.73476"
                        z3="0.40706"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.33231"
                        y3="1.63129"
                        z3="-0.06711"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.79008"
                        y3="-2.51614"
                        z3="0.45424"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.11244"
                        y3="2.30998"
                        z3="-0.32536"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.84693"
                        y3="-0.03308"
                        z3="-0.86905"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.97243"
                        y3="-2.04452"
                        z3="-0.13669"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.3472"
                        y3="-2.2089"
                        z3="1.03946"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.00048"
                        y3="-0.8116"
                        z3="-0.79051"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.39808"
                        y3="2.34693"
                        z3="0.54398"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.79882"
                        y3="-3.85056"
                        z3="1.12908"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.00892"
                        y3="3.68569"
                        z3="-0.04598"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.07447"
                        y3="1.65243"
                        z3="-0.92782"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.2585"
                        y3="3.69509"
                        z3="0.82745"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.06621"
                        y3="4.3791"
                        z3="0.52527"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.76061"
                        y3="-0.15247"
                        z3="-0.33751"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.07451"
                        y3="-1.20956"
                        z3="0.5497"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.55691"
                        y3="0.01853"
                        z3="-1.48912"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.16307"
                        y3="-2.04514"
                        z3="0.28214"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.6325"
                        y3="-0.83106"
                        z3="-1.73649"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.95135"
                        y3="-1.87063"
                        z3="-0.85378"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.64556"
                        y3="-0.23024"
                        z3="-0.74803"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.85756"
                        y3="0.91665"
                        z3="-1.4033"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.87769"
                        y3="-2.6476"
                        z3="-0.08923"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.52872"
                        y3="-2.87648"
                        z3="1.8935"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.73063"
                        y3="-2.76909"
                        z3="0.32086"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.73333"
                        y3="-1.38508"
                        z3="1.43072"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.92376"
                        y3="-0.45975"
                        z3="-1.2499"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.3217"
                        y3="1.82978"
                        z3="0.8001"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.04435"
                        y3="-4.52297"
                        z3="0.69475"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.57815"
                        y3="-3.75762"
                        z3="2.20268"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.76723"
                        y3="-4.36121"
                        z3="1.04528"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.92315"
                        y3="4.20417"
                        z3="-0.28502"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.08311"
                        y3="4.2383"
                        z3="1.29319"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.97959"
                        y3="5.44068"
                        z3="0.73971"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.26923"
                        y3="0.63567"
                        z3="0.90519"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.32355"
                        y3="0.8264"
                        z3="-2.19561"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.2385"
                        y3="-0.68278"
                        z3="-2.63285"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.79591"
                        y3="-2.52969"
                        z3="-1.04933"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a41" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
               </bondArray>
               <formula concise="C 21 H 18 Cl 2 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">367.14349999999973</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/C21H18Cl2N2O/c1-13-7-5-11-17(14(13)2)24-18-10-4-3-8-15(18)21(26)25-19-12-6-9-16(22)20(19)23/h3-12,24-25H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,20,19,14,25,12,17,26,15,11,23,9,7,10,24,6,8,21,22,18,2,1,4,5,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1/rA:44ClClO1NNC3C3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s8;s6;s9;s7;s11s12;s8;s9;s10;s3s5s10;s15;s17s19;s5;s1s21;s21;s2s22;s23;s24s25;s4;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s19;s20;s5;s23;s25;s26;/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-25718.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=000210197.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">000210197</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="44">3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 15 16 16 16 17 17 19 19 20 21 21 22 23 23 24 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">22 24 18 6 8 27 18 21 41 7 11 9 13 10 15 12 16 17 18 14 28 14 29 30 31 32 33 19 34 35 36 37 20 38 20 39 40 22 23 24 25 42 26 26 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.7152 1.7186 1.211 1.4404 1.3956 1.0199 1.4285 1.4201 1.0283 1.4145 1.4046 1.4118 1.4941 1.4196 1.4218 1.4034 1.4954 1.4076 1.4846 1.3939 1.0897 1.3958 1.0888 1.0991 1.1002 1.0994 1.0896 1.3847 1.0891 1.1 1.1 1.098 1.3875 1.093 1.4074 1.0918 1.0865 1.4153 1.4105 1.3981 1.3928 1.0983 1.3936 1.4006 1.0921 1.089</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">6 6 8 18 18 21 4 4 7 6 6 9 4 4 10 7 7 12 8 8 17 6 6 14 9 9 14 7 7 7 30 30 31 11 11 12 8 8 19 9 9 9 35 35 36 10 10 20 3 3 5 15 15 20 17 17 19 5 5 22 1 1 21 21 21 25 2 2 22 23 23 26 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">4 4 4 5 5 5 6 6 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">8 27 27 21 41 41 7 11 11 9 13 13 10 15 15 12 16 16 17 18 18 14 28 28 14 29 29 30 31 32 31 32 32 12 33 33 19 34 34 35 36 37 36 37 37 20 38 38 5 10 10 20 39 39 19 40 40 22 23 23 21 24 24 25 42 42 22 26 26 26 43 43 25 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="75">124.9448 115.294 119.7479 126.1288 116.9985 116.777 119.1664 119.3988 121.36 118.2562 120.646 121.0943 119.6811 121.5198 118.7947 120.0705 120.9187 119.0108 119.6256 123.302 117.04 119.365 120.2097 120.4191 120.7293 119.7344 119.5358 112.4267 111.1438 112.7488 106.9075 105.7136 107.5225 120.2055 119.8099 119.9818 120.165 119.8532 119.9779 111.3021 111.3395 112.6887 107.4239 106.888 106.9011 120.9383 118.8761 120.1855 121.8896 126.2131 111.8962 120.9732 119.7104 119.3164 119.4118 120.5855 120.0027 119.1453 122.3535 118.499 121.0923 118.9662 119.9404 120.4658 119.6315 119.9026 119.096 119.4673 121.4362 121.107 119.4373 119.4556 118.5476 120.6152 120.8371</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="104">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">8 8 27 27 6 6 27 27 21 21 41 41 18 18 41 41 4 4 11 11 4 4 7 7 6 6 13 13 6 6 6 9 9 9 4 4 15 15 4 4 10 10 7 7 16 16 7 7 7 12 12 12 8 8 18 18 8 8 17 17 6 6 28 28 9 9 29 29 8 8 34 34 10 10 38 38 15 15 39 39 5 5 23 23 5 5 22 22 1 1 21 21 21 21 42 42 2 2 22 22 23 23 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">6 6 6 6 8 8 8 8 18 18 18 18 21 21 21 21 7 7 7 7 11 11 11 11 9 9 9 9 13 13 13 13 13 13 10 10 10 10 15 15 15 15 12 12 12 12 16 16 16 16 16 16 17 17 17 17 18 18 18 18 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="104">7 11 7 11 10 15 10 15 3 10 3 10 22 23 22 23 9 13 9 13 14 28 14 28 12 16 12 16 30 31 32 30 31 32 17 18 17 18 19 34 19 34 14 29 14 29 35 36 37 35 36 37 20 38 20 38 3 5 3 5 12 33 12 33 11 33 11 33 20 39 20 39 19 40 19 40 17 40 17 40 1 24 1 24 25 42 25 42 2 26 2 26 26 43 26 43 25 44 25 44 24 44 24 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="104">129.2111 -53.8902 -49.4535 127.4452 175.8235 -4.9443 -5.5671 173.6651 3.1979 -177.1542 -173.1146 6.5333 169.3342 -10.1122 -14.3461 166.2075 176.1943 -3.1368 -0.6415 -179.9726 -177.2364 1.8625 -0.4078 178.691 1.2413 -178.7665 -179.4307 0.5615 -152.3344 87.8672 -32.9439 28.3537 -91.4447 147.7441 -177.0689 0.7957 3.678 -178.4574 178.1161 -2.611 -2.6451 176.6278 -0.8129 179.4476 179.1948 -0.5447 57.2545 -62.5729 177.3191 -122.7533 117.4194 -2.6886 -2.4284 177.6885 179.5754 -0.3077 -112.3847 67.9857 65.5312 -114.0983 0.8644 -179.7373 -178.2325 1.1657 -0.262 -179.6592 179.478 0.0808 0.3078 -179.7585 -178.9642 0.9695 0.0648 -179.9181 179.9464 -0.0366 1.0111 -179.0059 -178.9228 1.0602 -0.6141 179.7759 178.8537 -0.7563 179.9216 0.0831 0.4718 -179.3667 0.6369 -179.0945 -179.7448 0.5238 0.0593 179.9385 179.8974 -0.2234 -179.7177 0.2381 0.0127 179.9686 -0.3064 179.7379 179.8144 -0.1413</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">235</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">264</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">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 20100 NPrTT= 101174 LenC2= 16671 LenP2D= 50649.</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= 312 RedAO= T EigKep= 4.90D-04 NBF= 312</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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 17 out of a maximum of 235</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="126">0.00097 0.00313 0.00491 0.01058 0.01365 0.01420 0.01482 0.01493 0.01535 0.01611 0.01671 0.01732 0.01813 0.01894 0.01941 0.01969 0.01991 0.02017 0.02040 0.02060 0.02074 0.02089 0.02097 0.02107 0.02120 0.02127 0.02130 0.02136 0.02143 0.02149 0.02155 0.02158 0.02191 0.02454 0.03038 0.03662 0.06567 0.07109 0.07130 0.07176 0.07230 0.15159 0.15615 0.15817 0.15888 0.15975 0.15994 0.15996 0.15999 0.16000 0.16000 0.16000 0.16002 0.16008 0.16016 0.16036 0.16045 0.16090 0.16102 0.20350 0.21976 0.22038 0.22223 0.22597 0.23210 0.23336 0.23396 0.23678 0.24474 0.24635 0.24855 0.24888 0.24966 0.25029 0.25127 0.25490 0.26077 0.26678 0.29740 0.32921 0.33128 0.33551 0.33640 0.33688 0.33693 0.33701 0.33754 0.33799 0.33912 0.34071 0.34466 0.34578 0.34620 0.34862 0.34874 0.34914 0.34959 0.35026 0.35252 0.37148 0.39096 0.40038 0.40681 0.40806 0.40840 0.41121 0.42016 0.42487 0.42705 0.43043 0.43748 0.44039 0.44271 0.44379 0.45059 0.45312 0.46190 0.46215 0.46299 0.46459 0.46918 0.49193 0.51761 0.54833 0.70624 0.91083</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.52984571D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00073187 0.00000045</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000041 0.00000014</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="225">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="225">3.45020 3.42478 2.39082 2.70189 2.65936 1.93197 2.67660 2.67798 1.94157 2.70323 2.68246 2.69506 2.87088 2.72126 2.69696 2.67903 2.87464 2.68060 2.83769 2.65894 2.06657 2.66797 2.07099 2.07981 2.09833 2.08912 2.07039 2.65648 2.06558 2.09035 2.09201 2.08449 2.65805 2.06967 2.67762 2.07090 2.06745 2.69699 2.68843 2.65932 2.66106 2.06074 2.66311 2.66759 2.06821 2.06539 2.22997 2.01172 2.03056 2.23184 2.02133 2.01016 2.06046 2.11677 2.10420 2.07852 2.08144 2.12320 2.11066 2.11520 2.05732 2.08690 2.11649 2.07977 2.09077 2.16084 2.03079 2.09004 2.09429 2.09829 2.10882 2.08188 2.09245 1.95354 1.95732 1.94002 1.85978 1.88060 1.86775 2.09761 2.08838 2.09697 2.11330 2.07943 2.09040 1.95319 1.95264 1.93160 1.86786 1.87921 1.87550 2.12066 2.05552 2.10700 2.14589 2.14763 1.98900 2.11025 2.07750 2.09543 2.07109 2.10352 2.10850 2.07176 2.14832 2.06296 2.07300 2.09921 2.11098 2.09555 2.06773 2.11970 2.10864 2.06935 2.10519 2.12090 2.08077 2.08151 2.07075 2.09116 2.12127 2.64380 -0.56119 -0.66334 2.41486 2.77026 -0.37252 -0.20426 2.93615 0.06081 -3.11889 -2.85595 0.24754 -2.96722 0.19311 -0.04925 3.11108 3.08043 -0.05516 0.00175 -3.13384 -3.09615 0.00935 -0.01953 3.08598 0.01672 -3.13313 -3.13103 0.00230 -2.89724 1.29670 -0.79336 0.25051 -1.83873 2.35440 -3.05851 0.03907 0.08423 -3.10137 3.09337 -0.05973 -0.04938 3.08070 -0.01778 3.13300 3.13190 -0.00051 1.01063 -1.08549 3.10670 -2.13919 2.04788 -0.04312 -0.06093 3.08579 3.12147 -0.01500 -2.30008 0.87966 0.79889 -2.30455 0.01869 3.13747 -3.08673 0.03205 -0.00007 -3.11873 3.13228 0.01362 -0.01098 3.13246 -3.14099 0.00245 -0.00026 -3.12889 3.13606 0.00743 0.03656 -3.11803 -3.10690 0.02170 0.03236 -3.11371 -3.12704 0.01007 3.11276 -0.04976 -0.01018 3.11048 -0.00608 3.13375 3.14007 -0.00329 0.00367 3.14129 -3.11637 0.02126 3.13640 -0.00076 -0.00347 -3.14063 0.00329 3.14037 -3.13433 0.00275</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="225">3.45011 3.42476 2.39082 2.70187 2.65937 1.93200 2.67671 2.67799 1.94155 2.70322 2.68243 2.69507 2.87091 2.72112 2.69702 2.67906 2.87464 2.68071 2.83767 2.65896 2.06658 2.66794 2.07099 2.07980 2.09833 2.08909 2.07040 2.65640 2.06560 2.09036 2.09200 2.08448 2.65798 2.06967 2.67771 2.07089 2.06745 2.69699 2.68837 2.65937 2.66110 2.06074 2.66311 2.66755 2.06820 2.06541 2.22989 2.01171 2.03052 2.23193 2.02114 2.01030 2.06035 2.11687 2.10421 2.07851 2.08140 2.12326 2.11074 2.11509 2.05735 2.08690 2.11652 2.07973 2.09076 2.16088 2.03077 2.09004 2.09436 2.09822 2.10881 2.08187 2.09247 1.95354 1.95728 1.93999 1.85980 1.88065 1.86776 2.09761 2.08834 2.09701 2.11332 2.07928 2.09053 1.95313 1.95271 1.93158 1.86783 1.87925 1.87549 2.12065 2.05546 2.10707 2.14591 2.14776 1.98884 2.11022 2.07755 2.09542 2.07111 2.10354 2.10846 2.07166 2.14831 2.06307 2.07304 2.09923 2.11091 2.09549 2.06777 2.11973 2.10863 2.06940 2.10515 2.12087 2.08081 2.08149 2.07082 2.09110 2.12125 2.64456 -0.56031 -0.66358 2.41473 2.76938 -0.37353 -0.20412 2.93615 0.06085 -3.11884 -2.85613 0.24737 -2.96804 0.19197 -0.04989 3.11012 3.08028 -0.05502 0.00149 -3.13381 -3.09605 0.00947 -0.01932 3.08621 0.01684 -3.13296 -3.13120 0.00219 -2.89533 1.29861 -0.79141 0.25271 -1.83653 2.35663 -3.05865 0.03901 0.08422 -3.10131 3.09344 -0.05964 -0.04943 3.08067 -0.01772 3.13302 3.13190 -0.00055 1.01150 -1.08459 3.10757 -2.13826 2.04883 -0.04219 -0.06090 3.08579 3.12143 -0.01506 -2.30001 0.87972 0.79903 -2.30442 0.01867 3.13744 -3.08678 0.03199 -0.00017 -3.11883 3.13222 0.01356 -0.01089 3.13248 -3.14092 0.00245 -0.00025 -3.12896 3.13609 0.00738 0.03649 -3.11802 -3.10690 0.02178 0.03230 -3.11390 -3.12680 0.01019 3.11300 -0.04949 -0.01027 3.11044 -0.00622 3.13358 3.14005 -0.00335 0.00365 3.14122 -3.11642 0.02116 3.13633 -0.00076 -0.00350 -3.14059 0.00336 3.14037 -3.13421 0.00280</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000059 0.000012 0.003622 0.000732</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">-1.002759e-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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 15 16 16 16 17 17 19 19 20 21 21 22 23 23 24 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">22 24 18 6 8 27 18 21 41 7 11 9 13 10 15 12 16 17 18 14 28 14 29 30 31 32 33 19 34 35 36 37 20 38 20 39 40 22 23 24 25 42 26 26 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.8258 