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<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        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 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-DEPAZ16</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">APULGAR</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Optimization Esfenvalerate CONF8 water</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G16RevC.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Oct-2024</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">52</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">52</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">110</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">110</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">800</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">150</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C25H22ClNO3)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C25H22ClNO3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311+G(d,p)</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">B3LYP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">EmpiricalDispersion=gd3</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(pcm,Solvent=Water)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
            </parameterList>
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                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        x3="-2.46713"
                        y3="-0.94261"
                        z3="-0.41896"/>
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                        x3="-1.2285"
                        y3="-0.54398"
                        z3="-2.24131"/>
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                        x3="2.79673"
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                        x3="-4.01074"
                        y3="-3.75128"
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                        x3="-2.19499"
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                        z3="-1.07373"/>
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                        x3="-3.5897"
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                        x3="-1.04415"
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                        z3="-0.31441"/>
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                        z3="-1.47085"/>
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                        z3="-2.12498"/>
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                        z3="-2.87869"/>
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                        y3="1.82398"
                        z3="-2.03977"/>
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                        id="a32"
                        x3="-3.71943"
                        y3="1.15987"
                        z3="0.45081"/>
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                        id="a33"
                        x3="-3.00765"
                        y3="3.53329"
                        z3="0.42164"/>
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                        id="a34"
                        x3="-3.54782"
                        y3="3.69222"
                        z3="-1.24994"/>
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                        id="a35"
                        x3="-4.71818"
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                        z3="0.03556"/>
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                        id="a36"
                        x3="-5.6632"
                        y3="1.41777"
                        z3="-1.08783"/>
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                        id="a37"
                        x3="-4.65991"
                        y3="0.07774"
                        z3="-1.61454"/>
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                        id="a38"
                        x3="-4.5699"
                        y3="1.62591"
                        z3="-2.45267"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.16241"
                        y3="2.97578"
                        z3="-1.74118"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.64662"
                        y3="0.69459"
                        z3="1.57134"/>
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                        id="a41"
                        x3="-1.68545"
                        y3="-2.66981"
                        z3="-1.30798"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.76587"
                        y3="3.67835"
                        z3="-0.39561"/>
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                        id="a43"
                        x3="0.28739"
                        y3="1.36409"
                        z3="2.90143"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.60393"
                        y3="-2.26675"
                        z3="-0.93141"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.07271"
                        y3="-2.36498"
                        z3="2.41913"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.15517"
                        y3="-2.14324"
                        z3="3.94793"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.13358"
                        y3="-1.88772"
                        z3="3.0560"/>
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                        id="a48"
                        x3="1.54213"
                        y3="0.24696"
                        z3="-0.39089"/>
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                        id="a49"
                        x3="4.71251"
                        y3="-2.58343"
                        z3="-0.99814"/>
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                        id="a50"
                        x3="2.20783"
                        y3="1.42496"
                        z3="-2.43257"/>
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                        id="a51"
                        x3="5.38926"
                        y3="-1.37509"
                        z3="-3.0405"/>
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                        id="a52"
                        x3="4.13021"
                        y3="0.62951"
                        z3="-3.77809"/>
               </atomArray>
               <bondArray/>
               <formula concise="C25H22ClNO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">397.7253999999997</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=1/25C.Cl.N.3O.22H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;1;5;2;3;4;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52/rA:52nCl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5206,3.0228,2.2779;-2.4671,-.9426,-.419;-1.2285,-.544,-2.2413;2.7967,-1.9426,.5744;-4.0107,-3.7513,.4475;-2.195,1.3212,-1.0737;-3.5897,1.6489,-.5187;-1.0441,1.7783,-.196;-3.7169,3.1539,-.3144;-4.6754,1.1589,-1.4708;-1.9222,-.1412,-1.3437;-.0716,2.6225,-.7217;-.9038,1.3387,1.1192;-1.9928,-2.2897,-.3299;1.0204,3.0231,.0338;.1877,1.72,1.8849;-.8458,-2.3179,.6463;1.1444,2.5575,1.3321;.4416,-2.2216,.1379;-1.0695,-2.2902,2.018;1.5059,-2.0462,1.0118;-3.1331,-3.0911,.1068;.0085,-2.1578,2.8789;1.2959,-2.0164,2.3828;3.0859,-1.2508,-.5777;2.3809,-.1188,-.969;4.1676,-1.7047,-1.3193;2.7616,.5473,-2.125;4.544,-1.0198,-2.4658;3.84,.1033,-2.8787;-2.0943,1.824,-2.0398;-3.7194,1.1599,.4508;-3.0076,3.5333,.4216;-3.5478,3.6922,-1.2499;-4.7182,3.4073,.0356;-5.6632,1.4178,-1.0878;-4.6599,.0777,-1.6145;-4.5699,1.6259,-2.4527;-.1624,2.9758,-1.7412;-1.6466,.6946,1.5713;-1.6854,-2.6698,-1.308;1.7659,3.6784,-.3956;.2874,1.3641,2.9014;.6039,-2.2668,-.9314;-2.0727,-2.365,2.4191;-.1552,-2.1432,3.9479;2.1336,-1.8877,3.056;1.5421,.247,-.3909;4.7125,-2.5834,-.9981;2.2078,1.425,-2.4326;5.3893,-1.3751,-3.0405;4.1302,.6295,-3.7781;</scalar>
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            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6512428/Gau-47205.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6512428/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=opt-b3lyp-pople.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(pcm,Solvent=Water)</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</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=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,124=31/1,2,3</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=5,53=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</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">Optimization Esfenvalerate CONF8 water</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 14 15 15 16 16 17 17 19 19 20 20 21 23 23 24 25 25 26 26 27 27 28 28 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">18 11 14 11 21 25 22 7 8 11 31 9 10 32 12 13 33 34 35 36 37 38 15 39 16 40 17 22 41 18 42 18 43 19 20 21 44 23 45 24 24 46 47 26 27 28 48 29 49 30 50 30 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.7334 1.3395 1.4309 1.2038 1.3669 1.3745 1.1498 1.5364 1.5178 1.512 1.0937 1.5241 1.5249 1.0936 1.391 1.3938 1.0903 1.0925 1.0905 1.0906 1.0908 1.0923 1.3869 1.0828 1.3867 1.0822 1.5064 1.4606 1.0934 1.3848 1.0815 1.3865 1.0817 1.3875 1.39 1.3882 1.0825 1.386 1.083 1.3873 1.3868 1.0816 1.0824 1.3898 1.3878 1.3874 1.0824 1.3876 1.0827 1.3886 1.0824 1.3883 1.0821 1.0817</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="89">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">11 21 7 7 7 8 8 11 6 6 6 9 9 10 6 6 12 7 7 7 33 33 34 7 7 7 36 36 37 2 2 3 8 8 15 8 8 16 2 2 2 17 17 22 12 12 18 13 13 18 14 14 19 1 1 15 17 17 21 17 17 23 4 4 19 20 20 24 21 21 23 4 4 26 25 25 28 25 25 29 26 26 30 27 27 30 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">14 25 8 11 31 11 31 31 9 10 32 10 32 32 12 13 13 33 34 35 34 35 35 36 37 38 37 38 38 3 6 6 15 39 39 16 40 40 17 22 41 22 41 41 18 42 42 18 43 43 19 20 20 15 16 16 21 44 44 23 45 45 19 24 24 24 46 46 23 47 47 26 27 27 28 48 48 29 49 49 30 50 50 30 51 51 29 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">118.1198 120.3367 114.5299 115.7606 107.7312 104.9341 107.6121 105.6834 109.5614 110.6227 109.4224 109.9738 108.2312 108.9867 119.6293 121.8055 118.5276 112.3192 111.0274 110.4312 107.8176 107.4455 107.6045 110.4444 112.9952 110.7954 107.1217 107.5576 107.697 123.2987 112.458 124.1075 121.3282 119.6821 118.9896 120.9012 120.8541 118.244 108.0815 106.0426 111.3943 112.9763 111.0483 107.2272 118.9536 120.0978 120.9436 119.2797 120.0649 120.6554 117.8849 121.1014 120.631 119.5007 119.4976 121.0011 119.3057 119.8793 120.8068 119.319 120.8792 119.8009 122.1485 117.2331 120.581 120.6349 119.8373 119.515 119.4604 120.0011 120.538 122.6281 116.5662 120.7508 119.1093 121.1944 119.696 119.4418 119.9508 120.6067 120.7844 119.0575 120.1576 120.4932 119.2549 120.2503 119.4129 120.2727 120.3142</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A90 A91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">181.6676</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.6468</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="126">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="126">14 14 11 11 11 25 25 21 21 8 8 8 11 11 11 31 31 31 7 7 11 11 31 31 7 7 8 8 31 31 6 6 6 10 10 10 32 32 32 6 6 6 9 9 9 32 32 32 6 6 13 13 6 6 12 12 8 8 39 39 8 8 40 40 2 2 22 22 41 41 12 12 42 42 13 13 43 43 14 14 20 20 14 14 19 19 17 17 44 44 17 17 45 45 4 4 19 19 20 20 46 46 4 4 27 27 4 4 26 26 25 25 48 48 25 25 49 49 26 26 50 50 27 27 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="126">2 2 2 2 2 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="126">11 11 14 14 14 21 21 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="126">3 6 17 22 41 19 24 26 27 9 10 32 9 10 32 9 10 32 12 13 12 13 12 13 2 3 2 3 2 3 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 15 39 15 39 16 40 16 40 18 42 18 42 18 43 18 43 19 20 19 20 19 20 1 16 1 16 1 15 1 15 21 44 21 44 23 45 23 45 4 24 4 24 24 46 24 46 23 47 23 47 21 47 21 47 28 48 28 48 29 49 29 49 30 50 30 50 30 51 30 51 29 52 29 52 28 52 28 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="126">12.9723 -162.9431 90.1743 -148.4161 -32.0807 38.5526 -143.6627 34.4346 -148.2441 58.2885 179.6914 -60.223 -179.3839 -57.981 62.1046 -61.3873 60.0156 -179.8989 -123.5038 58.7608 108.4607 -69.2746 -3.7615 178.5032 -37.8647 146.2586 89.4223 -86.4545 -156.9904 27.1328 -62.7152 58.0936 177.3668 175.4917 -63.6994 55.5737 56.5327 177.3415 -63.3853 -178.4116 61.6206 -59.3368 -57.2526 -177.2204 61.8221 61.2423 -58.7255 -179.683 -177.6547 2.2327 0.1547 -179.9578 177.0382 -3.2759 -0.7212 178.9646 0.6787 179.8766 -179.2095 -0.0116 0.4416 -179.4822 -179.2523 0.8239 -95.0714 77.8694 147.9158 -39.1433 27.3956 -159.6636 178.737 -0.9703 -0.4538 179.8389 -179.2876 0.4197 0.6357 -179.657 170.5739 -8.3881 -2.4017 178.6363 -172.4112 7.2473 0.3365 179.995 -179.9159 2.3721 -0.9638 -178.6758 1.799 -179.5117 -177.8633 0.826 -178.0997 1.646 -0.2783 179.4674 -1.8294 178.4263 179.4771 -0.2672 178.0143 -2.1984 0.8021 -179.4106 -177.5526 2.1352 -0.1776 179.5102 -0.6627 179.5946 179.5468 -0.196 -0.5997 179.8606 179.7147 0.1749 -0.0984 -179.9397 179.6415 -0.1998 0.7364 -179.4224 -179.7284 0.1128</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="126">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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>