1.8123 1.2652 1.4298 1.4073 1.0224 1.4164 1.4171 1.0274 1.4305 1.4195 1.4262 1.5192 1.44 1.4272 1.4177 1.5212 1.4185 1.5016 1.4071 1.0936 1.4118 1.0959 1.1006 1.1104 1.1055 1.0956 1.4057 1.0931 1.1062 1.107 1.1031 1.4066 1.0952 1.4169 1.0959 1.094 1.4272 1.4227 1.4073 1.4082 1.0905 1.4093 1.4116 1.0945 1.093</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">6 6 8 18 18 21 4 4 7 6 6 9 4 4 10 7 7 12 8 8 17 6 6 14 9 9 14 7 7 7 30 30 31 11 11 12 8 8 19 9 9 9 35 35 36 10 10 20 3 3 5 15 15 20 17 17 19 5 5 22 1 1 21 21 21 25 2 2 22 23 23 26 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">4 4 4 5 5 5 6 6 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">8 27 27 21 41 41 7 11 11 9 13 13 10 15 15 12 16 16 17 18 18 14 28 28 14 29 29 30 31 32 31 32 32 12 33 33 19 34 34 35 36 37 36 37 37 20 38 38 5 10 10 20 39 39 19 40 40 22 23 23 21 24 24 25 42 42 22 26 26 26 43 43 25 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="75">127.7678 115.2632 116.3423 127.8748 115.8137 115.1738 118.0555 121.2821 120.5616 119.0907 119.2579 121.6505 120.9321 121.192 117.8759 119.5704 121.2658 119.1622 119.7926 123.8071 116.3557 119.7504 119.994 120.2232 120.8264 119.2832 119.8884 111.9298 112.1461 111.155 106.5575 107.7503 107.0142 120.1842 119.6553 120.1475 121.0834 119.1423 119.771 111.9097 111.878 110.6726 107.0206 107.6706 107.4583 121.5047 117.7724 120.7223 122.9503 123.0501 113.9616 120.9087 119.032 120.0592 118.6648 120.523 120.808 118.7029 123.0898 118.1989 118.7739 120.2756 120.95 120.0663 118.4724 121.4501 120.8163 118.5652 120.6184 121.5184 119.2193 119.2619 118.6451 119.8146 121.5398</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="103">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">8 8 27 27 6 6 27 27 21 21 41 41 18 18 41 41 4 4 11 11 4 4 7 7 6 6 13 13 6 6 6 9 9 9 4 4 15 15 4 4 10 10 7 7 16 16 7 7 7 12 12 12 8 8 18 18 8 8 17 17 6 6 28 28 9 9 29 29 8 8 34 34 10 10 38 38 15 15 39 39 5 5 23 23 5 5 22 22 1 1 21 21 21 21 42 42 2 2 22 22 23 23 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">6 6 6 6 8 8 8 8 18 18 18 18 21 21 21 21 7 7 7 7 11 11 11 11 9 9 9 9 13 13 13 13 13 13 10 10 10 10 15 15 15 15 12 12 12 12 16 16 16 16 16 16 17 17 17 17 18 18 18 18 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="103">7 11 7 11 10 15 10 15 3 10 3 10 22 23 22 23 9 13 9 13 14 28 14 28 12 16 12 16 30 31 32 30 31 32 17 18 17 18 19 34 19 34 14 29 14 29 35 36 37 35 36 37 20 38 20 38 3 5 3 5 12 33 12 33 11 33 11 33 20 39 20 39 19 40 19 40 17 40 17 40 1 24 1 24 25 42 25 42 2 26 2 26 26 43 26 43 25 44 25 44 24 44 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="103">151.4784 -32.1536 -38.0069 138.3611 158.7242 -21.344 -11.703 168.2288 3.4839 -178.6993 -163.6338 14.183 -170.009 11.0645 -2.8217 178.2518 176.4954 -3.1605 0.1001 -179.5558 -177.3965 0.536 -1.1189 176.8136 0.9578 -179.5154 -179.3949 0.1319 -165.9999 74.2953 -45.4563 14.3534 -105.3515 134.897 -175.24 2.2387 4.826 -177.6953 177.2368 -3.4226 -2.8294 176.5113 -1.0185 179.5078 179.4447 -0.029 57.9049 -62.1939 178.0006 -122.5665 117.3348 -2.4707 -3.491 176.8025 178.8469 -0.8597 -131.7851 50.4006 45.7731 -132.0412 1.071 179.7639 -176.8566 1.8362 -0.0039 -178.6902 179.4667 0.7804 -0.6289 179.4768 -179.9655 0.1402 -0.0148 -179.2721 179.6832 0.4259 2.0948 -178.6502 -178.012 1.2431 1.8544 -178.4025 -179.1662 0.577 178.348 -2.8509 -0.5835 178.2176 -0.3482 179.5509 179.9125 -0.1884 0.2101 179.9825 -178.5546 1.2179 179.7026 -0.0433 -0.1987 -179.9446 0.1884 179.9298 -179.5839</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.132971"
                                 y3="-1.496102"
                                 z3="1.954392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.528679"
                                 y3="-3.317964"
                                 z3="1.377562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.536778"
                                 y3="1.876364"
                                 z3="-2.024444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.456331"
                                 y3="0.28177"
                                 z3="-0.400537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.65419"
                                 y3="0.688904"
                                 z3="-0.046839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.663358"
                                 y3="-0.493067"
                                 z3="-0.268777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.615124"
                                 y3="-1.734756"
                                 z3="0.407057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.332314"
                                 y3="1.631291"
                                 z3="-0.067111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.790078"
                                 y3="-2.516139"
                                 z3="0.45424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.112443"
                                 y3="2.309977"
                                 z3="-0.325358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.846931"
                                 y3="-0.033075"
                                 z3="-0.86905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.972433"
                                 y3="-2.044522"
                                 z3="-0.136694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.347204"
                                 y3="-2.208898"
                                 z3="1.039464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.000476"
                                 y3="-0.811597"
                                 z3="-0.79051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.398082"
                                 y3="2.346934"
                                 z3="0.543975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.798817"
                                 y3="-3.85056"
                                 z3="1.129083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.008915"
                                 y3="3.685693"
                                 z3="-0.045983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.074471"
                                 y3="1.652431"
                                 z3="-0.927817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.258499"
                                 y3="3.695086"
                                 z3="0.827445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.066212"
                                 y3="4.379096"
                                 z3="0.525273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.760614"
                                 y3="-0.152474"
                                 z3="-0.337505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.074515"
                                 y3="-1.209562"
                                 z3="0.549697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.556912"
                                 y3="0.018533"
                                 z3="-1.48912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.163068"
                                 y3="-2.045137"
                                 z3="0.28214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.632502"
                                 y3="-0.831061"
                                 z3="-1.736493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.951354"
                                 y3="-1.870629"
                                 z3="-0.853775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.645562"
                                 y3="-0.230243"
                                 z3="-0.748032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.857557"
                                 y3="0.916653"
                                 z3="-1.403304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.877689"
                                 y3="-2.647599"
                                 z3="-0.089233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.528715"
                                 y3="-2.876476"
                                 z3="1.893503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.730626"
                                 y3="-2.769089"
                                 z3="0.320856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.733327"
                                 y3="-1.385075"
                                 z3="1.430721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.923762"
                                 y3="-0.459745"
                                 z3="-1.249904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.321703"
                                 y3="1.829778"
                                 z3="0.800103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.044355"
                                 y3="-4.52297"
                                 z3="0.694745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.578149"
                                 y3="-3.757621"
                                 z3="2.202678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.767232"
                                 y3="-4.36121"
                                 z3="1.045284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.923153"
                                 y3="4.204174"
                                 z3="-0.285024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.083114"
                                 y3="4.238302"
                                 z3="1.293186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.979592"
                                 y3="5.440683"
                                 z3="0.739711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.269229"
                                 y3="0.635674"
                                 z3="0.905188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.323552"
                                 y3="0.826404"
                                 z3="-2.195609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.238502"
                                 y3="-0.682781"
                                 z3="-2.632849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.795908"
                                 y3="-2.529694"
                                 z3="-1.049334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a41" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 18 Cl 2 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">367.14349999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18Cl2N2O/c1-13-7-5-11-17(14(13)2)24-18-10-4-3-8-15(18)21(26)25-19-12-6-9-16(22)20(19)23/h3-12,24-25H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,20,19,14,25,12,17,26,15,11,23,9,7,10,24,6,8,21,22,18,2,1,4,5,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1/rA:44ClClO1NNC3C3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s8;s6;s9;s7;s11s12;s8;s9;s10;s3s5s10;s15;s17s19;s5;s1s21;s21;s2s22;s23;s24s25;s4;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s19;s20;s5;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 3.064528 0.000000 5.249772 6.892471 0.000000 4.646462 7.206946 3.760120 0.000000 3.001401 5.132894 2.309712 3.156929 0.000000 5.380830 7.900372 5.132028 1.440364 4.481912 0.000000 4.999561 7.381216 6.015869 2.461988 4.930232 1.414521 0.000000 5.086773 7.805988 3.481796 1.395622 3.131726 2.515004 3.633278 0.000000 6.194630 8.408161 7.335758 3.742367 6.337463 2.425917 1.411844 4.849081 0.000000 4.972462 7.490906 2.407248 2.434196 2.413803 3.790439 4.812454 1.419645 6.117530 0.000000 6.772850 9.273004 5.827968 2.456339 5.608887 1.404552 2.457950 3.120340 2.814238 4.442060 0.000000 7.426989 9.704935 7.829864 4.224242 7.168809 2.785011 2.438960 5.173675 1.403420 6.528151 2.418475 0.000000 3.668350 5.989185 5.864661 2.879052 4.311111 2.527416 1.494112 3.996471 2.530715 4.879304 3.824299 3.814794 0.000000 7.673923 10.088965 7.175195 3.729409 6.862152 2.415737 2.824233 4.466142 2.433090 5.818372 1.393891 1.395839 4.318293 0.000000 6.106443 8.986988 4.722429 2.458435 4.418035 2.965897 4.089749 1.421771 5.059168 2.445660 3.124139 5.135706 4.701644 4.304605 0.000000 6.435116 8.348209 8.438659 4.990304 7.191996 3.809992 2.529640 6.129046 1.495383 7.325092 4.309065 2.498267 2.951862 3.790002 6.380701 0.000000 5.953165 8.465663 3.094696 3.715833 3.427341 4.955577 6.031487 2.443849 7.280806 1.407609 5.407129 7.581563 6.141288 6.759853 2.801508 8.516998 0.000000 4.397819 6.476971 1.210977 2.926037 1.428489 4.359915 5.183439 2.556145 6.553693 1.484617 5.202363 7.131507 4.964329 6.557078 3.834988 7.633000 2.466883 0.000000 6.892275 9.775034 5.083812 3.715123 5.011052 4.348131 5.457755 2.432550 6.408146 2.802327 4.393222 6.421690 5.977662 5.517826 1.384685 7.707162 2.413212 4.285099 0.000000 6.840695 9.553739 4.420439 4.218696 4.620110 5.188387 6.308113 2.823502 7.414092 2.431975 5.398499 7.547160 6.614001 6.644773 2.429796 8.692465 1.387450 3.758816 1.407383 0.000000 2.729847 4.010964 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2.401922 0.000000 3.996168 2.693009 5.202860 6.774708 4.251311 7.760396 7.672011 7.236489 8.862292 6.587771 8.988140 9.951180 6.585637 10.008220 8.588117 9.187891 7.491963 5.239051 9.262055 8.784756 2.831595 2.435009 2.432502 1.393611 1.400557 0.000000 4.077467 6.389440 3.290840 1.019930 2.573978 2.090517 2.734404 2.097758 4.069246 2.629750 3.209717 4.731507 2.757267 4.393752 3.373789 5.154927 4.028988 2.556423 4.526798 4.800444 3.431707 4.059820 4.274563 5.241948 5.403332 5.833311 0.000000 7.278869 9.797660 5.514137 2.678527 5.680777 2.168081 3.442531 2.944991 3.903727 4.138744 1.089736 3.408197 4.694471 2.160701 2.822706 5.398403 4.931729 5.009227 3.905498 4.847631 6.788162 7.509236 7.469159 8.714548 8.674481 9.255692 3.472991 0.000000 8.347037 10.530592 8.898629 5.312864 8.237915 3.873780 3.424021 6.242581 2.161195 7.607324 3.401151 1.088780 4.689532 2.152254 6.119965 2.693161 8.634522 8.217421 7.359924 8.538289 8.994863 9.089452 9.903517 10.065668 10.792469 10.883767 5.801102 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9.644220 9.716384 10.318971 5.484170 4.347893 7.558860 7.307298 7.455411 6.096129 6.050474 2.470029 8.781772 8.062693 8.766374 4.306052 0.000000 7.699512 10.366378 5.164982 5.304887 5.489524 6.249920 7.366990 3.909839 8.443420 3.418719 6.385278 8.528726 7.664273 7.589472 3.409063 9.717347 2.153954 4.620679 2.165735 1.086487 6.814172 7.790869 7.412642 9.093614 8.772796 9.548330 5.872338 5.774257 9.492039 8.414743 8.224219 6.865065 7.951002 4.304389 10.175443 9.669621 10.512692 2.489874 2.485329 0.000000 2.528112 5.145717 3.192748 3.042835 1.028292 4.256465 4.577693 2.950363 5.977781 2.495306 5.456211 6.872213 3.867214 6.654261 4.063011 6.772113 3.441075 2.105144 4.670215 4.428524 2.095159 2.605826 3.368541 3.993650 4.521216 4.788899 2.673831 5.629567 7.927622 4.597875 3.991651 2.893068 7.588378 4.744848 6.727771 6.669452 7.837559 3.777640 5.663246 5.307795 0.000000 4.902451 5.603184 2.079489 5.134802 2.724498 6.426257 6.971462 5.182223 8.294457 4.183884 7.342635 9.016913 6.441639 8.599232 6.523375 9.146350 4.888943 2.710716 6.966167 6.268560 2.174316 3.426935 1.098289 3.884556 2.161325 3.424068 4.354980 7.225249 10.058248 7.346880 5.974657 5.873600 9.384101 7.358020 8.804555 9.380389 10.142757 4.563067 8.053453 6.958787 3.724455 0.000000 5.598981 4.850921 4.541161 7.122806 4.627771 8.250104 8.486879 7.423851 9.716305 6.550857 9.277834 10.599449 7.693272 10.404205 8.808450 10.288833 7.301426 5.069468 9.345821 8.680193 3.419029 3.884448 2.151209 3.392600 1.092098 2.158365 6.195122 9.317095 11.571525 8.431808 6.979079 7.257311 11.249819 9.559039 9.717286 10.515241 11.277155 6.929419 10.434563 9.356050 5.478244 2.477065 0.000000 4.848483 2.849046 6.205189 7.805142 5.340243 8.735920 8.573124 8.312046 9.703198 7.671712 9.962427 10.817831 7.449163 10.935299 9.667554 9.927182 8.563511 6.308479 10.351022 9.864049 3.920572 3.421349 3.420523 2.161894 2.170497 1.088982 6.846225 10.256315 11.713606 7.901307 6.673108 7.077551 11.902755 10.274057 9.228500 9.997816 10.923452 8.347029 11.407463 