               <module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
                  <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>
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">830</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <list cmlx:templateRef="symmadapt">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">800</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">1273</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">830</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">3103.5970561964</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
               </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">One-electron integral symmetry used in STVInt</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 800 RedAO= T EigKep= 1.07D-06 NBF= 800</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 795 1.00D-06 EigRej= 7.49D-07 NBFU= 795</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 19 out of a maximum of 281</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="150">0.00143 0.00415 0.00440 0.00527 0.00649 0.00907 0.01068 0.01569 0.01692 0.01911 0.02114 0.02169 0.02218 0.02225 0.02231 0.02238 0.02241 0.02242 0.02246 0.02246 0.02248 0.02251 0.02252 0.02253 0.02257 0.02259 0.02262 0.02268 0.02272 0.02278 0.02279 0.02297 0.02376 0.02415 0.02783 0.03005 0.03730 0.04708 0.04834 0.04944 0.05273 0.05499 0.05521 0.05670 0.05689 0.06207 0.06577 0.06815 0.07495 0.08015 0.09203 0.11535 0.13449 0.15083 0.15892 0.15949 0.15981 0.15998 0.15998 0.15999 0.16000 0.16001 0.16001 0.16002 0.16003 0.16005 0.16009 0.16016 0.16023 0.16039 0.16047 0.16150 0.16687 0.18131 0.19886 0.20292 0.21008 0.21965 0.21991 0.22053 0.22131 0.22759 0.23308 0.23486 0.23570 0.23704 0.24245 0.24620 0.24937 0.25101 0.25545 0.26918 0.28591 0.28626 0.29049 0.29999 0.30315 0.30761 0.31782 0.33397 0.34235 0.34407 0.34432 0.34530 0.34588 0.34745 0.34761 0.34861 0.34886 0.35025 0.35554 0.35644 0.35662 0.35677 0.35709 0.35713 0.35750 0.35791 0.35797 0.35811 0.35817 0.35961 0.36915 0.37591 0.38984 0.40117 0.43076 0.43157 0.43239 0.43466 0.43587 0.44544 0.46915 0.47095 0.47432 0.47580 0.47631 0.47737 0.47821 0.47841 0.47971 0.48081 0.48307 0.50224 0.50771 0.54364 0.56919 1.01966 1.34572 1.42379</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-8.51479993e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="271">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000078 0.000013 0.001766 0.000420</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 YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.193510e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 14 15 15 16 16 17 17 19 19 20 20 21 23 23 24 25 25 26 26 27 27 28 28 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">18 11 14 11 21 25 22 7 8 11 31 9 10 32 12 13 33 34 35 36 37 38 15 39 16 40 17 22 41 18 42 18 43 19 20 21 44 23 45 24 24 46 47 26 27 28 48 29 49 30 50 30 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.7638 1.3597 1.4567 1.2068 1.3776 1.3897 1.1518 1.5504 1.5265 1.5207 1.0927 1.5335 1.5345 1.0942 1.3973 1.4001 1.0922 1.0952 1.0929 1.0929 1.093 1.0951 1.3935 1.084 1.3919 1.0819 1.5148 1.4656 1.092 1.3904 1.0822 1.3914 1.0821 1.3957 1.3958 1.3935 1.0819 1.3938 1.0833 1.3941 1.3918 1.0833 1.083 1.3942 1.3916 1.3928 1.0817 1.395 1.0832 1.3961 1.0835 1.3953 1.0839 1.0836</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="89">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">11 21 7 7 7 8 8 11 6 6 6 9 9 10 6 6 12 7 7 7 33 33 34 7 7 7 36 36 37 2 2 3 8 8 15 8 8 16 2 2 2 17 17 22 12 12 18 13 13 18 14 14 19 1 1 15 17 17 21 17 17 23 4 4 19 20 20 24 21 21 23 4 4 26 25 25 28 25 25 29 26 26 30 27 27 30 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">14 25 8 11 31 11 31 31 9 10 32 10 32 32 12 13 13 33 34 35 34 35 35 36 37 38 37 38 38 3 6 6 15 39 39 16 40 40 17 22 41 22 41 41 18 42 42 18 43 43 19 20 20 15 16 16 21 44 44 23 45 45 19 24 24 24 46 46 23 47 47 26 27 27 28 48 48 29 49 49 30 50 50 30 51 51 29 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">117.1262 119.78 113.8983 114.2463 108.5586 106.2884 108.1449 105.2129 110.2644 110.6903 107.8199 110.7959 108.5984 108.582 120.1045 121.2508 118.642 111.8047 110.7626 110.181 108.0111 108.0635 107.8845 110.3834 111.9156 110.6718 107.687 107.8355 108.2012 123.3782 111.2121 125.285 121.1346 119.8342 119.0311 121.015 120.1782 118.7973 108.2463 106.1493 108.9711 114.1541 110.9637 108.1537 118.8818 120.6425 120.4686 118.9879 120.4947 120.5118 117.483 121.6032 120.5759 119.3517 119.3108 121.3327 119.2864 120.3832 120.3044 119.3915 120.5378 120.0689 122.421 116.8829 120.645 120.5838 119.8465 119.5621 119.4957 119.128 121.3757 121.5149 117.2205 121.1703 119.0682 120.1327 120.7984 119.2116 119.3177 121.4707 120.5235 119.142 120.3334 120.3551 119.4637 120.1802 119.6678 120.1486 120.1835</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">10</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.6347</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="125">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="125">14 14 11 11 11 25 25 21 21 8 8 8 11 11 11 31 31 31 7 7 11 11 31 31 7 7 8 8 31 31 6 6 6 10 10 10 32 32 32 6 6 6 9 9 9 32 32 32 6 6 13 13 6 6 12 12 8 8 39 39 8 8 40 40 2 2 22 22 41 41 12 12 42 42 13 13 43 43 14 14 20 20 14 14 19 19 17 17 44 44 17 17 45 45 4 4 19 19 20 20 46 46 4 4 27 27 4 4 26 26 25 25 48 48 25 25 49 49 26 26 50 50 27 27 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="125">2 2 2 2 2 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="125">11 11 14 14 14 21 21 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="125">3 6 17 22 41 19 24 26 27 9 10 32 9 10 32 9 10 32 12 13 12 13 12 13 2 3 2 3 2 3 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 15 39 15 39 16 40 16 40 18 42 18 42 18 43 18 43 19 20 19 20 19 20 1 16 1 16 1 15 1 15 21 44 21 44 23 45 23 45 4 24 4 24 24 46 24 46 23 47 23 47 21 47 21 47 28 48 28 48 29 49 29 49 30 50 30 50 30 51 30 51 29 52 29 52 28 52 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="125">12.524 -163.6053 92.1662 -144.8761 -28.6101 33.3321 -149.2557 46.812 -136.6797 58.2368 -178.8071 -60.174 -179.3502 -56.394 62.2391 -62.2988 60.6574 179.2905 -117.5258 63.0897 115.7885 -63.596 3.2413 -176.1431 -41.2603 142.6995 85.2159 -90.8243 -160.2216 23.7382 -59.9958 60.5236 179.8153 177.1098 -62.3707 56.9209 57.9368 178.4562 -62.2522 -179.9234 60.1529 -60.6207 -57.2761 -177.1998 62.0266 61.9068 -58.0168 -178.7905 -179.4282 0.4271 -0.0278 179.8275 178.8725 0.007 -0.5207 -179.3863 0.6861 179.7151 -179.1703 -0.1413 0.3944 -178.7489 179.2753 0.132 -89.2356 84.1246 152.8071 -33.8328 30.2944 -156.3455 178.3808 -0.8205 -0.6499 -179.8512 -178.9134 0.2882 0.2298 179.4314 172.1759 -5.9733 -1.256 -179.4052 -173.1654 6.3547 -0.0082 179.5119 178.8168 1.4997 -3.0325 179.6504 1.0542 -179.9491 -178.4682 0.5285 -177.935 2.3516 -0.474 179.8126 -0.8166 178.8902 -179.8161 -0.1093 176.943 -3.3604 0.572 -179.7314 -176.6435 3.3425 -0.1223 179.8636 -0.5352 179.8556 179.7702 0.1611 -0.3698 179.9988 179.6446 0.0132 0.0544 -179.8814 179.6588 -0.277 0.4039 -179.6604 -179.9674</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
                  <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="l301">
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0695939663</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">UFF</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C25H22ClNO3</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="2.520548"
                                 y3="3.0228"
                                 z3="2.277894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.467127"
                                 y3="-0.942611"
                                 z3="-0.418964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.228499"
                                 y3="-0.543981"
                                 z3="-2.241305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.796733"
                                 y3="-1.94257"
                                 z3="0.57435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.010744"
                                 y3="-3.751275"
                                 z3="0.447473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.194987"
                                 y3="1.32122"
                                 z3="-1.073727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.589695"
                                 y3="1.648944"
                                 z3="-0.518724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.044149"
                                 y3="1.778292"
                                 z3="-0.196036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.716912"
                                 y3="3.153941"
                                 z3="-0.314412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.675411"
                                 y3="1.158898"
                                 z3="-1.470845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.922161"
                                 y3="-0.141203"
                                 z3="-1.343686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.071575"
                                 y3="2.622453"
                                 z3="-0.721692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.903768"
                                 y3="1.338676"
                                 z3="1.119156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.992786"
                                 y3="-2.289682"
                                 z3="-0.329911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.020369"
                                 y3="3.023066"
                                 z3="0.033779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.1877"
                                 y3="1.720019"
                                 z3="1.884861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.845824"
                                 y3="-2.317925"
                                 z3="0.646337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.14443"
                                 y3="2.557511"
                                 z3="1.332057">
                              <property dictRef="g:atomicType">
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3.85840 3.89479 3.97948 3.99649 4.00210 4.00888 4.03040 4.03985 4.04438 4.10937 4.11928 4.12457 4.14699 4.15721 4.16732 4.17513 4.18445 4.18819 4.22855 4.26456 4.28763 4.32199 4.35246 4.43613 4.61640 4.84871 4.84940 4.86021 5.14749 5.17045 5.17189 5.26355 5.43475 5.45608 5.67498 5.91624 5.93341 9.81840 23.61242 23.61878 23.64401 23.79486 23.84789 23.87469 23.93133 23.95260 23.95421 23.97208 23.98408 23.99701 24.00061 24.00550 24.01788 24.07923 24.08870 24.09497 24.10796 24.11299 24.11834 24.19566 24.20094 24.21636 24.35738 25.96300 26.20094 26.78633 35.87435 49.92582 49.98809 50.04254 215.81712</array>