10.612963 5.859226 4.323180 2.495858 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2250157 0.1180732 0.0874311</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="95">-10.02148 -9.97860 -9.97796 -9.97629 -9.96148 -9.94424 -9.92288 -9.92084 -9.91495 -9.91381 -9.91325 -9.91275 -9.90971 -9.90734 -9.90222 -9.90168 -9.90123 -9.89807 -9.89675 -9.89308 -9.89147 -9.21672 -9.19982 -7.04195 -7.02844 -7.02813 -7.02531 -7.01168 -7.01085 -0.99920 -0.89059 -0.87592 -0.85593 -0.81499 -0.79442 -0.77867 -0.77338 -0.71590 -0.71228 -0.69986 -0.68415 -0.67466 -0.66731 -0.63726 -0.61574 -0.61129 -0.57298 -0.56986 -0.56669 -0.53460 -0.52796 -0.52266 -0.51177 -0.49367 -0.47154 -0.46656 -0.45377 -0.44311 -0.43768 -0.43222 -0.42027 -0.41363 -0.41019 -0.40342 -0.39923 -0.39581 -0.38811 -0.38033 -0.37850 -0.37346 -0.36724 -0.36505 -0.35385 -0.35302 -0.34853 -0.34190 -0.34060 -0.32808 -0.32449 -0.31915 -0.31645 -0.31428 -0.30694 -0.30190 -0.30093 -0.28272 -0.27764 -0.27550 -0.24069 -0.22893 -0.22745 -0.22050 -0.21662 -0.21329 -0.17516</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="212">-0.07054 -0.05253 -0.04507 -0.04212 -0.03284 -0.02107 -0.01892 -0.00827 0.04086 0.05019 0.06990 0.08775 0.09070 0.09249 0.10026 0.10317 0.10423 0.11740 0.12319 0.13169 0.13298 0.13502 0.13608 0.14308 0.14491 0.14957 0.15417 0.15739 0.16324 0.16491 0.17648 0.17923 0.18411 0.18605 0.19205 0.19852 0.21105 0.21800 0.21957 0.22937 0.23170 0.24001 0.24211 0.24656 0.25347 0.25870 0.26562 0.27563 0.27723 0.28285 0.28370 0.28546 0.29340 0.30012 0.30735 0.31326 0.31713 0.32471 0.32766 0.33170 0.33852 0.34385 0.35010 0.35573 0.35762 0.35944 0.36571 0.36720 0.37288 0.37599 0.37898 0.37989 0.38245 0.38444 0.39476 0.39726 0.39939 0.40056 0.40318 0.40857 0.41193 0.41651 0.42274 0.42604 0.42929 0.43413 0.44144 0.44535 0.45007 0.45731 0.46563 0.47305 0.48848 0.49001 0.49666 0.50152 0.50972 0.51496 0.53067 0.53397 0.54236 0.55641 0.56004 0.56620 0.57056 0.58881 0.60188 0.60696 0.60911 0.61721 0.63596 0.64396 0.64682 0.64848 0.65281 0.66016 0.67323 0.68066 0.68203 0.69023 0.71195 0.72299 0.73404 0.74248 0.74662 0.75737 0.77115 0.78479 0.78821 0.80237 0.80846 0.84741 0.86457 0.89100 0.89846 0.91045 0.91944 0.92080 0.93782 0.94779 0.95700 0.96526 0.97108 0.98025 0.99011 0.99713 1.01261 1.02120 1.02588 1.04480 1.05671 1.07221 1.08168 1.11900 1.12714 1.13547 1.15000 1.16277 1.16412 1.17312 1.18244 1.19512 1.20304 1.21954 1.23337 1.24950 1.25475 1.28407 1.29899 1.33281 1.35594 1.39988 1.41691 1.46419 1.48087 1.49741 1.56310 1.71214 5.84711 5.86087 5.87504 5.89802 5.92591 5.97308 8.78329 8.97083 22.24171 22.30943 22.34950 22.52486 22.53514 22.55199 22.56730 22.57893 22.60243 22.60765 22.63334 22.63866 22.64761 22.67121 22.67574 22.68680 22.70566 22.72530 22.78046 22.80277 22.81997 31.49908 31.55971 41.54449 217.69220 217.90176</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="312">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</array>
                     <array dataType="xsd:string"
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                            size="312">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="312">0.74382 1.22403 0.97464 1.00924 1.08957 0.92757 1.79695 1.80240 1.78953 0.22717 0.22695 0.22791 0.85597 0.92329 0.76068 0.80148 0.92108 0.66006 0.74382 1.22404 0.97448 1.00967 1.08971 0.92018 1.80231 1.79149 1.79512 0.22713 0.22796 0.22752 0.92082 0.78363 0.83125 0.92316 0.70927 0.77336 1.13242 0.85923 0.97204 0.84043 1.19811 1.14634 1.07323 0.35822 0.38217 0.22023 1.15902 0.83122 0.80605 0.77059 0.98767 0.97134 1.18247 0.21254 0.15122 0.45853 1.15918 0.83105 0.82237 0.76551 1.03875 1.06104 1.00677 0.29599 0.30409 0.21335 1.17435 0.81393 0.75775 0.35495 0.84608 0.88479 0.85283 -0.03174 -0.00388 0.08070 1.17433 0.81382 0.75063 0.41724 0.90343 0.89403 0.81035 -0.00439 0.01659 0.11247 1.17438 0.81387 0.76417 0.34997 0.93256 0.83120 0.81233 -0.09588 0.00445 0.13311 1.17437 0.81391 0.75713 0.37375 0.91529 0.87836 0.80379 -0.18242 -0.06902 0.13758 1.17417 0.81384 0.74071 0.43150 0.88392 0.92178 0.85878 -0.08341 -0.02311 0.20459 1.17433 0.81402 0.75204 0.52806 0.91072 0.91680 0.81362 0.06985 0.21257 0.22240 1.17436 0.81403 0.75197 0.53962 0.92068 0.89749 0.81368 0.16402 0.18300 0.20903 1.17414 0.81425 0.72080 0.72628 0.90112 0.93583 0.91745 0.19056 0.23752 0.23141 1.17437 0.81410 0.75428 0.51592 0.92668 0.89137 0.80874 0.12005 0.01915 0.19961 1.17428 0.81405 0.74894 0.50987 0.91305 0.92286 0.81707 0.18488 0.07140 0.22167 1.17416 0.81428 0.72336 0.72728 0.93916 0.89236 0.91868 0.26967 0.16878 0.21669 1.17438 0.81398 0.75516 0.54147 0.92850 0.90737 0.78551 0.19078 0.04332 0.20828 1.17446 0.81381 0.78835 0.28388 0.87044 0.80181 0.84621 0.09963 0.16151 0.08548 1.17440 0.81408 0.75662 0.52948 0.91224 0.92155 0.78172 0.09025 0.02519 0.22022 1.17433 0.81416 0.74965 0.51188 0.89377 0.93379 0.81205 0.00552 0.16521 0.21381 1.17435 0.81402 0.76448 0.25695 0.83204 0.84155 0.91323 0.01075 -0.08480 -0.14954 1.17424 0.81386 0.73230 0.70553 0.88286 0.92239 0.82826 0.11806 0.15911 0.06162 1.17432 0.81407 0.75188 0.54274 0.85695 0.89945 0.88478 0.07752 0.17567 0.15049 1.17433 0.81390 0.74880 0.60378 0.90834 0.82645 0.87772 0.05476 0.03294 0.06559 1.17438 0.81410 0.75541 0.52753 0.87179 0.85507 0.89497 0.11689 0.05347 0.15188 1.17433 0.81409 0.75156 0.51033 0.88410 0.88555 0.86661 0.17168 0.16093 0.03264 0.49568 0.17645 0.51721 0.20271 0.52018 0.24105 0.51294 0.24387 0.51025 0.24429 0.51022 0.25030 0.51902 0.24874 0.51587 0.20813 0.51105 0.25621 0.51120 0.25697 0.51426 0.25070 0.51646 0.23443 0.51810 0.25185 0.51919 0.24516 0.48497 0.18666 0.50052 0.18748 0.51573 0.24505 0.51321 0.22581</matrix>
                  </module>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0026</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-152.0176 -159.5055 -170.6836</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.1741 7.0055 5.7651</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.7180 1.2301 -9.9481 -2.1741 7.0055 5.7651</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">93.4308 173.4543 -45.3734 59.4057 32.9789 -66.3754 16.8506 35.0247 7.2718 -22.5586</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9364.6962 -4990.1335 -1289.4981 -512.9082 153.6510 -602.2962 456.4454 -7.2640 396.9621 -2422.5149 -1836.9163 -1138.9240 194.0619 71.7694 -152.5496</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-2.259502"
                                 y3="-1.049253"
                                 z3="2.293591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.705582"
                                 y3="-3.12693"
                                 z3="1.743133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.666107"
                                 y3="2.120754"
                                 z3="-1.92831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.417906"
                                 y3="0.338794"
                                 z3="-0.010994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.561433"
                                 y3="0.65785"
                                 z3="-0.083007">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a6"
                                 x3="2.61429"
                                 y3="-0.443398"
                                 z3="-0.044237">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="-1.794927"
                                 z3="0.419675">
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                                 y3="-2.618147"
                                 z3="0.326325">
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                                 z3="-0.297749">
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                                 y3="0.073016"
                                 z3="-0.592359">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="4.907857"
                                 y3="-2.078814"
                                 z3="-0.203133">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.241809"
                                 y3="-2.320043"
                                 z3="0.991643">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.961471"
                                 y3="-0.743594"
                                 z3="-0.658737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.359421"
                                 y3="2.50861"
                                 z3="0.698252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a16"
                                 x3="3.689732"
                                 y3="-4.065376"
                                 z3="0.79452">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.066067"
                                 y3="3.843261"
                                 z3="-0.239383">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.092235"
                                 y3="1.740198"
                                 z3="-0.866944">
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                                 id="a19"
                                 x3="2.267383"
                                 y3="3.908691"
                                 z3="0.784413">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a20"
                                 x3="1.127944"
                                 y3="4.594648"
                                 z3="0.295688">
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                                 x3="-2.654478"
                                 y3="-0.202637"
                                 z3="-0.353306">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.093518"
                                 y3="-1.095245"
                                 z3="0.670098">
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                              </property>
                           </atom>
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                                 id="a23"
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                                 y3="-0.236296"
                                 z3="-1.607706">
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                                 id="a24"
                                 x3="-4.152547"
                                 y3="-1.99338"
                                 z3="0.441708">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.382386"
                                 y3="-1.141838"
                                 z3="-1.818395">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-4.807586"
                                 y3="-2.028449"
                                 z3="-0.805571">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="0.56082"
                                 y3="-0.16441"
                                 z3="-0.250574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="3.843735"
                                 y3="1.090654"
                                 z3="-0.991923">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="5.799325"
                                 y3="-2.713225"
                                 z3="-0.265182">
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                              </property>
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                                 y3="-3.269154"
                                 z3="1.531044">
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                              </property>
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                                 y3="-2.513569"
                                 z3="0.201166">
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                                 z3="1.695968">
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                                 y3="1.998405"
                                 z3="1.081736">
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                                 z3="0.27035">
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                              </property>
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                                 id="a36"
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                                 y3="-4.14558"
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                                 x3="4.664702"
                                 y3="-4.547074"
                                 z3="0.60972">
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                           </atom>
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                                 x3="-0.832819"
                                 y3="4.338502"
                                 z3="-0.621812">
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                                 y3="4.469218"
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                              </property>
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                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
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                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 18 Cl 2 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">367.14349999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18Cl2N2O/c1-13-7-5-11-17(14(13)2)24-18-10-4-3-8-15(18)21(26)25-19-12-6-9-16(22)20(19)23/h3-12,24-25H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,20,19,14,25,12,17,26,15,11,23,9,7,10,24,6,8,21,22,18,2,1,4,5,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1/rA:44ClClO1NNC3C3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s8;s6;s9;s7;s11s12;s8;s9;s10;s3s5s10;s15;s17s19;s5;s1s21;s21;s2s22;s23;s24s25;s4;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s19;s20;s5;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 3.256233 0.000000 5.312769 7.089152 0.000000 4.556437 7.251573 4.045074 0.000000 3.008276 5.248335 2.357157 2.997240 0.000000 5.439334 7.998535 5.333518 1.429778 4.318671 0.000000 5.213045 7.492292 6.212965 2.452438 4.811753 1.430487 0.000000 5.013487 7.896630 3.633796 1.407275 3.068568 2.547421 3.753283 0.000000 6.476714 8.547624 7.511741 3.755503 6.218618 2.462519 1.426162 4.976386 0.000000 4.943732 7.632539 2.434706 2.477388 2.447179 3.813744 4.924561 1.440028 6.224778 0.000000 6.820474 9.398836 6.004048 2.483336 5.434614 1.419499 2.475120 3.097984 2.845742 4.396571 0.000000 7.659286 9.864315 7.989344 4.249882 7.025345 2.821397 2.457496 5.257138 1.417682 6.578225 2.443485 0.000000 3.945777 6.048740 6.058282 2.847052 4.228580 2.545300 1.519207 4.145750 2.572111 5.046096 3.856201 3.863366 0.000000 7.807184 10.242128 7.330832 3.761380 6.696550 2.444787 2.845178 4.487383 2.460569 5.801886 1.407051 1.411829 4.364039 0.000000 6.044663 9.097546 4.822255 2.469328 4.405539 3.054603 4.316647 1.427168 5.314302 2.456074 3.118326 5.324610 4.964980 4.380515 0.000000 6.836490 8.500697 8.623632 5.020634 7.117138 3.870248 2.569030 6.306490 1.521193 7.490952 4.366471 2.534871 3.012868 3.842332 6.707927 0.000000 5.980044 8.676552 2.969837 3.763100 3.580510 4.990689 6.195284 2.472999 7.438862 1.418511 5.330388 7.649524 6.394069 6.721613 2.814237 8.760506 0.000000 4.374075 6.599826 1.265168 2.999566 1.416397 4.379871 5.234588 2.595172 6.592836 1.501639 5.192396 7.143291 5.038618 6.546750 3.867070 7.702751 2.481606 0.000000 6.881244 9.951952 5.101758 3.754790 5.097080 4.443837 5.722134 2.466680 6.699708 2.827733 4.360154 6.617973 6.316002 5.566376 1.405746 8.099934 2.428628 4.326243 0.000000 6.878955 9.785085 4.344311 4.276731 4.782733 5.263715 6.546562 2.870451 7.660567 2.464943 5.335524 7.685809 6.950560 6.641061 2.455637 9.044757 1.406580 3.798525 1.416938 0.000000 2.806925 4.141687 2.975847 4.122455 1.417126 5.283314 5.494953 4.433553 6.839827 3.819935 6.482314 7.793042 4.633934 7.641243 5.796190 7.515800 4.876847 2.545395 6.513228 6.143440 0.000000 1.825768 2.806759 4.374000 4.782604 2.446997 5.789149 5.689859 5.257414 6.978822 4.862282 7.121911 8.108757 4.516479 8.171432 6.536291 7.406055 5.932872 3.795704 