                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.3415 3.4657 -0.2701</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4929</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-195.8565 -195.4628 -175.5026</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-22.2625 -4.4433 -7.1681</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.9159 -6.5221 13.4380 -22.2625 -4.4433 -7.1681</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">78.8932 73.9893 41.7482 67.7136 79.4771 -53.0549 15.5758 -2.8470 -51.4277 -15.4776</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7944.2037 -5454.9108 -2754.7041 -585.3151 -49.8505 -315.5525 38.9310 -28.4104 -103.1971 -2454.9580 -1642.3200 -1312.6296 80.1842 40.2269 -13.2075</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C25H22ClNO3</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="2.56891"
                                 y3="3.03762"
                                 z3="2.403166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.466496"
                                 y3="-0.861232"
                                 z3="-0.356084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.298281"
                                 y3="-0.604339"
                                 z3="-2.274379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.78625"
                                 y3="-1.992877"
                                 z3="0.519418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.165434"
                                 y3="-3.590449"
                                 z3="0.537781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.101925"
                                 y3="1.36589"
                                 z3="-1.107487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.500633"
                                 y3="1.750106"
                                 z3="-0.560134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.946112"
                                 y3="1.797384"
                                 z3="-0.208465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.593652"
                                 y3="3.267416"
                                 z3="-0.358537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.606102"
                                 y3="1.257033"
                                 z3="-1.50328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.915994"
                                 y3="-0.122795"
                                 z3="-1.356256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.002511"
                                 y3="2.710498"
                                 z3="-0.676242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.802871"
                                 y3="1.285039"
                                 z3="1.086644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.059317"
                                 y3="-2.256517"
                                 z3="-0.259203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.072688"
                                 y3="3.110167"
                                 z3="0.121854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.265852"
                                 y3="1.664206"
                                 z3="1.893791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.87953"
                                 y3="-2.341682"
                                 z3="0.687047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.195614"
                                 y3="2.57326"
                                 z3="1.398543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.39661"
                                 y3="-2.201443"
                                 z3="0.139624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.054782"
                                 y3="-2.415249"
                                 z3="2.069827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.496722"
                                 y3="-2.108689"
                                 z3="0.989977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.242411"
                                 y3="-2.996226"
                                 z3="0.18927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.05898"
                                 y3="-2.347561"
                                 z3="2.905053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.334735"
                                 y3="-2.185992"
                                 z3="2.372523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.030921"
                                 y3="-1.300264"
                                 z3="-0.660324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.462601"
                                 y3="-0.050533"
                                 z3="-0.902964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.926563"
                                 y3="-1.871065"
                                 z3="-1.559531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.792995"
                                 y3="0.627258"
                                 z3="-2.074024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.256706"
                                 y3="-1.177974"
                                 z3="-2.72426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.689202"
                                 y3="0.069225"
                                 z3="-2.987466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.968581"
                                 y3="1.838558"
                                 z3="-2.083586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.626404"
                                 y3="1.260766"
                                 z3="0.410394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.84543"
                                 y3="3.629138"
                                 z3="0.350135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.444885"
                                 y3="3.79492"
                                 z3="-1.306781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.581226"
                                 y3="3.537084"
                                 z3="0.024214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.589532"
                                 y3="1.531622"
                                 z3="-1.113491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.587164"
                                 y3="0.170617"
                                 z3="-1.621221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.499513"
                                 y3="1.710587"
                                 z3="-2.494294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.088098"
                                 y3="3.117216"
                                 z3="-1.676913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.517398"
                                 y3="0.569043"
                                 z3="1.470363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.789245"
                                 y3="-2.617391"
                                 z3="-1.253834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.805391"
                                 y3="3.81441"
                                 z3="-0.250183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.379457"
                                 y3="1.247634"
                                 z3="2.886011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.527989"
                                 y3="-2.135091"
                                 z3="-0.932238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.046329"
                                 y3="-2.516192"
                                 z3="2.494419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.068461"
                                 y3="-2.404753"
                                 z3="3.979333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.206997"
                                 y3="-2.114028"
                                 z3="3.010313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.771589"
                                 y3="0.379334"
                                 z3="-0.190405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.351898"
                                 y3="-2.842762"
                                 z3="-1.3399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.350179"
                                 y3="1.597556"
                                 z3="-2.264927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.953909"
                                 y3="-1.618752"
                                 z3="-3.427477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.943424"
                                 y3="0.602721"
                                 z3="-3.895739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C25H22ClNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">397.7253999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/25C.Cl.N.3O.22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;1;5;2;3;4;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52/rA:52nCl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5689,3.0376,2.4032;-2.4665,-.8612,-.3561;-1.2983,-.6043,-2.2744;2.7862,-1.9929,.5194;-4.1654,-3.5904,.5378;-2.1019,1.3659,-1.1075;-3.5006,1.7501,-.5601;-.9461,1.7974,-.2085;-3.5937,3.2674,-.3585;-4.6061,1.257,-1.5033;-1.916,-.1228,-1.3563;.0025,2.7105,-.6762;-.8029,1.285,1.0866;-2.0593,-2.2565,-.2592;1.0727,3.1102,.1219;.2659,1.6642,1.8938;-.8795,-2.3417,.687;1.1956,2.5733,1.3985;.3966,-2.2014,.1396;-1.0548,-2.4152,2.0698;1.4967,-2.1087,.99;-3.2424,-2.9962,.1893;.059,-2.3476,2.9051;1.3347,-2.186,2.3725;3.0309,-1.3003,-.6603;2.4626,-.0505,-.903;3.9266,-1.8711,-1.5595;2.793,.6273,-2.074;4.2567,-1.178,-2.7243;3.6892,.0692,-2.9875;-1.9686,1.8386,-2.0836;-3.6264,1.2608,.4104;-2.8454,3.6291,.3501;-3.4449,3.7949,-1.3068;-4.5812,3.5371,.0242;-5.5895,1.5316,-1.1135;-4.5872,.1706,-1.6212;-4.4995,1.7106,-2.4943;-.0881,3.1172,-1.6769;-1.5174,.569,1.4704;-1.7892,-2.6174,-1.2538;1.8054,3.8144,-.2502;.3795,1.2476,2.886;.528,-2.1351,-.9322;-2.0463,-2.5162,2.4944;-.0685,-2.4048,3.9793;2.207,-2.114,3.0103;1.7716,.3793,-.1904;4.3519,-2.8428,-1.3399;2.3502,1.5976,-2.2649;4.9539,-1.6188,-3.4275;3.9434,.6027,-3.8957;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1695013 0.1322538 0.1087723</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= 5 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= 821 816 820 821 821 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </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">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 800 RedAO= T EigKep= 1.23D-06 NBF= 800</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 795 1.00D-06 EigRej= 7.87D-07 NBFU= 795</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= 5 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= 820 820 820 820 820 MxSgAt= 52 MxSgA2= 52.</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="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.34355109e-01 1.36350864e+00 -1.06276484e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010798061 0.003410825 0.007345827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009983185 0.006025154 0.007658904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005383443 -0.004220815 -0.006819251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005847518 -0.003430199 0.004726550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003907477 -0.002256592 0.001376236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000161521 0.002355716 -0.000833165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001704747 -0.000172717 0.001881479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000431497 -0.000007794 -0.000809917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000968689 0.005396931 0.002603944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004442675 -0.002792681 -0.002145537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001160596 0.005270900 -0.007332726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000226066 0.002062426 -0.004350650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003506573 -0.002313768 0.003204558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001117662 -0.011268476 0.000085281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002095612 0.003070121 -0.003475191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001204333 -0.001929367 0.004390053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000190834 -0.001212904 -0.000820428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004364088 -0.001648633 -0.002795548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000281715 -0.001871459 -0.005475576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004390873 -0.000447547 0.003112419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001334296 0.000637219 0.001171962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000703310 -0.001784074 -0.000494675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000798581 0.000285524 0.004723335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002654676 -0.000320745 0.004450840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000229269 0.000696215 -0.002782803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004067590 0.003560394 0.002499315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003725954 -0.003607795 0.000443181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002505670 0.004255897 -0.001496638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003992563 -0.002002355 -0.002533748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001188044 0.002768350 -0.004194745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000247586 -0.001658760 -0.000207886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000942277 -0.001716426 -0.000199287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001616113 -0.000054267 0.000698562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000306599 0.000669257 -0.001783558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001820268 0.000151046 0.000474270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001533322 0.000620559 0.000646819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001527288 -0.001814426 0.000616124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000438715 0.001217461 -0.001592004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000056501 0.000232440 -0.000881392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000280026 -0.001392324 -0.001535790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000131843 0.003472460 -0.000713797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001037272 0.000297770 0.000636134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000747941 -0.000102756 0.000360975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000934641 0.001443697 0.000614386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000636123 0.000105927 -0.000498383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000195811 0.000223943 0.001286653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001379297 0.000316187 -0.001096526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000926630 -0.001079965 0.000560737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000874939 -0.000659780 0.001293585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000556065 0.000914840 0.000052763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001080179 -0.000373169 -0.000912195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000347149 0.000678537 -0.001133478</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.011268476</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.002917906</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/gaussian/gaussian16/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.95531927866</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.95532143844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002159775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.95532134983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000088604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.95532149781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000147981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.95532149900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.95532149940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.95532149913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.95532149925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.95532149936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</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">-1706.95532150</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.700535302120e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.016626328617e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.672660703458e+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">NGot=  4246732800 LenX=  4245326051 LenY=  4244636321</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/gaussian/gaussian16/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT408766.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-10-24T17:17:02.000</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="52">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">Cl O O O N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="52">0.111694 0.254051 -0.215103 0.031422 -0.294504 0.350999 0.091247 0.759132 -0.602840 -0.560774 -0.547465 -0.235646 -0.659239 -0.152125 -0.576152 -0.837310 1.262194 0.815992 0.609490 -0.805753 -0.624091 -0.511902 -0.354568 -0.178786 -0.692561 1.956569 -0.439849 -0.736485 -0.262729 -0.465255 0.183462 0.154232 0.146586 0.148818 0.152702 0.149915 0.143918 0.150552 0.147813 0.154188 0.253860 0.166489 0.158464 0.170829 0.153908 0.155696 0.153116 0.163229 0.146014 0.160924 0.150936 0.144695</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="110">-101.56368 -19.19810 -19.17843 -19.14078 -14.34311 -10.32940 -10.29942 -10.25675 -10.24906 -10.24787 -10.24080 -10.21532 -10.20800 -10.20621 -10.19741 -10.19727 -10.19601 -10.19505 -10.19498 -10.19355 -10.19274 -10.19181 -10.18882 -10.18696 -10.18652 -10.18489 -10.18471 -10.18141 -10.16227 -10.16103 -9.47837 -7.24281 -7.23330 -7.23291 -1.13841 -1.09701 -1.05396 -0.94262 -0.90649 -0.88931 -0.86890 -0.86498 -0.83353 -0.81591 -0.77940 -0.77274 -0.76875 -0.76287 -0.75913 -0.73945 -0.70996 -0.68971 -0.65628 -0.64119 -0.63584 -0.62531 -0.61947 -0.60921 -0.60388 -0.58456 -0.57123 -0.54987 -0.53456 -0.52910 -0.51689 -0.50431 -0.50210 -0.49787 -0.48706 -0.48535 -0.48079 -0.47401 -0.46613 -0.45552 -0.45510 -0.44930 -0.44527 -0.44013 -0.43049 -0.42189 -0.41935 -0.41242 -0.41088 -0.40454 -0.40160 -0.40000 -0.39362 -0.38966 -0.38594 -0.38378 -0.37779 -0.37451 -0.37225 -0.36852 -0.36548 -0.35986 -0.35667 -0.34578 -0.34446 -0.34132 -0.33669 -0.33327 -0.32684 -0.30643 -0.28093 -0.27820 -0.27158 -0.26862 -0.25749 -0.24025</array>
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="52">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">Cl O O O N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="52">0.136294 0.258986 -0.214264 0.036285 -0.284244 0.403258 0.118508 0.864077 -0.608744 -0.563506 -0.614939 -0.322809 -0.640384 -0.064406 -0.628300 -0.888324 1.213288 0.813454 0.874808 -0.799241 -0.824236 -0.567710 -0.343003 -0.277000 -0.616454 1.656925 -0.317474 -0.669761 -0.257562 -0.436464 0.180248 0.158113 0.149484 0.149568 0.154262 0.151715 0.145487 0.151571 0.152480 0.162330 0.258566 0.166721 0.161633 0.171822 0.155290 0.157534 0.154057 0.167948 0.148868 0.164452 0.153444 0.147348</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.47701617e-01 1.32869088e+00 -2.85395358e-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">0.6296 3.3772 -0.7254</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5111</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-200.0461 -192.0297 -175.6359</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-21.8609 -4.9594 -8.3034</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.8088 -2.7925 13.6013 -21.8609 -4.9594 -8.3034</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">73.3440 66.3825 34.9528 64.7504 82.2355 -57.4436 23.1354 -10.3911 -53.2504 -13.6683</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7954.9105 -5550.6749 -2900.0342 -586.4104 -6.8578 -284.6483 26.2604 -57.9830 -113.7010 -2420.3045 -1627.8545 -1356.7950 99.0100 25.0108 -40.6505</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;1;5;2;3;4;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52/rA:52nCl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5689,3.0376,2.4032;-2.4665,-.8612,-.3561;-1.2983,-.6043,-2.2744;2.7862,-1.9929,.5194;-4.1654,-3.5904,.5378;-2.1019,1.3659,-1.1075;-3.5006,1.7501,-.5601;-.9461,1.7974,-.2085;-3.5937,3.2674,-.3585;-4.6061,1.257,-1.5033;-1.916,-.1228,-1.3563;.0025,2.7105,-.6762;-.8029,1.285,1.0866;-2.0593,-2.2565,-.2592;1.0727,3.1102,.1219;.2659,1.6642,1.8938;-.8795,-2.3417,.687;1.1956,2.5733,1.3985;.3966,-2.2014,.1396;-1.0548,-2.4152,2.0698;1.4967,-2.1087,.99;-3.2424,-2.9962,.1893;.059,-2.3476,2.9051;1.3347,-2.186,2.3725;3.0309,-1.3003,-.6603;2.4626,-.0505,-.903;3.9266,-1.8711,-1.5595;2.793,.6273,-2.074;4.2567,-1.178,-2.7243;3.6892,.0692,-2.9875;-1.9686,1.8386,-2.0836;-3.6264,1.2608,.4104;-2.8454,3.6291,.3501;-3.4449,3.7949,-1.3068;-4.5812,3.5371,.0242;-5.5895,1.5316,-1.1135;-4.5872,.1706,-1.6212;-4.4995,1.7106,-2.4943;-.0881,3.1172,-1.6769;-1.5174,.569,1.4704;-1.7892,-2.6174,-1.2538;1.8054,3.8144,-.2502;.3795,1.2476,2.886;.528,-2.1351,-.9322;-2.0463,-2.5162,2.4944;-.0685,-2.4048,3.9793;2.207,-2.114,3.0103;1.7716,.3793,-.1904;4.3519,-2.8428,-1.3399;2.3502,1.5976,-2.2649;4.9539,-1.6188,-3.4275;3.9434,.6027,-3.8957;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Optimization Esfenvalerate CONF8 water</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "opt-b3lyp-pople.chk"</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 14 15 15 16 16 17 17 19 19 20 20 21 23 23 24 25 25 26 26 27 27 28 28 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">18 11 14 11 21 25 22 7 8 11 31 9 10 32 12 13 33 34 35 36 37 38 15 39 16 40 17 22 41 18 42 18 43 19 20 21 44 23 45 24 24 46 47 26 27 28 48 29 49 30 50 30 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.7638 1.3597 1.4567 1.2068 1.3776 1.3897 1.1518 1.5504 1.5265 1.5207 1.0927 1.5335 1.5345 1.0942 1.3973 1.4001 1.0922 1.0952 1.0929 1.0929 1.093 1.0951 1.3935 1.084 1.3919 1.0819 1.5148 1.4656 1.092 1.3904 1.0822 1.3914 1.0821 1.3957 1.3958 1.3935 1.0819 1.3938 1.0833 1.3941 1.3918 1.0833 1.083 1.3942 1.3916 1.3928 1.0817 1.395 1.0832 1.3961 1.0835 1.3953 1.0839 1.0836</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">11 21 7 7 7 8 8 11 6 6 6 9 9 10 6 6 12 7 7 7 33 33 34 7 7 7 36 36 37 2 2 3 8 8 15 8 8 16 2 2 2 17 17 22 12 12 18 13 13 18 14 14 19 1 1 15 17 17 21 17 17 23 4 4 19 20 20 24 21 21 23 4 4 26 25 25 28 25 25 29 26 26 30 27 27 30 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">14 25 8 11 31 11 31 31 9 10 32 10 32 32 12 13 13 33 34 35 34 35 35 36 37 38 37 38 38 3 6 6 15 39 39 16 40 40 17 22 41 22 41 41 18 42 42 18 43 43 19 20 20 15 16 16 21 44 44 23 45 45 19 24 24 24 46 46 23 47 47 26 27 27 28 48 48 29 49 49 30 50 50 30 51 51 29 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">117.1262 119.78 113.8983 114.2463 108.5586 106.2884 108.1449 105.2129 110.2644 110.6903 107.8199 110.7959 108.5984 108.582 120.1045 121.2508 118.642 111.8047 110.7626 110.181 108.0111 108.0635 107.8845 110.3834 111.9156 110.6718 107.687 107.8355 108.2012 123.3782 111.2121 125.285 121.1346 119.8342 119.0311 121.015 120.1782 118.7973 108.2463 106.1493 108.9711 114.1541 110.9637 108.1537 118.8818 120.6425 120.4686 118.9879 120.4947 120.5118 117.483 121.6032 120.5759 119.3517 119.3108 121.3327 119.2864 120.3832 120.3044 119.3915 120.5378 120.0689 122.421 116.8829 120.645 120.5838 119.8465 119.5621 119.4957 119.128 121.3757 121.5149 117.2205 121.1703 119.0682 120.1327 120.7984 119.2116 119.3177 121.4707 120.5235 119.142 120.3334 120.3551 119.4637 120.1802 119.6678 120.1486 120.1835</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A90 A91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.6347</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.4241</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="126">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="126">14 14 11 11 11 25 25 21 21 8 8 8 11 11 11 31 31 31 7 7 11 11 31 31 7 7 8 8 31 31 6 6 6 10 10 10 32 32 32 6 6 6 9 9 9 32 32 32 6 6 13 13 6 6 12 12 8 8 39 39 8 8 40 40 2 2 22 22 41 41 12 12 42 42 13 13 43 43 14 14 20 20 14 14 19 19 17 17 44 44 17 17 45 45 4 4 19 19 20 20 46 46 4 4 27 27 4 4 26 26 25 25 48 48 25 25 49 49 26 26 50 50 27 27 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="126">2 2 2 2 2 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="126">11 11 14 14 14 21 21 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="126">3 6 17 22 41 19 24 26 27 9 10 32 9 10 32 9 10 32 12 13 12 13 12 13 2 3 2 3 2 3 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 15 39 15 39 16 40 16 40 18 42 18 42 18 43 18 43 19 20 19 20 19 20 1 16 