7.334283 7.094773 1.427186 0.000000 4.125024 4.635787 2.899937 5.037182 2.496711 6.144898 6.405026 5.322369 7.673308 4.543799 7.220767 8.552419 5.652634 8.355818 6.720267 8.344807 5.478400 3.072372 7.360390 6.840146 1.422655 2.445335 0.000000 2.811489 1.812316 5.359615 6.055900 3.744091 6.959072 6.703124 6.615982 7.886614 6.189045 8.298306 9.083725 5.432147 9.264895 7.920825 8.119052 7.233738 5.001768 8.727394 8.444349 2.466378 1.407250 2.823589 0.000000 4.628568 4.090174 4.246735 6.253188 3.769379 7.251823 7.311649 6.663557 8.499452 5.939856 8.379626 9.476055 6.396565 9.423962 8.069154 8.974046 6.865364 4.476213 8.746535 8.230453 2.452397 2.802846 1.408171 2.426110 0.000000 4.129935 2.777220 5.324032 6.707604 4.275022 7.627337 7.460197 7.237907 8.611128 6.659401 8.880020 9.734234 6.317451 9.854283 8.614661 8.883343 7.651800 5.292476 9.371919 8.961512 2.859022 2.446732 2.460483 1.409258 1.411626 0.000000 3.899992 6.362891 3.604994 1.022355 2.282137 2.082582 2.656148 2.074237 4.032507 2.629587 3.283221 4.750150 2.579458 4.457329 3.358611 5.108802 4.038110 2.596158 4.535825 4.823761 3.217166 3.881788 4.116405 5.102962 5.277188 5.709855 0.000000 7.254193 9.917629 5.682983 2.722529 5.498117 2.182421 3.463979 2.849544 3.938438 4.020489 1.093583 3.435123 4.726248 2.173663 2.659037 5.458915 4.734336 4.980094 3.685320 4.616432 6.656366 7.460962 7.316247 8.689482 8.563653 9.198309 3.591980 0.000000 8.617471 10.703156 9.047984 5.345676 8.098030 3.917317 3.447609 6.335863 2.175027 7.663095 3.434760 1.095921 4.743960 2.176312 6.326824 2.720600 8.709674 8.227314 7.577996 8.691455 8.819160 9.087093 9.549171 10.002881 10.418683 10.642720 5.825685 4.338430 0.000000 4.332050 6.092480 7.092702 3.923837 5.166008 3.462091 2.183615 5.196935 2.699921 6.114790 4.648991 4.105991 1.100586 4.897905 5.918812 2.550328 7.446566 6.079765 7.270738 7.964283 5.407751 5.049088 6.418675 5.782770 6.997650 6.730858 3.672491 5.606753 4.801278 0.000000 3.749987 5.450731 5.535782 3.008107 3.785795 2.978889 2.193804 4.326656 3.226167 4.979330 4.291478 4.461146 1.110388 4.888617 5.383086 3.608540 6.385926 4.661273 6.690107 7.137737 3.938643 3.879085 4.794054 4.674208 5.446584 5.410644 2.393357 5.068101 5.337096 1.772225 0.000000 3.159368 5.709678 5.744143 2.653511 3.713420 2.768701 2.177704 3.714753 3.378502 4.539697 4.142100 4.556390 1.105515 4.861372 4.503593 3.911376 5.817953 4.609813 5.769633 6.354614 4.246523 4.051978 5.452343 5.119100 6.273429 6.150526 2.426852 4.871785 5.490485 1.781947 1.781435 0.000000 8.848834 11.312500 7.991054 4.648239 7.583427 3.437036 3.940725 5.177971 3.451677 6.451566 2.169245 2.178834 5.459565 1.095606 4.876088 4.712993 7.221697 7.288477 5.890583 6.997541 8.575255 9.182510 9.228454 10.289269 10.327571 10.831199 5.395511 2.499807 2.508218 5.975808 5.961569 5.936904 0.000000 6.409054 9.484018 5.762970 2.700584 5.125685 2.762294 3.913636 2.179666 4.700673 3.448077 2.614479 4.586259 4.762041 3.672596 1.093059 6.086719 3.907147 4.763517 2.167213 3.442067 6.459783 7.066789 7.443943 8.431729 8.745061 9.200561 3.696919 2.341031 5.525317 5.606083 5.362189 4.393414 4.143064 0.000000 6.627347 7.913534 8.473746 5.225276 6.960667 4.237995 2.891519 6.595165 2.189384 7.640502 4.893370 3.292870 2.966043 4.513414 7.201836 1.106163 8.981915 7.636574 8.607495 9.424924 7.161787 6.999197 7.877133 7.557554 8.367639 8.231054 5.101382 5.958871 3.518275 2.424678 3.242868 3.990866 5.410860 6.714583 0.000000 6.534467 8.249646 8.957642 5.285008 7.234270 4.260546 2.919383 6.509157 2.189660 7.697329 4.900596 3.262528 3.021222 4.495161 6.850294 1.107043 8.942077 7.942515 8.218170 9.188483 7.626095 7.346665 8.587118 8.059113 9.192593 8.964794 5.376174 5.982474 3.468027 2.300345 3.799674 3.708212 5.388310 6.199815 1.779338 0.000000 7.938184 9.544823 9.538379 5.899040 8.144683 4.633789 3.477433 7.140146 2.171524 8.375608 4.848492 2.610012 4.101430 4.020388 7.423263 1.103063 9.605527 8.651743 8.790769 9.807057 8.565742 8.491686 9.345130 9.181147 9.967004 9.903068 6.065451 5.918042 2.327193 3.641571 4.664796 4.987433 4.693788 6.713911 1.783562 1.781853 0.000000 6.289905 8.736357 2.705497 4.629960 3.790566 5.923067 7.080317 3.451322 8.361633 2.158587 6.310408 8.620475 7.158460 7.707324 3.909152 9.648038 1.095221 2.622703 3.431248 2.179910 4.900254 6.025396 5.301942 7.228029 6.638175 7.508036 4.728241 5.705756 9.687072 8.210641 7.026272 6.574509 8.204888 5.002126 9.788319 9.840227 10.521067 0.000000 7.760842 10.899069 6.179299 4.628560 6.159318 5.099235 6.340655 3.450586 7.171861 3.923189 4.815855 6.945349 7.041567 5.852408 2.161545 8.566745 3.425679 5.421451 1.095872 2.182707 7.575913 8.340655 8.451373 9.741956 9.833907 10.431642 5.485972 4.115787 7.820490 7.931048 7.525190 6.501612 6.030868 2.480331 9.180653 8.647360 9.173501 4.345837 0.000000 7.761111 10.628028 5.034446 5.370370 5.689966 6.333408 7.626283 3.964403 8.713952 3.455317 6.320122 8.679793 8.034087 7.583317 3.448228 10.107814 2.176819 4.658269 2.189192 1.094048 7.001080 7.962794 7.627172 9.286100 8.999750 9.764756 5.902281 5.532442 9.659546 9.038959 8.221350 7.410318 7.851800 4.346482 10.509128 10.238856 10.850138 2.521763 2.526284 0.000000 2.428410 5.200326 3.221679 2.762841 1.027434 4.047218 4.460281 2.835589 5.884590 2.529103 5.240939 6.744318 3.801179 6.477203 4.030150 6.750411 3.648647 2.080666 4.782799 4.651215 2.074255 2.560472 3.379694 3.964259 4.526609 4.779354 2.213889 5.386982 7.815865 4.691921 3.599235 3.070646 7.401658 4.653095 6.699151 6.732518 7.798627 4.039873 5.780459 5.586692 0.000000 4.972695 5.726011 2.182626 5.026952 2.726345 6.160657 6.623634 5.153402 7.874717 4.241089 7.071669 8.599402 6.102338 8.247133 6.521591 8.690931 5.048864 2.759360 7.055092 6.432697 2.166184 3.429221 1.090499 3.913825 2.185076 3.453060 4.208396 7.023892 9.603550 6.968808 5.271287 5.947257 9.031068 7.316865 8.273255 9.031022 9.644023 4.781577 8.150040 7.165830 3.734601 0.000000 5.722986 4.945332 4.675435 7.051273 4.656110 8.020717 8.123938 7.430771 9.260127 6.639535 9.062555 10.173822 7.295729 10.086097 8.838499 9.741262 7.485784 5.146981 9.466922 8.875713 3.439541 3.897287 2.164585 3.417407 1.094450 2.168147 6.092639 9.193874 11.091637 7.901932 6.298636 7.252696 10.940652 9.545270 9.086278 10.037493 10.691812 7.164551 10.561939 9.596651 5.494755 2.511608 0.000000 4.982156 2.891736 6.337459 7.745908 5.367691 8.604644 8.346350 8.319453 9.427589 7.749476 9.861153 10.584853 7.156837 10.779872 9.697666 9.577625 8.728299 6.370431 10.464622 10.045702 3.951938 3.433438 3.455541 2.170756 2.191195 1.092957 6.739183 10.214626 11.450107 7.462364 6.230154 7.046412 11.762557 10.263968 8.848394 9.647797 10.571340 8.549725 11.523311 10.835448 5.850314 4.365185 2.518419 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2130543 0.1171201 0.0869286</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= 294 294 294 294 294 MxSgAt= 44 MxSgA2= 44.</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 20100 NPrTT= 101174 LenC2= 16612 LenP2D= 50415.</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= 312 RedAO= T EigKep= 5.31D-04 NBF= 312</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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= 295 295 295 295 295 MxSgAt= 44 MxSgA2= 44.</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">-1913.88474243998</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1913.81460789329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.070134546690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.21891620360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.404308310313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.13607290778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.082843295826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.37286179459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.236788886808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.39499053563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022128741040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.39736217802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002371642389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.39778232407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000420146051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.39780550957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023185503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.39781042037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004910804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.39783042011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019999736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.39784873194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018311832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.39784669664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002035300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.39784899314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002296503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.39784905898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.39784905994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.39784906014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.39784906028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.39784906032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</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">-1914.39784906</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.908080194023e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.490897299585e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.172431687575e+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=      314414 IEndB=      314414 NGot=   939524096 MDV=   939323979</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939323979 LenY=   939226194</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">4.30578760e-01 -4.71152025e-01 4.61935832e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030361739 -0.002427266 0.040885414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014057170 -0.036643340 0.027418062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023808599 0.021314572 -0.068482012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009375515 -0.010049630 0.002278624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000286408 -0.000571935 -0.000846894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013430058 0.007729173 -0.003002300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002271531 0.003794438 -0.000950889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000860662 -0.006980775 -0.000627746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005381746 -0.003507067 -0.000744572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002185329 0.010267642 0.000722295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000974506 0.005867703 -0.003144348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004745661 -0.003941248 0.000590878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007450745 -0.002434362 0.007539341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009864747 0.006141245 -0.004686653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003014006 -0.011613815 -0.001212195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000803063 -0.009700273 0.004736688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010309095 -0.000560641 -0.005338997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015709447 -0.029430281 0.065517599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003080051 0.012568858 0.004939163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006640763 0.012191264 0.004805380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008959752 0.006528302 0.001166090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018748872 0.008800223 -0.030252059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002055225 0.013707830 -0.012460324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003899895 0.017908350 -0.016551055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007185538 -0.002680152 -0.005959890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007152035 -0.000973754 -0.007218914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003279879 0.002878090 0.001486322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001233236 0.002175171 -0.001832912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003399601 -0.003382266 0.000537459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001464950 -0.003185603 0.000447589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004814524 -0.003045057 -0.002197008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000703218 0.003555701 -0.002131058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003338440 0.001405386 -0.002109020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001612349 -0.001478923 -0.000067224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003656590 -0.003010137 0.000079841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001885812 -0.001189582 0.004672415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003854080 0.000506695 -0.001348200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001826495 0.000385646 -0.000614310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002486235 0.000682191 0.001401082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000928005 0.005292794 0.001101869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000530318 -0.000343289 -0.003472422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000060719 -0.004422512 0.005472985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000847642 0.000348656 -0.001284589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001998957 -0.002478024 0.000736498</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068482012</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012550330</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">-1914.42052810277</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.42050158655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000026516220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.42050397857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002392023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.42079082105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000286842471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.42080389626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013075219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.42079744363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006452636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.42080435828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006914655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.42080469283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000334545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.42080469322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.42080469346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.42080469341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1914.42080469</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">1.906762852253e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.429251445238e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.142246737152e+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=      314414 IEndB=      314414 NGot=   939524096 MDV=   939323979</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939323979 LenY=   939226194</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="312">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="312">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="312">-100.736644 -100.720356 -18.757324 -14.063505 -14.033481 -10.026007 -9.993775 -9.991307 -9.990130 -9.968971 -9.950282 -9.934544 -9.932440 -9.926565 -9.925289 -9.916745 -9.916353 -9.916341 -9.916076 -9.910158 -9.906436 -9.905218 -9.903208 -9.899375 -9.898260 -9.894776 -9.215441 -9.199291 -7.041189 -7.027395 -7.027208 -7.025458 -7.011213 -7.010633 -0.971001 -0.891914 -0.878024 -0.838904 -0.795812 -0.789401 -0.775842 -0.769685 -0.714970 -0.708135 -0.699016 -0.688032 -0.682944 -0.667220 -0.635389 -0.618297 -0.611673 -0.578257 -0.572787 -0.566854 -0.537725 -0.527809 -0.525192 -0.512081 -0.494280 -0.471903 -0.467585 -0.454378 -0.441846 -0.434442 -0.427822 -0.417847 -0.413658 -0.407636 -0.404972 -0.398075 -0.392576 -0.385747 -0.377063 -0.375292 -0.370343 -0.364810 -0.362208 -0.358416 -0.353406 -0.349840 -0.345420 -0.339844 -0.328946 -0.321172 -0.317522 -0.316740 -0.312394 -0.307156 -0.303863 -0.299442 -0.282767 -0.282187 -0.279100 -0.242362 -0.237035 -0.231279 -0.220244 -0.218578 -0.214579 -0.176788 -0.085846 -0.066349 -0.063404 -0.050828 -0.048907 -0.035429 -0.019871 -0.009693 -0.001679 0.042311 0.073302 0.079367 0.084495 0.091065 0.094496 0.100628 0.101736 0.111916 0.114692 0.127301 0.128479 0.129870 0.133117 0.138206 0.139996 0.147435 0.150095 0.154033 0.158988 0.160177 0.170326 0.171073 0.177968 0.179145 0.186827 0.197020 0.207061 0.210692 0.212508 0.226532 0.227636 0.234301 0.239034 0.246427 0.253102 0.255035 0.260574 0.265675 0.271306 0.276930 0.281982 0.284936 0.289309 0.293448 0.296602 0.306608 0.312727 0.317255 0.325191 0.327400 0.330258 0.336627 0.338776 0.346096 0.351610 0.354421 0.357538 0.360699 0.364421 0.371567 0.372934 0.373916 0.377692 0.380936 0.384512 0.388706 0.389961 0.397736 0.399443 0.402506 0.404950 0.412088 0.413953 0.417726 0.424818 0.432973 0.436457 0.438200 0.441682 0.447699 0.457010 0.464319 0.468198 0.478364 0.483697 0.492561 0.496362 0.506062 0.514551 0.528889 0.536931 0.542357 0.553041 0.557280 0.573592 0.580421 0.584285 0.593193 0.608903 0.616751 0.619729 0.626307 0.637113 0.639360 0.646926 0.651357 0.661237 0.666543 0.676151 0.680274 0.706718 0.712880 0.723578 0.732006 0.738210 0.745131 0.756151 0.784653 0.787889 0.806612 0.811166 0.861562 0.871650 0.882470 0.896493 0.900940 0.905748 0.914982 0.924861 0.947689 0.949703 0.963321 0.971537 0.974017 0.985560 0.994182 1.008275 1.019094 1.023457 1.043360 1.051898 1.065851 1.089230 1.102074 1.112115 1.123013 1.140071 1.149390 1.157112 1.172801 1.174075 1.175293 1.194578 1.201908 1.231821 1.241600 1.258060 1.286536 1.308497 1.313958 1.336119 1.376134 1.421191 1.455134 1.468241 1.487775 1.536509 1.707695 5.842877 5.854185 5.875881 5.891060 5.905000 5.960676 8.753407 8.907343 22.232261 22.301506 22.333648 22.509067 22.521433 22.551666 22.552632 22.572012 22.594677 22.597795 22.618916 22.629000 22.637161 22.655357 22.666192 22.675190 22.683670 22.715574 22.754087 22.775925 22.804551 31.488547 31.548963 41.545730 217.651078 217.821750</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="312">137.016841 137.016859 29.116935 22.044465 22.045166 15.956428 15.954987 15.955802 15.956544 15.956305 15.956074 15.954817 15.955534 15.952756 15.954238 15.955904 15.955768 15.954765 15.954565 15.954211 15.955674 15.955578 15.954278 15.954907 15.955472 15.955865 21.398494 21.398221 20.479555 20.497368 20.498160 20.478680 20.497807 20.498103 2.442179 2.043550 1.857384 2.135626 2.723527 1.579204 2.081725 1.563575 1.737877 1.497115 1.658795 1.781181 2.089964 1.652121 1.530948 1.654051 1.472497 1.619328 1.611986 1.541700 1.614363 1.503710 1.537826 1.494827 1.429769 1.330912 1.480507 1.529188 1.470485 1.311039 1.251540 1.763938 1.535465 1.313038 1.733759 1.327680 1.137968 1.119761 1.375796 1.874801 1.463723 1.142782 1.139297 1.605040 1.209553 1.167505 1.676771 1.177207 1.470777 1.412641 1.519642 1.560730 1.623413 1.988731 1.763357 1.412871 1.364231 1.730394 2.506256 1.494907 1.758912 1.205119 1.837845 1.949317 1.222515 1.520059 1.785448 2.645198 1.609167 1.596800 1.410501 1.426949 1.731222 1.818812 2.937397 1.447263 1.549020 1.699904 1.654321 1.246063 1.493391 1.219151 1.650868 1.311602 1.225742 1.164267 1.165237 1.247127 1.139191 1.302225 1.700260 1.434919 1.495747 1.226503 1.420410 1.155574 1.406989 1.520180 1.430728 1.716000 1.265918 1.210342 1.468776 1.408460 1.567585 1.238202 1.322951 1.383430 1.258677 1.330724 1.592561 1.405744 1.387298 1.470511 1.534274 1.533063 1.446997 1.506012 1.485419 1.487576 1.439994 1.512786 1.795561 1.796393 1.529632 1.514220 1.626415 1.934144 1.735276 1.958342 1.742385 1.878963 1.945296 2.121153 1.880229 1.528211 1.677970 1.982732 1.737286 2.105029 1.803000 1.990854 2.075106 1.863525 1.750339 1.921705 1.829438 1.615624 1.969394 1.763706 1.820610 2.100255 2.087721 1.800319 2.087123 1.959183 2.005073 2.044047 1.980838 1.884184 2.487362 1.830830 2.449712 1.931674 2.435130 2.301689 2.221967 2.455527 1.935429 2.124389 2.236708 2.158367 3.051219 2.028585 2.662760 2.809576 2.743083 2.424120 3.057302 2.626850 2.515480 2.178917 2.239311 2.983617 2.788059 2.702081 2.923283 2.602430 2.472736 2.611536 2.488512 2.467797 2.412507 2.526439 2.705151 2.733920 2.637234 2.818264 2.897650 3.088858 2.865942 2.869197 2.772503 2.884766 2.870242 2.897822 2.921005 2.846418 2.831910 2.909242 2.983297 2.894674 3.005503 2.990752 2.973210 2.745103 2.824872 2.758621 2.670797 2.972046 2.837008 3.065118 2.882843 2.858318 3.027853 2.752174 2.835610 2.877674 2.793673 2.674009 2.933459 3.677480 2.916492 2.736271 2.863367 2.895237 2.787560 3.021783 3.086239 3.027881 3.125254 3.421635 3.900824 5.116366 16.521892 16.520324 16.569761 16.527030 16.565668 16.510747 34.841800 34.918929 57.409439 57.409625 57.410705 57.406179 57.406651 57.409075 57.409371 57.403512 57.404067 57.411229 57.393174 57.396695 57.394717 57.396133 57.394851 57.395130 57.395752 57.397925 57.383219 57.382423 57.385546 80.072596 80.070088 105.844065 561.882634 562.072662</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.906762852253D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12613.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-11T08:33:39.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">Cl Cl O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">0.037672 0.025079 -0.182418 -0.530657 -0.498122 0.270233 0.111488 0.279829 0.397262 0.077217 -0.414411 -0.467874 -0.849338 -0.224276 -0.378067 -0.844416 -0.348730 0.074404 -0.225750 -0.274173 0.626974 -0.398222 -0.327868 -0.106608 -0.215477 -0.251821 0.327873 0.280082 0.238772 0.243194 0.245453 0.239483 0.232243 0.276000 0.232737 0.231826 0.235041 0.249112 0.230049 0.235648 0.328370 0.311994 0.239219 0.260974</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="95">-10.02601 -9.99378 -9.99131 -9.99013 -9.96897 -9.95028 -9.93454 -9.93244 -9.92656 -9.92529 -9.91675 -9.91635 -9.91634 -9.91608 -9.91016 -9.90644 -9.90522 -9.90321 -9.89937 -9.89826 -9.89478 -9.21544 -9.19929 -7.04119 -7.02739 -7.02721 -7.02546 -7.01121 -7.01063 -0.97100 -0.89191 -0.87802 -0.83890 -0.79581 -0.78940 -0.77584 -0.76968 -0.71497 -0.70814 -0.69902 -0.68803 -0.68294 -0.66722 -0.63539 -0.61830 -0.61167 -0.57826 -0.57279 -0.56685 -0.53772 -0.52781 -0.52519 -0.51208 -0.49428 -0.47190 -0.46758 -0.45438 -0.44185 -0.43444 -0.42782 -0.41785 -0.41366 -0.40764 -0.40497 -0.39807 -0.39258 -0.38575 -0.37706 -0.37529 -0.37034 -0.36481 -0.36221 -0.35842 -0.35341 -0.34984 -0.34542 -0.33984 -0.32895 -0.32117 -0.31752 -0.31674 -0.31239 -0.30716 -0.30386 -0.29944 -0.28277 -0.28219 -0.27910 -0.24236 -0.23704 -0.23128 -0.22024 -0.21858 -0.21458 -0.17679</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="212">-0.08585 -0.06635 -0.06340 -0.05083 -0.04891 -0.03543 -0.01987 -0.00969 -0.00168 0.04231 0.07330 0.07937 0.08450 0.09107 0.09450 0.10063 0.10174 0.11192 0.11469 0.12730 0.12848 0.12987 0.13312 0.13821 0.14000 0.14744 0.15009 0.15403 0.15899 0.16018 0.17033 0.17107 0.17797 0.17915 0.18683 0.19702 0.20706 0.21069 0.21251 0.22653 0.22764 0.23430 0.23903 0.24643 0.25310 0.25503 0.26057 0.26568 0.27131 0.27693 0.28198 0.28494 0.28931 0.29345 0.29660 0.30661 0.31273 0.31726 0.32519 0.32740 0.33026 0.33663 0.33878 0.34610 0.35161 0.35442 0.35754 0.36070 0.36442 0.37157 0.37293 0.37392 0.37769 0.38094 0.38451 0.38871 0.38996 0.39774 0.39944 0.40251 0.40495 0.41209 0.41395 0.41773 0.42482 0.43297 0.43646 0.43820 0.44168 0.44770 0.45701 0.46432 0.46820 0.47836 0.48370 0.49256 0.49636 0.50606 0.51455 0.52889 0.53693 0.54236 0.55304 0.55728 0.57359 0.58042 0.58429 0.59319 0.60890 0.61675 0.61973 0.62631 0.63711 0.63936 0.64693 0.65136 0.66124 0.66654 0.67615 0.68027 0.70672 0.71288 0.72358 0.73201 0.73821 0.74513 0.75615 0.78465 0.78789 0.80661 0.81117 0.86156 0.87165 0.88247 0.89649 0.90094 0.90575 0.91498 0.92486 0.94769 0.94970 0.96332 0.97154 0.97402 0.98556 0.99418 1.00828 1.01909 1.02346 1.04336 1.05190 1.06585 1.08923 1.10207 1.11212 1.12301 1.14007 1.14939 1.15711 1.17280 1.17408 1.17529 1.19458 1.20191 1.23182 1.24160 1.25806 1.28654 1.30850 1.31396 1.33612 1.37613 1.42119 1.45513 1.46824 1.48778 1.53651 1.70769 5.84288 5.85418 5.87588 5.89106 5.90500 5.96068 8.75341 8.90734 22.23226 22.30151 22.33365 22.50907 22.52143 22.55167 22.55263 22.57201 22.59468 22.59779 22.61892 22.62900 22.63716 22.65536 22.66619 22.67519 22.68367 22.71557 22.75409 22.77592 22.80455 31.48855 31.54896 41.54573 217.65108 217.82175</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="312">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                               size="312">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S</array>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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                     </module>
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               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">Cl Cl O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.019083 -0.013506 -0.231705 -0.524720 -0.503497 0.291522 0.099331 0.300204 0.370978 0.054849 -0.396832 -0.453867 -0.860244 -0.230664 -0.386425 -0.838524 -0.337744 0.099357 -0.217571 -0.268276 0.629044 -0.337723 -0.342376 -0.071091 -0.208308 -0.252409 0.338223 0.274365 0.231967 0.254862 0.233097 0.241555 0.226813 0.277301 0.232458 0.231211 0.231902 0.259732 0.229517 0.234494 0.331068 0.317609 0.240122 0.262982</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">4.61887582e-01 -5.22940111e-01 2.01009694e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.1740 -1.3292 0.5109</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8455</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.7435 8.1853 7.7671</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.9916 4.1497 -10.1414 2.7435 8.1853 7.7671</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">106.5327 150.5352 -87.4107 70.5133 17.8966 -82.4142 16.2370 23.9954 -8.9317 -26.4180</array>
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                  </list>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1914.4208047</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.17E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.007E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.4546336,3.0852361,-7.5398697,2.0397053,6.085605,5.7746663</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H18Cl2N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4618876 -0.5229401 0.2010097</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                        x3="-2.25950188"
                        y3="-1.04925299"
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                        <array dataType="xsd:double" id="a1.0" size="3">-0.000001943 0.000002593 -0.000017276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000002963 -0.000005188 0.000011260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000006263 -0.000003928 -0.000003369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000001984 -0.000022596 0.000037557</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                        <array dataType="xsd:double" id="a1.6" size="3">0.000010315 -0.000006850 0.000017665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000051811 0.000017132 -0.000042939</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000039644 -0.000084485 0.000015523</array>
                     </property>
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                     </property>
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                        <array dataType="xsd:double" id="a1.11" size="3">0.000009681 0.000017539 -0.000016396</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.12" size="3">-0.000015756 0.000000060 0.000012045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000011097 -0.000027135 0.000005077</array>
                     </property>
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                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000030797 0.000010897 0.000037573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000019868 0.000022439 0.000018687</array>
                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                        y3="-1.14183763"
                        z3="-1.81839465"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.80758611"
                        y3="-2.02844878"
                        z3="-0.8055708"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.56082018"
                        y3="-0.16440965"
                        z3="-0.25057362"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.84373548"
                        y3="1.09065445"
                        z3="-0.99192263"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.79932475"
                        y3="-2.71322477"
                        z3="-0.26518202"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.38154411"
                        y3="-3.26915402"
                        z3="1.53104431"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.48639213"
                        y3="-2.51356945"
                        z3="0.20116577"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.79448568"
                        y3="-1.59478968"
                        z3="1.69596787"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.88826759"
                        y3="-0.3446639"
                        z3="-1.08564969"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.24678166"
                        y3="1.99840538"
                        z3="1.08173621"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.9172937"
                        y3="-4.65882519"
                        z3="0.27035037"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.4798125"
                        y3="-4.14557956"
                        z3="1.8785151"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.66470152"
                        y3="-4.54707397"
                        z3="0.60971957"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.83281858"
                        y3="4.33850207"
                        z3="-0.6218122"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.09383018"
                        y3="4.46921848"
                        z3="1.2357772"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.06756249"
                        y3="5.68597511"
                        z3="0.34367068"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.18678723"
                        y3="0.60169868"
                        z3="0.87203612"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.0124601"
                        y3="0.46411523"
                        z3="-2.38299566"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.88854927"
                        y3="-1.15572915"
                        z3="-2.78866617"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.62915764"
                        y3="-2.73064539"
                        z3="-0.96834362"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a41" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">367.14349999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H18Cl2N2O/c1-13-7-5-11-17(14(13)2)24-18-10-4-3-8-15(18)21(26)25-19-12-6-9-16(22)20(19)23/h3-12,24-25H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,20,19,14,25,12,17,26,15,11,23,9,7,10,24,6,8,21,22,18,2,1,4,5,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1/rA:44ClClO1NNC3C3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s8;s6;s9;s7;s11s12;s8;s9;s10;s3s5s10;s15;s17s19;s5;s1s21;s21;s2s22;s23;s24s25;s4;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s19;s20;s5;s23;s25;s26;/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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210197</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">126</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H18Cl2N2O)]</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="-2.2595"