1 16 1 15 1 15 21 44 21 44 23 45 23 45 4 24 4 24 24 46 24 46 23 47 23 47 21 47 21 47 28 48 28 48 29 49 29 49 30 50 30 50 30 51 30 51 29 52 29 52 28 52 28 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="126">12.524 -163.6053 92.1662 -144.8761 -28.6101 33.3321 -149.2557 46.812 -136.6797 58.2368 -178.8071 -60.174 -179.3502 -56.394 62.2391 -62.2988 60.6574 179.2905 -117.5258 63.0897 115.7885 -63.596 3.2413 -176.1431 -41.2603 142.6995 85.2159 -90.8243 -160.2216 23.7382 -59.9958 60.5236 179.8153 177.1098 -62.3707 56.9209 57.9368 178.4562 -62.2522 -179.9234 60.1529 -60.6207 -57.2761 -177.1998 62.0266 61.9068 -58.0168 -178.7905 -179.4282 0.4271 -0.0278 179.8275 178.8725 0.007 -0.5207 -179.3863 0.6861 179.7151 -179.1703 -0.1413 0.3944 -178.7489 179.2753 0.132 -89.2356 84.1246 152.8071 -33.8328 30.2944 -156.3455 178.3808 -0.8205 -0.6499 -179.8512 -178.9134 0.2882 0.2298 179.4314 172.1759 -5.9733 -1.256 -179.4052 -173.1654 6.3547 -0.0082 179.5119 178.8168 1.4997 -3.0325 179.6504 1.0542 -179.9491 -178.4682 0.5285 -177.935 2.3516 -0.474 179.8126 -0.8166 178.8902 -179.8161 -0.1093 176.943 -3.3604 0.572 -179.7314 -176.6435 3.3425 -0.1223 179.8636 -0.5352 179.8556 179.7702 0.1611 -0.3698 179.9988 179.6446 0.0132 0.0544 -179.8814 179.6588 -0.277 0.4039 -179.6604 -179.9674 -0.0316</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="126">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 1 out of a maximum of 2</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="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="150">0.00142 0.00228 0.00315 0.00417 0.00518 0.00644 0.00835 0.01326 0.01516 0.01626 0.01708 0.01732 0.01744 0.01757 0.01768 0.01840 0.01884 0.02008 0.02090 0.02214 0.02257 0.02268 0.02310 0.02375 0.02558 0.02568 0.02592 0.02633 0.02737 0.02898 0.02912 0.02957 0.02969 0.02998 0.03162 0.03434 0.03808 0.04239 0.04401 0.04491 0.04540 0.04585 0.04673 0.04918 0.05123 0.05662 0.05869 0.06550 0.07318 0.07624 0.09263 0.10452 0.10708 0.10860 0.11119 0.11275 0.11482 0.11569 0.11642 0.11830 0.11933 0.12046 0.12081 0.12195 0.12328 0.12420 0.12564 0.12756 0.13476 0.13883 0.14286 0.15126 0.15380 0.16605 0.17329 0.17694 0.17801 0.18114 0.18192 0.18248 0.18431 0.18926 0.18998 0.19303 0.19368 0.19543 0.19748 0.19883 0.21521 0.22032 0.22152 0.22724 0.24100 0.25016 0.26568 0.27075 0.27861 0.28368 0.28537 0.29358 0.29794 0.30643 0.30825 0.31176 0.32486 0.32837 0.32853 0.32986 0.33186 0.33248 0.33294 0.33480 0.33578 0.34061 0.34211 0.35365 0.35524 0.35661 0.35671 0.35775 0.35846 0.35940 0.36002 0.36061 0.36135 0.36200 0.36224 0.36401 0.36467 0.38883 0.39958 0.41106 0.41334 0.42008 0.42589 0.43188 0.43447 0.46116 0.46215 0.46341 0.46417 0.46465 0.46777 0.49597 0.50486 0.50762 0.54416 0.84608 1.23783 1.25492</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 75.33 degrees.</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">0.00052267 0.00000009</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000004 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="271">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="271">3.33302 2.56939 2.75278 2.28055 2.60324 2.62622 2.17650 2.92975 2.88475 2.87378 2.06488 2.89783 2.89980 2.06767 2.64053 2.64584 2.06395 2.06971 2.06536 2.06531 2.06540 2.06938 2.63342 2.04839 2.63033 2.04444 2.86251 2.76960 2.06358 2.62755 2.04512 2.62944 2.04487 2.63742 2.63764 2.63341 2.04453 2.63388 2.04722 2.63456 2.63021 2.04718 2.04649 2.63459 2.62975 2.63204 2.04407 2.63613 2.04697 2.63816 2.04755 2.63672 2.04832 2.04772 2.04424 2.09056 1.98790 1.99397 1.89471 1.85508 1.88748 1.83631 1.92448 1.93191 1.88181 1.93375 1.89540 1.89511 2.09622 2.11623 2.07069 1.95136 1.93317 1.92302 1.88515 1.88606 1.88294 1.92655 1.95330 1.93159 1.87949 1.88208 1.88847 2.15336 1.94102 2.18664 2.11420 2.09150 2.07748 2.11211 2.09750 2.07340 1.88925 1.85265 1.90190 1.99236 1.93668 1.88764 2.07488 2.10561 2.10257 2.07673 2.10303 2.10333 2.05046 2.12238 2.10445 2.08308 2.08237 2.11766 2.08194 2.10108 2.09971 2.08378 2.10378 2.09560 2.13665 2.03999 2.10565 2.10458 2.09172 2.08675 2.08559 2.07918 2.11840 2.12084 2.04588 2.11482 2.07813 2.09671 2.10833 2.08064 2.08249 2.12006 2.10353 2.07942 2.10021 2.10059 2.08503 2.09754 2.08860 2.09699 2.09760 3.15267 3.14899 0.21859 -2.85545 1.60860 -2.52856 -0.49934 0.58176 -2.60500 0.81702 -2.38551 1.01642 -3.12077 -1.05023 -3.13025 -0.98426 1.08628 -1.08732 1.05867 3.12921 -2.05121 1.10112 2.02089 -1.10996 0.05657 -3.07428 -0.72013 2.49058 1.48730 -1.58518 -2.79639 0.41431 -1.04712 1.05634 3.13837 3.09115 -1.08857 0.99346 1.01119 3.11465 -1.08651 -3.14026 1.04987 -1.05803 -0.99966 -3.09272 1.08257 1.08048 -1.01258 -3.12048 -3.13161 0.00745 -0.00048 3.13858 3.12191 0.00012 -0.00909 -3.13088 0.01197 3.13662 -3.12711 -0.00247 0.00688 -3.11976 3.12894 0.00230 -1.55745 1.46825 2.66699 -0.59049 0.52874 -2.72874 3.11333 -0.01432 -0.01134 -3.13900 -3.12263 0.00503 0.00401 3.13167 3.00504 -0.10425 -0.02192 -3.13121 -3.02231 0.11091 -0.00014 3.13307 3.12094 0.02617 -0.05293 3.13549 0.01840 -3.14070 -3.11486 0.00922 -3.10555 0.04104 -0.00827 3.13832 -0.01425 3.12222 -3.13838 -0.00191 3.08824 -0.05865 0.00998 -3.13690 -3.08301 0.05834 -0.00214 3.13921 -0.00934 3.13907 3.13758 0.00281 -0.00645 3.14157 3.13539 0.00023 0.00095 -3.13952 3.13564 -0.00483 0.00705 -3.13566 -3.14102 -0.00055</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="271">3.33294 2.56945 2.75297 2.28051 2.60328 2.62624 2.17649 2.92990 2.88463 2.87368 2.06488 2.89778 2.89972 2.06767 2.64056 2.64582 2.06396 2.06971 2.06537 2.06532 2.06541 2.06939 2.63342 2.04839 2.63035 2.04443 2.86240 2.76959 2.06358 2.62753 2.04512 2.62943 2.04487 2.63742 2.63766 2.63339 2.04454 2.63386 2.04722 2.63452 2.63024 2.04718 2.04649 2.63457 2.62973 2.63204 2.04406 2.63613 2.04697 2.63816 2.04755 2.63671 2.04832 2.04772 2.04424 2.09050 1.98783 1.99382 1.89461 1.85535 1.88750 1.83636 1.92444 1.93193 1.88174 1.93375 1.89543 1.89518 2.09613 2.11636 2.07065 1.95143 1.93320 1.92305 1.88511 1.88600 1.88292 1.92657 1.95337 1.93162 1.87944 1.88204 1.88842 2.15335 1.94098 2.18669 2.11424 2.09149 2.07745 2.11211 2.09753 2.07337 1.88919 1.85254 1.90187 1.99246 1.93681 1.88762 2.07487 2.10554 2.10265 2.07677 2.10297 2.10335 2.05051 2.12236 2.10442 2.08311 2.08237 2.11762 2.08195 2.10107 2.09972 2.08379 2.10379 2.09557 2.13663 2.03999 2.10567 2.10458 2.09173 2.08675 2.08558 2.07926 2.11833 2.12084 2.04589 2.11482 2.07813 2.09676 2.10828 2.08064 2.08253 2.12001 2.10354 2.07941 2.10021 2.10059 2.08502 2.09755 2.08859 2.09699 2.09761 3.15268 3.14910 0.21884 -2.85528 1.60892 -2.52825 -0.49912 0.58178 -2.60495 0.81703 -2.38551 1.01649 -3.12072 -1.05014 -3.13000 -0.98403 1.08656 -1.08716 1.05881 3.12939 -2.05104 1.10129 2.02110 -1.10975 0.05659 -3.07426 -0.72062 2.49001 1.48682 -1.58574 -2.79672 0.41391 -1.04701 1.05647 3.13851 3.09126 -1.08845 0.99359 1.01121 3.11468 -1.08646 -3.13999 1.05013 -1.05778 -0.99942 -3.09249 1.08279 1.08078 -1.01228 -3.12019 -3.13153 0.00746 -0.00040 3.13859 3.12185 0.00001 -0.00915 -3.13099 0.01194 3.13654 -3.12707 -0.00247 0.00688 -3.11971 3.12898 0.00239 -1.55717 1.46854 2.66741 -0.59006 0.52901 -2.72846 3.11331 -0.01436 -0.01132 -3.13899 -3.12259 0.00509 0.00400 3.13168 3.00501 -0.10443 -0.02196 -3.13140 -3.02228 0.11098 -0.00010 3.13316 3.12096 0.02616 -0.05276 3.13563 0.01840 -3.14069 -3.11490 0.00920 -3.10552 0.04108 -0.00821 3.13839 -0.01430 3.12216 -3.13845 -0.00199 3.08821 -0.05868 0.00996 -3.13693 -3.08300 0.05835 -0.00213 3.13922 -0.00932 3.13910 3.13761 0.00284 -0.00644 3.14158 3.13540 0.00023 0.00094 -3.13952 3.13562 -0.00484 0.00704 -3.13569 -3.14103 -0.00056</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">0.000078 0.000013 0.001878 0.000523</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 YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.588942e-08</scalar>
                     </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">6-311+G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</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>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">830</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">800</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">800</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1273</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">830</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">110</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">110</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3086.1813478490</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0693887511</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">UFF</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C25H22ClNO3</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.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1695013 0.1322538 0.1087723</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">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 800 RedAO= T EigKep= 1.23D-06 NBF= 800</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 795 1.00D-06 EigRej= 7.87D-07 NBFU= 795</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= 5 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= 820 820 820 820 820 MxSgAt= 52 MxSgA2= 52.</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="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.95532149968</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1706.95532150</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.700535301478e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.016626328459e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.672660702515e+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">NGot=  4246732800 LenX=  4245326051 LenY=  4244636321</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778)</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="8">16043 words used for storage of precomputed grid.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Two-electron integrals replicated using symmetry.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 4246732800 using IRadAn= 1.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 384.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">IRaf= 780000000 NMat= 156 IRICut= 390 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 7.54D-14 1.00D-09 XBig12= 3.61D+02 5.19D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 7.54D-14 1.00D-09 XBig12= 8.10D+01 1.33D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 7.54D-14 1.00D-09 XBig12= 1.56D+00 7.15D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 7.54D-14 1.00D-09 XBig12= 8.45D-03 7.31D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 4 Test12= 7.54D-14 1.00D-09 XBig12= 2.40D-05 4.35D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">143 vectors produced by pass 5 Test12= 7.54D-14 1.00D-09 XBig12= 4.56D-08 1.67D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">59 vectors produced by pass 6 Test12= 7.54D-14 1.00D-09 XBig12= 7.69D-11 5.79D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 7.54D-14 1.00D-09 XBig12= 1.06D-13 1.98D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 985 with 159 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 428.08 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">463.549 36.081 373.348 -7.686 -32.461 447.334</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">511.558 36.288 413.399 -16.420 -41.382 520.817</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/gaussian/gaussian16/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT278276S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-10-24T20:33:01.