                        y3="-1.04925"
                        z3="2.29359"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.70558"
                        y3="-3.12693"
                        z3="1.74313"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.66611"
                        y3="2.12075"
                        z3="-1.92831"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.41791"
                        y3="0.33879"
                        z3="-0.01099"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.56143"
                        y3="0.65785"
                        z3="-0.08301"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.61429"
                        y3="-0.4434"
                        z3="-0.04424"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.5476"
                        y3="-1.79493"
                        z3="0.41968"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.30424"
                        y3="1.73447"
                        z3="0.12895"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.70843"
                        y3="-2.61815"
                        z3="0.32633"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.11585"
                        y3="2.42683"
                        z3="-0.29775"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.81756"
                        y3="0.07302"
                        z3="-0.59236"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.90786"
                        y3="-2.07881"
                        z3="-0.20313"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.24181"
                        y3="-2.32004"
                        z3="0.99164"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.96147"
                        y3="-0.74359"
                        z3="-0.65874"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.35942"
                        y3="2.50861"
                        z3="0.69825"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.68973"
                        y3="-4.06538"
                        z3="0.79452"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.06607"
                        y3="3.84326"
                        z3="-0.23938"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.09224"
                        y3="1.7402"
                        z3="-0.86694"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.26738"
                        y3="3.90869"
                        z3="0.78441"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.12794"
                        y3="4.59465"
                        z3="0.29569"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.65448"
                        y3="-0.20264"
                        z3="-0.35331"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.09352"
                        y3="-1.09525"
                        z3="0.6701"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.32477"
                        y3="-0.2363"
                        z3="-1.60771"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.15255"
                        y3="-1.99338"
                        z3="0.44171"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.38239"
                        y3="-1.14184"
                        z3="-1.8184"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.80759"
                        y3="-2.02845"
                        z3="-0.80557"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.56082"
                        y3="-0.16441"
                        z3="-0.25057"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.84374"
                        y3="1.09065"
                        z3="-0.99192"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.79933"
                        y3="-2.71323"
                        z3="-0.26518"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.38154"
                        y3="-3.26915"
                        z3="1.53104"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.48639"
                        y3="-2.51357"
                        z3="0.20117"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.79449"
                        y3="-1.59479"
                        z3="1.69597"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.88827"
                        y3="-0.34466"
                        z3="-1.08565"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.24678"
                        y3="1.99841"
                        z3="1.08174"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.91729"
                        y3="-4.65883"
                        z3="0.27035"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.47981"
                        y3="-4.14558"
                        z3="1.87852"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.6647"
                        y3="-4.54707"
                        z3="0.60972"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.83282"
                        y3="4.3385"
                        z3="-0.62181"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.09383"
                        y3="4.46922"
                        z3="1.23578"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.06756"
                        y3="5.68598"
                        z3="0.34367"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.18679"
                        y3="0.6017"
                        z3="0.87204"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.01246"
                        y3="0.46412"
                        z3="-2.3830"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.88855"
                        y3="-1.15573"
                        z3="-2.78867"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.62916"
                        y3="-2.73065"
                        z3="-0.96834"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a41" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
               </bondArray>
               <formula concise="C 21 H 18 Cl 2 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">367.14349999999973</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/C21H18Cl2N2O/c1-13-7-5-11-17(14(13)2)24-18-10-4-3-8-15(18)21(26)25-19-12-6-9-16(22)20(19)23/h3-12,24-25H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,20,19,14,25,12,17,26,15,11,23,9,7,10,24,6,8,21,22,18,2,1,4,5,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1/rA:44ClClO1NNC3C3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s8;s6;s9;s7;s11s12;s8;s9;s10;s3s5s10;s15;s17s19;s5;s1s21;s21;s2s22;s23;s24s25;s4;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s19;s20;s5;s23;s25;s26;/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-26738.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=000210197-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">000210197</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="44">3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000160 0.000047 0.081113 0.025755</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.085070e-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">2465.8210944853</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">720</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">100</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">100</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-2.259502"
                                 y3="-1.049253"
                                 z3="2.293591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.705582"
                                 y3="-3.12693"
                                 z3="1.743133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.666107"
                                 y3="2.120754"
                                 z3="-1.92831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.417906"
                                 y3="0.338794"
                                 z3="-0.010994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.561433"
                                 y3="0.65785"
                                 z3="-0.083007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.61429"
                                 y3="-0.443398"
                                 z3="-0.044237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.547602"
                                 y3="-1.794927"
                                 z3="0.419675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.304238"
                                 y3="1.734473"
                                 z3="0.128948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.708434"
                                 y3="-2.618147"
                                 z3="0.326325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.115854"
                                 y3="2.426827"
                                 z3="-0.297749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.817559"
                                 y3="0.073016"
                                 z3="-0.592359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.907857"
                                 y3="-2.078814"
                                 z3="-0.203133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.241809"
                                 y3="-2.320043"
                                 z3="0.991643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.961471"
                                 y3="-0.743594"
                                 z3="-0.658737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.359421"
                                 y3="2.50861"
                                 z3="0.698252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.689732"
                                 y3="-4.065376"
                                 z3="0.79452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.066067"
                                 y3="3.843261"
                                 z3="-0.239383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.092235"
                                 y3="1.740198"
                                 z3="-0.866944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.267383"
                                 y3="3.908691"
                                 z3="0.784413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.127944"
                                 y3="4.594648"
                                 z3="0.295688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.654478"
                                 y3="-0.202637"
                                 z3="-0.353306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.093518"
                                 y3="-1.095245"
                                 z3="0.670098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.324771"
                                 y3="-0.236296"
                                 z3="-1.607706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.152547"
                                 y3="-1.99338"
                                 z3="0.441708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.382386"
                                 y3="-1.141838"
                                 z3="-1.818395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.807586"
                                 y3="-2.028449"
                                 z3="-0.805571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.56082"
                                 y3="-0.16441"
                                 z3="-0.250574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.843735"
                                 y3="1.090654"
                                 z3="-0.991923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.799325"
                                 y3="-2.713225"
                                 z3="-0.265182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.381544"
                                 y3="-3.269154"
                                 z3="1.531044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.486392"
                                 y3="-2.513569"
                                 z3="0.201166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.794486"
                                 y3="-1.59479"
                                 z3="1.695968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.888268"
                                 y3="-0.344664"
                                 z3="-1.08565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.246782"
                                 y3="1.998405"
                                 z3="1.081736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.917294"
                                 y3="-4.658825"
                                 z3="0.27035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.479812"
                                 y3="-4.14558"
                                 z3="1.878515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.664702"
                                 y3="-4.547074"
                                 z3="0.60972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.832819"
                                 y3="4.338502"
                                 z3="-0.621812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.09383"
                                 y3="4.469218"
                                 z3="1.235777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.067562"
                                 y3="5.685975"
                                 z3="0.343671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.186787"
                                 y3="0.601699"
                                 z3="0.872036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.01246"
                                 y3="0.464115"
                                 z3="-2.382996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.888549"
                                 y3="-1.155729"
                                 z3="-2.788666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.629158"
                                 y3="-2.730645"