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="110">-101.56368 -19.19810 -19.17843 -19.14078 -14.34311 -10.32940 -10.29942 -10.25675 -10.24906 -10.24787 -10.24080 -10.21532 -10.20800 -10.20621 -10.19741 -10.19727 -10.19601 -10.19505 -10.19498 -10.19355 -10.19274 -10.19181 -10.18882 -10.18696 -10.18652 -10.18489 -10.18471 -10.18141 -10.16227 -10.16103 -9.47837 -7.24281 -7.23330 -7.23291 -1.13841 -1.09701 -1.05396 -0.94262 -0.90649 -0.88931 -0.86890 -0.86498 -0.83353 -0.81591 -0.77940 -0.77274 -0.76875 -0.76287 -0.75913 -0.73945 -0.70996 -0.68971 -0.65628 -0.64119 -0.63584 -0.62531 -0.61947 -0.60921 -0.60388 -0.58456 -0.57123 -0.54987 -0.53456 -0.52910 -0.51689 -0.50431 -0.50210 -0.49787 -0.48706 -0.48535 -0.48079 -0.47401 -0.46613 -0.45552 -0.45510 -0.44930 -0.44527 -0.44013 -0.43049 -0.42189 -0.41935 -0.41242 -0.41088 -0.40454 -0.40160 -0.40000 -0.39362 -0.38966 -0.38594 -0.38378 -0.37779 -0.37451 -0.37225 -0.36852 -0.36548 -0.35986 -0.35667 -0.34578 -0.34446 -0.34132 -0.33669 -0.33327 -0.32684 -0.30643 -0.28093 -0.27820 -0.27158 -0.26862 -0.25749 -0.24025</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="685">-0.05535 -0.04299 -0.03765 -0.03414 -0.02435 -0.01462 -0.01411 -0.00556 -0.00293 0.00254 0.00386 0.00619 0.00949 0.01144 0.02169 0.02469 0.02696 0.02888 0.03415 0.03957 0.04173 0.04539 0.04697 0.05003 0.05419 0.05664 0.05873 0.06328 0.06713 0.07181 0.07301 0.07475 0.07815 0.08145 0.08360 0.08648 0.08824 0.09294 0.09502 0.10188 0.10496 0.10584 0.10629 0.11020 0.11323 0.11342 0.11546 0.11754 0.12042 0.12307 0.12446 0.12648 0.13086 0.13427 0.13490 0.13765 0.13938 0.14120 0.14387 0.14530 0.14754 0.15243 0.15368 0.15552 0.16159 0.16251 0.16343 0.16531 0.16758 0.17277 0.17586 0.17672 0.17778 0.18035 0.18530 0.18546 0.18672 0.18891 0.19263 0.19531 0.19872 0.19940 0.20010 0.20217 0.20472 0.20515 0.20719 0.20855 0.20971 0.21284 0.21625 0.21819 0.22042 0.22365 0.22407 0.22687 0.22730 0.22871 0.23033 0.23171 0.23608 0.23812 0.23888 0.24154 0.24414 0.24608 0.24670 0.25062 0.25238 0.25356 0.25479 0.25596 0.25817 0.26066 0.26261 0.26488 0.26695 0.26907 0.27303 0.27484 0.27813 0.27893 0.28231 0.28380 0.28690 0.28800 0.28817 0.29112 0.29398 0.29504 0.29922 0.29993 0.30343 0.30636 0.31148 0.31506 0.31536 0.31760 0.32133 0.32249 0.32632 0.33095 0.33216 0.33470 0.33881 0.33907 0.34266 0.34689 0.34814 0.35326 0.35585 0.35745 0.36243 0.36590 0.37083 0.37728 0.37754 0.38716 0.39356 0.39597 0.39881 0.40550 0.40692 0.41027 0.41398 0.42273 0.42916 0.43396 0.43531 0.44443 0.45125 0.45269 0.45674 0.46738 0.47566 0.48432 0.48750 0.49217 0.49434 0.50291 0.51529 0.51979 0.52307 0.53083 0.53694 0.54075 0.54358 0.54762 0.54835 0.55498 0.55727 0.56117 0.56256 0.56787 0.57302 0.57853 0.58226 0.58482 0.58997 0.59637 0.59957 0.60268 0.60615 0.61293 0.61579 0.62674 0.63048 0.63384 0.63875 0.64094 0.64521 0.65171 0.65443 0.65552 0.65895 0.66244 0.66737 0.66833 0.67321 0.68070 0.68396 0.68698 0.69159 0.69405 0.69986 0.70075 0.70488 0.70707 0.70975 0.71174 0.71617 0.71847 0.72074 0.72369 0.72522 0.72682 0.73022 0.73638 0.74035 0.74095 0.74750 0.75066 0.75369 0.75711 0.75944 0.76117 0.76467 0.76923 0.77339 0.77700 0.78297 0.78840 0.79517 0.79857 0.80210 0.80880 0.81079 0.81882 0.82327 0.82960 0.83280 0.83417 0.83917 0.84082 0.84193 0.84679 0.85324 0.85987 0.86498 0.87624 0.87955 0.88384 0.88761 0.89250 0.89776 0.90080 0.90536 0.91326 0.92238 0.92522 0.93129 0.93217 0.93587 0.94283 0.95061 0.95477 0.96108 0.96892 0.97100 0.97549 0.98694 0.98983 0.99628 0.99695 1.00121 1.00842 1.01332 1.02518 1.02850 1.03496 1.04003 1.04422 1.04724 1.05770 1.06118 1.06848 1.07134 1.07920 1.08287 1.08887 1.09577 1.09807 1.10107 1.11598 1.12261 1.12378 1.12569 1.13773 1.13969 1.15517 1.16365 1.17741 1.18606 1.19905 1.20433 1.21599 1.21750 1.22900 1.23574 1.24218 1.25496 1.26809 1.27961 1.28410 1.29479 1.29922 1.31269 1.31336 1.33189 1.33592 1.34260 1.34537 1.35169 1.37154 1.38794 1.39008 1.40143 1.41444 1.42300 1.43129 1.45165 1.46430 1.46668 1.47515 1.48111 1.49807 1.49958 1.51268 1.51715 1.52014 1.52177 1.52977 1.53339 1.54070 1.54228 1.54620 1.55279 1.55899 1.56378 1.56756 1.57150 1.57245 1.58235 1.58535 1.58826 1.59118 1.59583 1.60084 1.60162 1.61372 1.61634 1.61985 1.62715 1.63672 1.64315 1.64729 1.65765 1.65992 1.66594 1.67100 1.67850 1.68415 1.69356 1.70004 1.70422 1.70956 1.71512 1.72497 1.72981 1.74179 1.74448 1.74655 1.75622 1.76008 1.76936 1.77556 1.78302 1.78961 1.79454 1.80787 1.81515 1.82132 1.82257 1.83349 1.83649 1.84207 1.85229 1.86069 1.87265 1.87509 1.88676 1.89724 1.91363 1.91662 1.91792 1.92095 1.92646 1.93090 1.93436 1.94140 1.94482 1.95768 1.95836 1.96412 1.96909 1.97717 1.98386 1.98878 1.99591 1.99990 2.01166 2.01778 2.01831 2.02568 2.02857 2.03567 2.04700 2.05032 2.05793 2.06068 2.06987 2.07949 2.08582 2.08982 2.09252 2.09983 2.10763 2.11031 2.11937 2.14309 2.14892 2.15179 2.17127 2.18075 2.18274 2.20097 2.22350 2.22997 2.24473 2.26444 2.26564 2.27237 2.27945 2.29200 2.30151 2.33266 2.33324 2.33606 2.34929 2.35193 2.36876 2.38685 2.40266 2.40756 2.41187 2.42040 2.42507 2.43641 2.45421 2.46598 2.47681 2.47948 2.50064 2.50433 2.50917 2.51187 2.51790 2.54401 2.55043 2.57238 2.57265 2.58088 2.58982 2.60181 2.61014 2.62404 2.63260 2.64557 2.64839 2.65730 2.66611 2.68176 2.68718 2.69250 2.70382 2.71169 2.71544 2.72124 2.72965 2.73607 2.73848 2.74421 2.75458 2.76232 2.76539 2.76685 2.77083 2.77866 2.78991 2.79400 2.80018 2.80414 2.81015 2.81789 2.82148 2.82760 2.83023 2.84350 2.84820 2.85404 2.85800 2.86668 2.87279 2.87815 2.88205 2.88823 2.89418 2.90317 2.90626 2.92270 2.92981 2.93008 2.94006 2.95000 2.95488 2.95940 2.96363 2.97411 2.98144 2.99561 2.99912 3.01068 3.01242 3.02759 3.03663 3.06319 3.07417 3.08614 3.09427 3.09972 3.11512 3.13289 3.14984 3.15198 3.15717 3.16604 3.17580 3.17932 3.19262 3.19602 3.21666 3.22411 3.23282 3.25169 3.25783 3.27822 3.32481 3.35083 3.36506 3.36896 3.38403 3.39440 3.40738 3.41169 3.45610 3.47029 3.51148 3.52738 3.53534 3.54795 3.55792 3.59694 3.62153 3.62726 3.64796 3.68654 3.70156 3.71520 3.73087 3.73956 3.79081 3.80977 3.82259 3.84107 3.84906 3.88974 3.97583 3.98992 3.99819 4.00488 4.02632 4.02895 4.03337 4.09060 4.10376 4.11081 4.14187 4.15067 4.16637 4.16859 4.17602 4.18480 4.21344 4.24779 4.28896 4.29978 4.33410 4.38995 4.60897 4.83582 4.83873 4.84646 5.14998 5.15945 5.17336 5.25317 5.41988 5.44545 5.63476 5.88557 5.90846 9.80628 23.60980 23.61365 23.63833 23.77910 23.82889 23.85463 23.91438 23.93436 23.93763 23.95365 23.96860 23.98386 23.98712 23.99593 24.00070 24.05604 24.06716 24.07279 24.08365 24.09158 24.09576 24.17126 24.17531 24.19037 24.33819 25.95174 26.18564 26.76280 35.86671 49.92794 49.98490 50.03170 215.80406</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="52">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">Cl O O O N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="52">0.136294 0.258986 -0.214264 0.036285 -0.284244 0.403258 0.118508 0.864077 -0.608744 -0.563506 -0.614939 -0.322808 -0.640384 -0.064406 -0.628300 -0.888324 1.213288 0.813454 0.874808 -0.799241 -0.824236 -0.567711 -0.343003 -0.277000 -0.616454 1.656925 -0.317474 -0.669761 -0.257562 -0.436464 0.180248 0.158113 0.149484 0.149568 0.154262 0.151715 0.145487 0.151571 0.152480 0.162330 0.258567 0.166721 0.161633 0.171822 0.155290 0.157534 0.154057 0.167948 0.148868 0.164452 0.153444 0.147348</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl O O O N C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.136294 0.258986 -0.214264 0.036285 -0.284244 0.583507 0.276620 0.864077 -0.155430 -0.114733 -0.614939 -0.170329 -0.478054 0.194161 -0.461579 -0.726691 1.213288 0.813454 1.046630 -0.643951 -0.824236 -0.567711 -0.185469 -0.122943 -0.616454 1.824873 -0.168606 -0.505309 -0.104119 -0.289116</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.47701341e-01 1.32869057e+00 -2.85394844e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.63548653e+02 3.60814004e+01 3.73347623e+02 -7.68593552e+00 -3.24612230e+01 4.47333858e+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">-1.1117 -0.0020 -0.0020 -0.0012 2.7621 5.2588 18.2098 22.5288 26.6217</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="150">18.1913 22.5043 26.6177 37.7271 48.6495 52.5170 63.4735 72.1665 74.8573 82.8548 87.2210 104.6249 122.6307 142.6242 156.4170 188.1554 194.9355 226.9889 231.9196 247.7144 255.2983 266.2323 295.5003 308.4968 321.9659 337.0141 343.1836 358.9418 383.7783 406.2862 421.0534 422.7328 424.0203 435.8588 447.1794 473.7233 496.3871 498.1549 529.9782 559.1688 581.1892 594.0129 628.7738 639.9772 650.1627 656.1265 672.6725 702.0017 706.0945 711.8988 734.4264 761.0354 772.1662 787.7136 812.5261 838.1579 841.0499 841.8984 844.8348 853.8631 883.0954 897.5832 912.6287 921.2787 926.9872 935.1898 948.5780 963.2434 969.2181 976.9493 986.9610 988.7353 995.2071 998.6258 1006.7969 1014.2324 1015.9134 1029.3762 1040.3952 1043.8245 1096.7500 1100.0502 1111.6108 1122.9059 1133.0186 1155.6129 1171.6839 1182.1391 1190.9365 1192.0412 1195.6026 1200.7004 1207.7801 1216.2539 1219.6035 1260.7793 1274.1073 1297.1459 1307.4476 1320.8605 1324.5342 1330.5479 1348.8870 1351.9646 1354.0970 1357.1386 1358.6795 1385.7866 1404.2464 1422.1691 1441.1679 1473.5635 1481.0142 1484.3711 1489.2786 1495.8091 1507.3915 1513.8893 1518.5056 1521.7511 1609.6307 1622.3627 1625.4596 1626.6226 1637.3557 1639.3655 1761.6878 2360.7948 3016.5238 3020.2703 3041.0623 3070.1981 3079.5216 3084.7433 3086.7853 3092.8166 3097.7213 3169.7505 3176.4434 3178.0749 3180.3288 3189.7472 3190.0566 3196.5105 3196.7729 3200.7743 3202.3025 3202.6544 3209.8099 3215.7646</array>
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               <property>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.940</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.784</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.424</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.888</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.785</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.421</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.883</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.786</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.418</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.878</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.796</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.392</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.840</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">35</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.806</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.367</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.804</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">36</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.831</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.308</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.727</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">37</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.852</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.258</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.667</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">38</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.854</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.254</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.663</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">39</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.885</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.184</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.587</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">40</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.915</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.120</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.525</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">41</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.938</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.072</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.483</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">42</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.952</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.045</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.460</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.434846e+28</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">27.638336</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">63.639620</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.733572e+12</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">11.865443</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">27.321191</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.337268e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.527975</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.636389</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.175759e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">7.244918</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.682041</scalar>
                     </list>