                                 z3="-0.968344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a41" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 18 Cl 2 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">367.14349999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18Cl2N2O/c1-13-7-5-11-17(14(13)2)24-18-10-4-3-8-15(18)21(26)25-19-12-6-9-16(22)20(19)23/h3-12,24-25H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,20,19,14,25,12,17,26,15,11,23,9,7,10,24,6,8,21,22,18,2,1,4,5,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1/rA:44ClClO1NNC3C3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s8;s6;s9;s7;s11s12;s8;s9;s10;s3s5s10;s15;s17s19;s5;s1s21;s21;s2s22;s23;s24s25;s4;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s19;s20;s5;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 3.256233 0.000000 5.312769 7.089153 0.000000 4.556437 7.251573 4.045073 0.000000 3.008275 5.248335 2.357157 2.997239 0.000000 5.439333 7.998535 5.333517 1.429778 4.318670 0.000000 5.213045 7.492293 6.212965 2.452438 4.811754 1.430487 0.000000 5.013487 7.896630 3.633796 1.407275 3.068568 2.547421 3.753284 0.000000 6.476714 8.547624 7.511741 3.755503 6.218618 2.462519 1.426161 4.976386 0.000000 4.943733 7.632540 2.434706 2.477388 2.447179 3.813744 4.924561 1.440028 6.224778 0.000000 6.820474 9.398836 6.004048 2.483336 5.434614 1.419499 2.475119 3.097984 2.845742 4.396572 0.000000 7.659286 9.864315 7.989344 4.249883 7.025345 2.821397 2.457496 5.257139 1.417682 6.578225 2.443485 0.000000 3.945777 6.048741 6.058282 2.847052 4.228580 2.545299 1.519207 4.145750 2.572111 5.046096 3.856200 3.863365 0.000000 7.807184 10.242128 7.330832 3.761381 6.696550 2.444788 2.845178 4.487384 2.460569 5.801886 1.407051 1.411829 4.364038 0.000000 6.044663 9.097547 4.822254 2.469328 4.405539 3.054603 4.316648 1.427167 5.314302 2.456074 3.118327 5.324611 4.964980 4.380515 0.000000 6.836490 8.500697 8.623631 5.020633 7.117138 3.870247 2.569029 6.306490 1.521193 7.490952 4.366470 2.534871 3.012868 3.842332 6.707927 0.000000 5.980044 8.676553 2.969837 3.763100 3.580510 4.990688 6.195283 2.472999 7.438861 1.418510 5.330388 7.649524 6.394068 6.721613 2.814236 8.760505 0.000000 4.374075 6.599827 1.265168 2.999565 1.416397 4.379871 5.234588 2.595172 6.592836 1.501640 5.192395 7.143291 5.038617 6.546750 3.867069 7.702750 2.481606 0.000000 6.881244 9.951952 5.101757 3.754790 5.097079 4.443837 5.722134 2.466679 6.699708 2.827733 4.360155 6.617973 6.316001 5.566377 1.405746 8.099934 2.428627 4.326243 0.000000 6.878955 9.785085 4.344311 4.276731 4.782733 5.263714 6.546562 2.870450 7.660566 2.464943 5.335524 7.685809 6.950559 6.641060 2.455636 9.044756 1.406580 3.798525 1.416937 0.000000 2.806925 4.141687 2.975846 4.122455 1.417126 5.283314 5.494954 4.433553 6.839827 3.819935 6.482314 7.793042 4.633934 7.641243 5.796190 7.515801 4.876847 2.545395 6.513228 6.143440 0.000000 1.825768 2.806759 4.374000 4.782604 2.446997 5.789149 5.689860 5.257414 6.978822 4.862282 7.121911 8.108757 4.516479 8.171432 6.536292 7.406054 5.932872 3.795704 7.334283 7.094773 1.427186 0.000000 4.125023 4.635788 2.899938 5.037182 2.496711 6.144898 6.405027 5.322370 7.673308 4.543799 7.220767 8.552418 5.652634 8.355818 6.720267 8.344807 5.478401 3.072373 7.360390 6.840146 1.422654 2.445335 0.000000 2.811488 1.812316 5.359615 6.055900 3.744091 6.959071 6.703124 6.615981 7.886613 6.189045 8.298306 9.083724 5.432146 9.264894 7.920824 8.119051 7.233738 5.001768 8.727393 8.444348 2.466378 1.407249 2.823589 0.000000 4.628568 4.090175 4.246735 6.253188 3.769380 7.251823 7.311649 6.663558 8.499452 5.939857 8.379626 9.476055 6.396565 9.423962 8.069154 8.974045 6.865364 4.476213 8.746535 8.230453 2.452397 2.802847 1.408171 2.426111 0.000000 4.129935 2.777221 5.324032 6.707603 4.275022 7.627336 7.460198 7.237907 8.611128 6.659402 8.880019 9.734233 6.317451 9.854283 8.614661 8.883343 7.651800 5.292476 9.371919 8.961512 2.859022 2.446732 2.460482 1.409259 1.411626 0.000000 3.899992 6.362891 3.604993 1.022355 2.282137 2.082582 2.656148 2.074238 4.032507 2.629587 3.283221 4.750150 2.579458 4.457329 3.358612 5.108801 4.038110 2.596158 4.535825 4.823760 3.217166 3.881788 4.116405 5.102961 5.277188 5.709855 0.000000 7.254192 9.917629 5.682982 2.722529 5.498117 2.182421 3.463979 2.849544 3.938437 4.020489 1.093583 3.435123 4.726247 2.173663 2.659037 5.458914 4.734336 4.980093 3.685321 4.616431 6.656366 7.460962 7.316247 8.689482 8.563652 9.198309 3.591979 0.000000 8.617471 10.703156 9.047984 5.345677 8.098030 3.917318 3.447608 6.335863 2.175028 7.663096 3.434761 1.095921 4.743960 2.176311 6.326824 2.720600 8.709674 8.227314 7.577997 8.691455 8.819161 9.087093 9.549171 10.002881 10.418684 10.642720 5.825685 4.338431 0.000000 4.332050 6.092480 7.092702 3.923836 5.166008 3.462090 2.183616 5.196935 2.699921 6.114790 4.648990 4.105991 1.100587 4.897905 5.918813 2.550327 7.446566 6.079765 7.270738 7.964283 5.407751 5.049088 6.418674 5.782769 6.997650 6.730858 3.672490 5.606752 4.801278 0.000000 3.749986 5.450731 5.535781 3.008107 3.785795 2.978889 2.193805 4.326656 3.226167 4.979330 4.291477 4.461146 1.110388 4.888617 5.383086 3.608540 6.385925 4.661272 6.690107 7.137736 3.938643 3.879084 4.794054 4.674207 5.446583 5.410644 2.393357 5.068100 5.337097 1.772225 0.000000 3.159368 5.709678 5.744143 2.653511 3.713421 2.768701 2.177704 3.714753 3.378502 4.539697 4.142099 4.556389 1.105515 4.861372 4.503593 3.911375 5.817953 4.609813 5.769633 6.354614 4.246524 4.051978 5.452343 5.119099 6.273429 6.150526 2.426852 4.871785 5.490484 1.781946 1.781435 0.000000 8.848834 11.312501 7.991054 4.648240 7.583427 3.437037 3.940725 5.177972 3.451677 6.451567 2.169246 2.178834 5.459565 1.095606 4.876089 4.712992 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11.523311 10.835448 5.850314 4.365185 2.518419 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H18Cl2N2O</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="2.261846"
                                 y3="-0.615888"
                                 z3="-1.902364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.109762"
                                 y3="-1.886984"
                                 z3="-0.966017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.721775"
                                 y3="3.035401"
                                 z3="1.636248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.745826"
                                 y3="0.224498"
                                 z3="0.095992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.060852"
                                 y3="1.27613"
                                 z3="0.104524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.717393"
                                 y3="-0.808454"
                                 z3="0.278563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.303794"
                                 y3="-2.16358"
                                 z3="0.081426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.967103"
                                 y3="1.554222"
                                 z3="-0.308106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.233781"
                                 y3="-3.215654"
                                 z3="0.330822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.003035"
                                 y3="2.58496"
                                 z3="-0.022042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.03417"
                                 y3="-0.512431"
                                 z3="0.718388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.551509"
                                 y3="-2.900339"
                                 z3="0.747945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.884438"
                                 y3="-2.447013"
                                 z3="-0.380184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.9481"
                                 y3="-1.559042"
                                 z3="0.940039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.150543"
                                 y3="1.92489"
                                 z3="-1.014423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.843311"
                                 y3="-4.674441"
                                 z3="0.147786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.29506"
                                 y3="3.933785"
                                 z3="-0.350008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.307401"
                                 y3="2.335223"
                                 z3="0.667386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.396362"
                                 y3="3.26343"
                                 z3="-1.366564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.481077"
                                 y3="4.287504"
                                 z3="-1.018373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.315871"
                                 y3="0.777262"
                                 z3="0.53383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.005343"
                                 y3="-0.15315"
                                 z3="-0.30033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.91497"
                                 y3="1.142969"
                                 z3="1.771281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.238473"
                                 y3="-0.703984"
                                 z3="0.095047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.149351"
                                 y3="0.581461"
                                 z3="2.150699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.823464"
                                 y3="-0.3447"
                                 z3="1.325783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.80456"
                                 y3="0.001604"
                                 z3="0.426969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.324646"
                                 y3="0.523155"
                                 z3="0.916147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.264711"
                                 y3="-3.712179"
                                 z3="0.930431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.764805"
                                 y3="-3.484241"
                                 z3="-0.728232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.142444"
                                 y3="-2.298337"
                                 z3="0.432406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.593634"
                                 y3="-1.777299"
                                 z3="-1.210292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.962829"
                                 y3="-1.329045"
                                 z3="1.283227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.869015"
                                 y3="1.149665"
                                 z3="-1.292996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.975528"
                                 y3="-4.951328"
                                 z3="0.775387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.56978"
                                 y3="-4.8998"
                                 z3="-0.900993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.680155"
                                 y3="-5.338866"
                                 z3="0.421614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.561745"
                                 y3="4.697422"
                                 z3="-0.069616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.311916"
                                 y3="3.50917"
                                 z3="-1.916388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.684592"
                                 y3="5.331614"
                                 z3="-1.274029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.756022"
                                 y3="0.953371"
                                 z3="-0.822043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.406453"
                                 y3="1.875842"
                                 z3="2.398574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.597885"
                                 y3="0.87285"
                                 z3="3.105544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.782091"
                                 y3="-0.779871"
                                 z3="1.619406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a41" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 18 Cl 2 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">367.14349999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18Cl2N2O/c1-13-7-5-11-17(14(13)2)24-18-10-4-3-8-15(18)21(26)25-19-12-6-9-16(22)20(19)23/h3-12,24-25H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,20,19,14,25,12,17,26,15,11,23,9,7,10,24,6,8,21,22,18,2,1,4,5,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1/rA:44ClClO1NNC3C3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s8;s6;s9;s7;s11s12;s8;s9;s10;s3s5s10;s15;s17s19;s5;s1s21;s21;s2s22;s23;s24s25;s4;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s19;s20;s5;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2130543 0.1171201 0.0869286</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= 20100 NPrTT= 101174 LenC2= 16612 LenP2D= 50415.</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= 312 RedAO= T EigKep= 5.31D-04 NBF= 312</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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= 295 295 295 295 295 MxSgAt= 44 MxSgA2= 44.</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">-1913.93128243932</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1913.17316115884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.758121280481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1913.86110725144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.687946092594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.25771613013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.396608878696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.37914378693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.121427656795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.41210907257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032965285643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.41894653301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006837460441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.42031479550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001368262485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.42044520155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000130406057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.42045731397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012112416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.42074622024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000288906276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.42076121676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014996516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.42075423095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006985811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.42076221433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007983382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.42076258239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000368059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.42076258717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.42076258753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.42076258748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1914.42076258746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</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">-1914.42076259</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.906763200433e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.429252228011e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.142247170505e+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=      314926 IEndB=      314926 NGot=   939524096 MDV=   939323467</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939323467 LenY=   939225682</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=    44.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     45 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=11111111111111111111111111111111111111111111</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= 939523340 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= 720000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 7.63D+02 1.26D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 132 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 1.44D+02 1.85D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 7.27D-01 7.34D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 4.77D-04 1.41D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">106 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 9.76D-08 2.41D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 1.41D-11 2.42D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 3.70D-15 4.73D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 655 with 135 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 283.42 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">335.985 -23.260 326.236 23.179 7.560 188.029</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">576.382 -54.083 614.824 54.958 49.501 376.590</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">PT7551.