                  </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">0.6296 3.3772 -0.7254</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5111</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-200.0460 -192.0297 -175.6359</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-21.8609 -4.9595 -8.3034</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.8088 -2.7925 13.6013 -21.8609 -4.9595 -8.3034</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">73.3439 66.3824 34.9528 64.7504 82.2354 -57.4435 23.1354 -10.3911 -53.2503 -13.6683</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7954.9099 -5550.6747 -2900.0342 -586.4100 -6.8579 -284.6481 26.2603 -57.9830 -113.7010 -2420.3042 -1627.8545 -1356.7949 99.0099 25.0107 -40.6505</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="685">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="110">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1706.9553215</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.761E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.181E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.4095619</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.4367175</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ETot">-1706.518604</scalar>
                  <scalar dataType="xsd:string" dictRef="x:HTot">-1706.5176598</scalar>
                  <scalar dataType="xsd:string" dictRef="x:GTot">-1706.6058472</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.9772807,-3.1858868,10.1631675,-16.3323211,-3.5885496,-6.3842187</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C25H22Cl1N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2150314 1.3310656 -0.3004175</array>
                  <array dataType="xsd:double"
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               <formula convention="iupac:inchi" inline="InChI=1/25C.Cl.N.3O.22H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;1;5;2;3;4;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52/rA:52nCl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.429,3.1548,2.4241;-2.4432,-.9252,-.3661;-1.2483,-.6622,-2.2671;2.8229,-1.8936,.6184;-4.0799,-3.689,.5375;-2.1284,1.3006,-1.1435;-3.5471,1.6523,-.6266;-1.0017,1.7776,-.2307;-3.6868,3.169,-.4489;-4.621,1.1145,-1.5818;-1.8959,-.1855,-1.3671;-.0711,2.7108,-.695;-.8674,1.288,1.0741;-1.9984,-2.3068,-.2416;.9727,3.1522,.116;.1754,1.7089,1.8944;-.834,-2.3447,.7264;1.0878,2.6371,1.4023;.4474,-2.1758,.1996;-1.032,-2.4037,2.1068;1.5289,-2.0396,1.0678;-3.168,-3.0736,.1967;.0641,-2.2924,2.9605;1.3442,-2.1019,2.4483;3.0691,-1.211,-.5668;2.47,.0184,-.8378;3.9966,-1.7686,-1.4416;2.8021,.6887,-2.0126;4.3279,-1.0829,-2.6104;3.7301,.1437,-2.9018;-1.9909,1.763,-2.1239;-3.6765,1.1733,.3486;-2.962,3.562,.2674;-3.5359,3.6871,-1.402;-4.6883,3.4157,-.0877;-5.6187,1.3663,-1.2135;-4.5691,.0275,-1.6834;-4.5094,1.5569,-2.5773;-.1551,3.1006,-1.7029;-1.5682,.5573,1.4556;-1.7003,-2.6738,-1.2259;1.6918,3.8718,-.2534;.2828,1.3099,2.8944;.5961,-2.1209,-.8706;-2.0278,-2.527,2.5153;-.081,-2.338,4.0331;2.2024,-1.996,3.1002;1.7543,.4383,-.1439;4.4453,-2.7245,-1.2003;2.3355,1.6432,-2.2255;5.05,-1.5134,-3.2947;3.9855,.6714,-3.8132;</scalar>
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                  <scalar dataType="xsd:string">Gaussian 16</scalar>
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                  <scalar dataType="xsd:string">24-Oct-2024</scalar>
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                  <scalar dataType="xsd:string">Gaussian 16</scalar>
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                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
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                  <scalar dataType="xsd:string">EM64L-G16RevC.01</scalar>
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                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">B3LYP</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
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                  <scalar dataType="xsd:string">EmpiricalDispersion=gd3</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(pcm,Solvent=Water)</scalar>
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                  <scalar dataType="xsd:string">geom=check</scalar>
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               </property>
               <formula convention="iupac:inchi" inline="InChI=1/25C.Cl.N.3O.22H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;1;5;2;3;4;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52/rA:52nCl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5689,3.0376,2.4032;-2.4665,-.8612,-.3561;-1.2983,-.6043,-2.2744;2.7862,-1.9929,.5194;-4.1654,-3.5904,.5378;-2.1019,1.3659,-1.1075;-3.5006,1.7501,-.5601;-.9461,1.7974,-.2085;-3.5937,3.2674,-.3585;-4.6061,1.257,-1.5033;-1.916,-.1228,-1.3563;.0025,2.7105,-.6762;-.8029,1.285,1.0866;-2.0593,-2.2565,-.2592;1.0727,3.1102,.1219;.2659,1.6642,1.8938;-.8795,-2.3417,.687;1.1956,2.5733,1.3985;.3966,-2.2014,.1396;-1.0548,-2.4152,2.0698;1.4967,-2.1087,.99;-3.2424,-2.9962,.1893;.059,-2.3476,2.9051;1.3347,-2.186,2.3725;3.0309,-1.3003,-.6603;2.4626,-.0505,-.903;3.9266,-1.8711,-1.5595;2.793,.6273,-2.074;4.2567,-1.178,-2.7243;3.6892,.0692,-2.9875;-1.9686,1.8386,-2.0836;-3.6264,1.2608,.4104;-2.8454,3.6291,.3501;-3.4449,3.7949,-1.3068;-4.5812,3.5371,.0242;-5.5895,1.5316,-1.1135;-4.5872,.1706,-1.6212;-4.4995,1.7106,-2.4943;-.0881,3.1172,-1.6769;-1.5174,.569,1.4704;-1.7892,-2.6174,-1.2538;1.8054,3.8144,-.2502;.3795,1.2476,2.886;.528,-2.1351,-.9322;-2.0463,-2.5162,2.4944;-.0685,-2.4048,3.9793;2.207,-2.114,3.0103;1.7716,.3793,-.1904;4.3519,-2.8428,-1.3399;2.3502,1.5976,-2.2649;4.9539,-1.6188,-3.4275;3.9434,.6027,-3.8957;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=opt-b3lyp-pople.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(pcm,Solvent=Water)</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=2201,72=1,74=-5,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,6=200,9=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">Wavefunction Esfenvalerate CONF8 water</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                  </list>
               </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">6-311+G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</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>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">830</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">800</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">800</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1273</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">830</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">110</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">110</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3086.1813478490</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0693887511</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">UFF</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C25H22ClNO3</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.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1695013 0.1322538 0.1087723</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">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 800 RedAO= T EigKep= 1.23D-06 NBF= 800</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 795 1.00D-06 EigRej= 7.87D-07 NBFU= 795</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= 5 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= 820 820 820 820 820 MxSgAt= 52 MxSgA2= 52.</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">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.19773950219</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.48127914225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.283539640057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.86022402206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.378944879817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.40803809407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.452185927995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.91229275253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.504254658460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.95477919590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042486443373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.95529285052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000513654618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.95531646451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023613988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.95532084035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004375845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.95532148838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000648030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.95532149641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.95532149932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.95532149953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.95532149929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.95532149972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.95532149948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000245</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">-1706.95532150</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.700535302055e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.016626328450e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.672660701850e+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">NGot=  4246732800 LenX=  4245326051 LenY=  4244636321</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT21019.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-10-24T20:47:46.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="52">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">Cl O O O N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="52">0.136294 0.258986 -0.214264 0.036285 -0.284244 0.403258 0.118508 0.864077 -0.608744 -0.563506 -0.614939 -0.322809 -0.640384 -0.064406 -0.628300 -0.888324 1.213288 0.813454 0.874808 -0.799241 -0.824236 -0.567710 -0.343003 -0.277000 -0.616454 1.656925 -0.317474 -0.669761 -0.257562 -0.436464 0.180248 0.158113 0.149484 0.149568 0.154262 0.151715 0.145487 0.151571 0.152480 0.162330 0.258566 0.166721 0.161633 0.171822 0.155290 0.157534 0.154057 0.167948 0.148868 0.164452 0.153444 0.147348</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.6296 3.3772 -0.7254</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5111</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-200.0460 -192.0297 -175.6359</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-21.8609 -4.9595 -8.3034</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.8088 -2.7925 13.6013 -21.8609 -4.9595 -8.3034</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">73.3440 66.3825 34.9528 64.7504 82.2354 -57.4436 23.1354 -10.3911 -53.2504 -13.6683</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7954.9102 -5550.6748 -2900.0342 -586.4103 -6.8579 -284.6482 26.2604 -57.9830 -113.7010 -2420.3044 -1627.8545 -1356.7950 99.0100 25.0107 -40.6505</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="110">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-DEPAZ16</scalar>
                           <formula concise="C 25.0 H 22.0 Cl 1.0 N 1.0 O 3.0" formalCharge="0">
                              <atomArray count="25.0 22.0 1.0 1.0 3.0" elementType="C H Cl N O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">APULGAR</scalar>
                           <scalar dataType="xsd:date">2024-10-24T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Wavefunction Esfenvalerate CONF8 water</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=EM64L-G16RevC.01</scalar>
                           <scalar dataType="xsd:string">State=1-A</scalar>
                           <scalar dataType="xsd:string">HF=-1706.9553215</scalar>
                           <scalar dataType="xsd:string">RMSD=3.365e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=0.2150315,1.3310658,-0.3004179</scalar>
                           <scalar dataType="xsd:string">Quadrupole=-6.9772833,-3.1858872,10.1631704,-16.332327,-3.5885505,-6.3842157</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C25H22Cl1N1O3)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="Cl" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.4289751444</scalar>
                           <scalar dataType="xsd:string">3.1547747994</scalar>