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-11T09:05:25.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="100">-100.73664 -100.72035 -18.75734 -14.06351 -14.03347 -10.02601 -9.99376 -9.99130 -9.99012 -9.96896 -9.95027 -9.93454 -9.93243 -9.92656 -9.92529 -9.91674 -9.91635 -9.91634 -9.91607 -9.91016 -9.90643 -9.90521 -9.90320 -9.89937 -9.89826 -9.89478 -9.21544 -9.19929 -7.04118 -7.02739 -7.02720 -7.02546 -7.01121 -7.01063 -0.97101 -0.89192 -0.87802 -0.83890 -0.79581 -0.78940 -0.77584 -0.76968 -0.71497 -0.70813 -0.69901 -0.68803 -0.68294 -0.66722 -0.63539 -0.61830 -0.61167 -0.57826 -0.57278 -0.56685 -0.53772 -0.52781 -0.52519 -0.51208 -0.49428 -0.47190 -0.46758 -0.45438 -0.44184 -0.43444 -0.42782 -0.41785 -0.41366 -0.40763 -0.40497 -0.39807 -0.39257 -0.38575 -0.37706 -0.37529 -0.37034 -0.36481 -0.36221 -0.35841 -0.35340 -0.34984 -0.34542 -0.33984 -0.32894 -0.32117 -0.31752 -0.31674 -0.31239 -0.30715 -0.30386 -0.29944 -0.28276 -0.28219 -0.27910 -0.24236 -0.23704 -0.23127 -0.22025 -0.21858 -0.21458 -0.17679</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="212">-0.08584 -0.06634 -0.06340 -0.05082 -0.04890 -0.03542 -0.01987 -0.00969 -0.00168 0.04231 0.07330 0.07937 0.08450 0.09108 0.09450 0.10064 0.10174 0.11192 0.11469 0.12730 0.12848 0.12987 0.13312 0.13820 0.14001 0.14744 0.15009 0.15403 0.15899 0.16018 0.17033 0.17108 0.17797 0.17915 0.18680 0.19702 0.20707 0.21070 0.21252 0.22655 0.22766 0.23434 0.23905 0.24650 0.25311 0.25507 0.26059 0.26569 0.27132 0.27696 0.28199 0.28492 0.28932 0.29348 0.29663 0.30662 0.31273 0.31729 0.32519 0.32739 0.33028 0.33662 0.33878 0.34609 0.35162 0.35443 0.35755 0.36070 0.36442 0.37156 0.37296 0.37394 0.37771 0.38094 0.38451 0.38872 0.38998 0.39776 0.39948 0.40252 0.40494 0.41210 0.41397 0.41775 0.42484 0.43295 0.43646 0.43822 0.44170 0.44772 0.45704 0.46433 0.46824 0.47840 0.48370 0.49258 0.49637 0.50609 0.51455 0.52891 0.53692 0.54238 0.55305 0.55730 0.57359 0.58043 0.58429 0.59320 0.60892 0.61674 0.61971 0.62629 0.63711 0.63938 0.64690 0.65133 0.66124 0.66655 0.67615 0.68029 0.70671 0.71289 0.72357 0.73202 0.73820 0.74513 0.75616 0.78464 0.78789 0.80660 0.81117 0.86157 0.87166 0.88248 0.89651 0.90095 0.90578 0.91499 0.92486 0.94770 0.94970 0.96333 0.97156 0.97401 0.98556 0.99420 1.00829 1.01912 1.02348 1.04337 1.05191 1.06586 1.08924 1.10208 1.11212 1.12303 1.14009 1.14942 1.15711 1.17282 1.17410 1.17532 1.19460 1.20192 1.23189 1.24165 1.25806 1.28655 1.30850 1.31397 1.33613 1.37613 1.42120 1.45514 1.46824 1.48779 1.53652 1.70768 5.84288 5.85420 5.87588 5.89105 5.90500 5.96069 8.75341 8.90735 22.23227 22.30151 22.33365 22.50907 22.52144 22.55167 22.55264 22.57202 22.59468 22.59780 22.61892 22.62900 22.63716 22.65536 22.66620 22.67520 22.68368 22.71558 22.75409 22.77593 22.80456 31.48854 31.54897 41.54571 217.65108 217.82176</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="44">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">Cl Cl O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">-0.019089 -0.013516 -0.231641 -0.524898 -0.503566 0.291509 0.099391 0.300416 0.370931 0.054935 -0.396768 -0.453846 -0.860322 -0.230705 -0.386411 -0.838541 -0.337773 0.099190 -0.217569 -0.268269 0.629083 -0.337883 -0.342301 -0.071057 -0.208193 -0.252439 0.338219 0.274352 0.231964 0.254866 0.233094 0.241569 0.226823 0.277270 0.232465 0.231224 0.231906 0.259736 0.229509 0.234503 0.331065 0.317663 0.240098 0.263007</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl Cl O N N C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.019089 -0.013516 -0.231641 -0.186679 -0.172500 0.291509 0.099391 0.300416 0.370931 0.054935 -0.122416 -0.221882 -0.130794 -0.003882 -0.109141 -0.142946 -0.078036 0.099190 0.011940 -0.033767 0.629083 -0.337883 -0.024638 -0.071057 0.031905 0.010568</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">-3.11541118e-01 -6.48580861e-01 -9.72850583e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.35985022e+02 -2.32598433e+01 3.26236133e+02 2.31787186e+01 7.55998485e+00 1.88029363e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.2028 -4.6687 -0.0020 -0.0016 -0.0013 3.1102 15.7587 22.1688 30.7698</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="126">15.5107 22.1248 30.7645 47.1267 51.5572 66.7980 71.3985 96.7386 127.6822 138.2601 146.9802 163.5634 172.1059 191.3534 198.9125 213.1110 230.5282 241.5440 261.0183 270.8437 289.4316 305.9307 325.5921 338.2679 356.6645 408.6626 423.0465 446.3473 466.1265 494.7528 496.1581 500.4313 505.5854 514.4168 528.9037 550.1056 560.0524 575.5350 597.4854 608.3685 679.5949 693.2312 705.5932 708.5910 711.8874 736.9205 746.6996 756.7720 766.6603 785.3111 788.9243 803.8840 826.7009 858.1908 869.7289 873.1022 901.5113 903.5483 914.5103 955.1641 971.6538 984.2533 988.0183 993.8873 1005.2048 1024.3219 1039.5994 1048.9487 1062.2228 1074.5261 1088.9828 1096.0158 1117.6287 1158.3066 1175.2986 1183.7677 1193.2504 1198.7580 1219.8466 1243.4498 1260.2625 1291.4633 1295.1383 1324.0253 1341.5482 1351.1210 1375.6594 1394.1859 1400.3453 1402.5436 1426.3036 1441.7957 1447.9130 1453.9268 1463.5221 1468.1767 1478.3406 1487.5300 1489.6931 1492.5265 1515.3844 1565.4723 1579.9491 1596.3130 1597.0354 1604.0042 1609.8231 1620.5559 2955.8882 2974.0712 3038.9851 3049.8719 3084.4003 3105.7808 3125.3975 3133.9235 3144.7892 3145.9236 3154.5595 3162.8991 3167.3722 3175.1366 3181.3700 3201.0040 3457.8535 3507.3793</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">4.0110 6.7590 7.4104 5.3440 6.4295 6.1476 8.3021 4.2179 1.7633 4.6195 2.0573 4.3872 4.9301 1.1422 15.3939 5.2221 7.3595 3.1319 4.2520 5.0100 7.0198 3.7328 4.7144 3.2499 7.9149 4.5345 7.3297 3.1432 7.1947 2.5172 4.2850 3.1592 3.9396 3.2570 2.4719 4.5518 4.4183 3.5575 5.8869 5.2230 6.3214 5.6302 2.8176 7.2098 2.9315 1.4751 2.1758 2.8922 1.7596 1.6128 1.4848 4.1338 4.5598 3.2442 1.9984 3.9563 1.3412 1.3766 2.3765 1.3808 1.3300 1.3305 1.3106 1.4433 6.9348 1.4489 2.7835 1.6322 2.9398 2.2046 1.9510 1.8156 1.8266 1.6535 1.0769 1.2246 2.9542 1.4046 1.9684 2.5278 1.8877 2.0146 2.1604 2.3283 3.8461 4.9605 7.2089 1.3081 2.7557 1.3421 2.4077 2.4792 2.1715 2.2535 1.6059 1.1355 1.6326 2.1618 1.0756 1.2172 2.1603 6.0988 4.5163 6.5546 6.9477 5.4308 5.0032 5.3524 1.0472 1.0379 1.0885 1.0971 1.0983 1.0951 1.0865 1.0862 1.0919 1.0909 1.0887 1.0958 1.0965 1.0994 1.0955 1.0955 1.0763 1.0754</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="126">0.0006 0.0019 0.0041 0.0070 0.0101 0.0162 0.0249 0.0233 0.0169 0.0520 0.0262 0.0692 0.0860 0.0246 0.3589 0.1397 0.2304 0.1077 0.1707 0.2165 0.3465 0.2058 0.2945 0.2191 0.5932 0.4462 0.7729 0.3690 0.9210 0.3630 0.6215 0.4661 0.5933 0.5078 0.4074 0.8116 0.8165 0.6943 1.2382 1.1390 1.7201 1.5942 0.8265 2.1329 0.8753 0.4720 0.7148 0.9759 0.6093 0.5860 0.5445 1.5739 1.8361 1.4077 0.8906 1.7769 0.6422 0.6622 1.1710 0.7422 0.7398 0.7594 0.7538 0.8400 4.1285 0.8957 1.7724 1.0581 1.9543 1.4997 1.3632 1.2850 1.3443 1.3070 0.8764 1.0110 2.4783 1.1892 1.7257 2.3028 1.7665 1.9798 2.1351 2.4048 4.0783 5.3353 8.0378 1.4981 3.1839 1.5555 2.8859 3.0365 2.6822 2.8067 2.0266 1.4421 2.1022 2.8183 1.4063 1.5975 2.9229 8.8062 6.6423 9.8408 10.4405 8.2323 7.6393 8.2818 5.3909 5.4088 5.9230 6.0128 6.1563 6.2235 6.2529 6.2854 6.3621 6.3613 6.3834 6.4588 6.4809 6.5304 6.5327 6.6136 7.5825 7.7946</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="126">0.3203 0.0994 0.1614 3.6521 1.0202 1.3032 4.4331 3.8871 0.5122 4.0909 1.1926 0.4286 1.7264 2.4490 0.7967 0.9163 0.1324 1.1935 3.5229 0.4580 2.0412 18.2072 3.0918 1.2774 8.2202 1.9527 3.7842 4.6529 3.4056 62.6112 1.1897 1.8534 3.0725 37.9111 34.7688 4.8144 1.2846 35.5877 26.7823 0.7467 8.6836 5.7735 19.8523 10.3541 12.7930 22.8081 28.0258 26.5669 51.6801 25.2463 76.5238 3.3704 1.9917 23.2545 1.8805 4.3805 0.5047 3.6226 5.1894 1.3807 0.3267 3.5777 0.4627 10.4703 54.2763 9.8261 29.0719 3.4449 24.8552 17.9913 10.6059 39.4630 50.4643 8.7659 5.5451 0.1005 1.1209 13.5482 107.9300 109.7753 1.6980 46.9938 26.1767 129.0313 114.8558 101.7225 2.2859 7.1237 24.5065 32.3043 14.1381 80.2179 103.2412 1.7897 51.6792 59.7517 35.7412 382.7736 6.8980 124.2530 153.6288 59.0838 168.1256 132.9860 110.4848 124.1740 67.2747 55.2732 29.6996 33.4061 15.5970 18.4021 25.7578 14.6219 4.6674 5.8588 22.2845 17.2599 8.2809 12.9909 8.7894 20.6109 2.3374 8.8194 33.8828 52.2021</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.87" size="3">-0.000009050 -0.000001441 0.000033877</array>
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                        id="a2"
                        x3="-4.705582"
                        y3="-3.12693"
                        z3="1.743133"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.666107"
                        y3="2.120754"
                        z3="-1.92831"/>
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                        x3="1.417906"
                        y3="0.338794"
                        z3="-0.010994"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.561433"
                        y3="0.65785"
                        z3="-0.083007"/>
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                        x3="2.61429"
                        y3="-0.443398"
                        z3="-0.044237"/>
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                        x3="2.547602"
                        y3="-1.794927"
                        z3="0.419675"/>
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                        x3="1.304238"
                        y3="1.734473"
                        z3="0.128948"/>
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                        x3="3.708434"
                        y3="-2.618147"
                        z3="0.326325"/>
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                        x3="0.115854"
                        y3="2.426827"
                        z3="-0.297749"/>
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                        x3="3.817559"
                        y3="0.073016"
                        z3="-0.592359"/>
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                        x3="4.907857"
                        y3="-2.078814"
                        z3="-0.203133"/>
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                        x3="1.241809"
                        y3="-2.320043"
                        z3="0.991643"/>
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                        x3="4.961471"
                        y3="-0.743594"
                        z3="-0.658737"/>
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                        id="a15"
                        x3="2.359421"
                        y3="2.50861"
                        z3="0.698252"/>
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                        id="a16"
                        x3="3.689732"
                        y3="-4.065376"
                        z3="0.79452"/>
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                        x3="0.066067"
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                        z3="-0.239383"/>
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                        x3="-1.092235"
                        y3="1.740198"
                        z3="-0.866944"/>
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                        x3="2.267383"
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                        z3="0.784413"/>
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                        x3="-2.654478"
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                        z3="-1.607706"/>
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                        z3="-1.818395"/>
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                        id="a26"
                        x3="-4.807586"
                        y3="-2.028449"
                        z3="-0.805571"/>
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                        z3="-0.250574"/>
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                        y3="1.090654"
                        z3="-0.991923"/>
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                        z3="-0.265182"/>
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                        x3="1.381544"
                        y3="-3.269154"
                        z3="1.531044"/>
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                        id="a31"
                        x3="0.486392"
                        y3="-2.513569"
                        z3="0.201166"/>
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                        id="a32"
                        x3="0.794486"
                        y3="-1.59479"
                        z3="1.695968"/>
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                        id="a33"
                        x3="5.888268"
                        y3="-0.344664"
                        z3="-1.08565"/>
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                        id="a34"
                        x3="3.246782"
                        y3="1.998405"
                        z3="1.081736"/>
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                        id="a35"
                        x3="2.917294"
                        y3="-4.658825"
                        z3="0.27035"/>
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                        id="a36"
                        x3="3.479812"
                        y3="-4.14558"
                        z3="1.878515"/>
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                        id="a37"
                        x3="4.664702"
                        y3="-4.547074"
                        z3="0.60972"/>
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                        id="a38"
                        x3="-0.832819"
                        y3="4.338502"
                        z3="-0.621812"/>
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                        id="a39"
                        x3="3.09383"
                        y3="4.469218"
                        z3="1.235777"/>
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                        id="a40"
                        x3="1.067562"
                        y3="5.685975"
                        z3="0.343671"/>
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                        id="a41"
                        x3="-1.186787"
                        y3="0.601699"
                        z3="0.872036"/>
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                        id="a42"
                        x3="-3.01246"
                        y3="0.464115"
                        z3="-2.382996"/>
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                        id="a43"
                        x3="-4.888549"
                        y3="-1.155729"
                        z3="-2.788666"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.629158"
                        y3="-2.730645"
                        z3="-0.968344"/>
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               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a41" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">367.14349999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H18Cl2N2O/c1-13-7-5-11-17(14(13)2)24-18-10-4-3-8-15(18)21(26)25-19-12-6-9-16(22)20(19)23/h3-12,24-25H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,20,19,14,25,12,17,26,15,11,23,9,7,10,24,6,8,21,22,18,2,1,4,5,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1/rA:44ClClO1NNC3C3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s8;s6;s9;s7;s11s12;s8;s9;s10;s3s5s10;s15;s17s19;s5;s1s21;s21;s2s22;s23;s24s25;s4;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s19;s20;s5;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