                           <scalar dataType="xsd:string">2.4241341131</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.443195113</scalar>
                           <scalar dataType="xsd:string">-0.9252175376</scalar>
                           <scalar dataType="xsd:string">-0.3661077075</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.2482926003</scalar>
                           <scalar dataType="xsd:string">-0.662155092</scalar>
                           <scalar dataType="xsd:string">-2.2670504475</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.8228689561</scalar>
                           <scalar dataType="xsd:string">-1.8935821014</scalar>
                           <scalar dataType="xsd:string">0.6184233123</scalar>
                        </list>
                        <list type="molecule">
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                  </atom>
                  <atom elementType="C"
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                  </atom>
                  <atom elementType="C"
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                  </atom>
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                  </atom>
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                  </atom>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.088098"
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                  </atom>
                  <atom elementType="H"
                        id="a40"
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.789245"
                        y3="-2.617391"
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a42"
                        x3="1.805391"
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                        z3="-0.250183">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a43"
                        x3="0.379457"
                        y3="1.247634"
                        z3="2.886011">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a44"
                        x3="0.527989"
                        y3="-2.135091"
                        z3="-0.932238">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.046329"
                        y3="-2.516192"
                        z3="2.494419">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.068461"
                        y3="-2.404753"
                        z3="3.979333">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a47"
                        x3="2.206997"
                        y3="-2.114028"
                        z3="3.010313">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a48"
                        x3="1.771589"
                        y3="0.379334"
                        z3="-0.190405">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a49"
                        x3="4.351898"
                        y3="-2.842762"
                        z3="-1.3399">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a50"
                        x3="2.350179"
                        y3="1.597556"
                        z3="-2.264927">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a51"
                        x3="4.953909"
                        y3="-1.618752"
                        z3="-3.427477">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a52"
                        x3="3.943424"
                        y3="0.602721"
                        z3="-3.895739">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C25H22ClNO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">397.7253999999997</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/25C.Cl.N.3O.22H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;1;5;2;3;4;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52/rA:52nCl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5689,3.0376,2.4032;-2.4665,-.8612,-.3561;-1.2983,-.6043,-2.2744;2.7862,-1.9929,.5194;-4.1654,-3.5904,.5378;-2.1019,1.3659,-1.1075;-3.5006,1.7501,-.5601;-.9461,1.7974,-.2085;-3.5937,3.2674,-.3585;-4.6061,1.257,-1.5033;-1.916,-.1228,-1.3563;.0025,2.7105,-.6762;-.8029,1.285,1.0866;-2.0593,-2.2565,-.2592;1.0727,3.1102,.1219;.2659,1.6642,1.8938;-.8795,-2.3417,.687;1.1956,2.5733,1.3985;.3966,-2.2014,.1396;-1.0548,-2.4152,2.0698;1.4967,-2.1087,.99;-3.2424,-2.9962,.1893;.059,-2.3476,2.9051;1.3347,-2.186,2.3725;3.0309,-1.3003,-.6603;2.4626,-.0505,-.903;3.9266,-1.8711,-1.5595;2.793,.6273,-2.074;4.2567,-1.178,-2.7243;3.6892,.0692,-2.9875;-1.9686,1.8386,-2.0836;-3.6264,1.2608,.4104;-2.8454,3.6291,.3501;-3.4449,3.7949,-1.3068;-4.5812,3.5371,.0242;-5.5895,1.5316,-1.1135;-4.5872,.1706,-1.6212;-4.4995,1.7106,-2.4943;-.0881,3.1172,-1.6769;-1.5174,.569,1.4704;-1.7892,-2.6174,-1.2538;1.8054,3.8144,-.2502;.3795,1.2476,2.886;.528,-2.1351,-.9322;-2.0463,-2.5162,2.4944;-.0685,-2.4048,3.9793;2.207,-2.114,3.0103;1.7716,.3793,-.1904;4.3519,-2.8428,-1.3399;2.3502,1.5976,-2.2649;4.9539,-1.6188,-3.4275;3.9434,.6027,-3.8957;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=opt-b3lyp-pople.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(pcm,Solvent=Water)</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=2201,72=1,74=-5,124=31/1,2,3,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=1,10=2,108=10/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">9/41=10,42=1,48=1,70=2/14</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=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">Electronic spectrum Esfenvalerate CONF8 water</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                  </list>
               </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">6-311+G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</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>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">830</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">800</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">800</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1273</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">830</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">110</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">110</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3086.1813478490</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0693887511</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">UFF</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C25H22ClNO3</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.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1695013 0.1322538 0.1087723</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">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 800 RedAO= T EigKep= 1.23D-06 NBF= 800</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 795 1.00D-06 EigRej= 7.87D-07 NBFU= 795</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= 5 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= 820 820 820 820 820 MxSgAt= 52 MxSgA2= 52.</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">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.19773950216</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.48127914229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.283539640132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.86022402243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.378944880138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.40803809401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.452185928417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.91229275246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.504254658447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.95477919581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042486443347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.95529285051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000513654704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.95531646441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023613898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.95532084047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004376061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.95532148829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000647823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.95532149634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.95532149916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.95532149970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.95532149924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.95532149937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.95532149952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000147</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">-1706.95532150</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.700535302055e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.016626328450e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.672660701850e+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">NGot=  4246732800 LenX=  4245326051 LenY=  4244636321</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l914">
                  <module cmlx:templateRef="l914_excitations">
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">1</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.3919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">282.30</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">110</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.68448</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_tote">
                           <scalar dataType="xsd:double" dictRef="g:tddft_totale">-1706.79392304</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">2</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.7675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">260.06</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">110</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.68679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">3</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.8891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">253.59</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.63625</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.14850</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">110</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.13496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">4</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.9200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">252.00</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.13618</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">110</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.66112</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">110</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">5</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.9545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">250.25</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.1501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11931</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">110</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10181</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">110</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.65705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">6</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.0644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">244.81</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">105</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11677</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">106</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.22158</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">106</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.25852</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.19939</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.13744</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.51775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">7</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.0858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">243.78</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">105</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11739</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">107</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.12365</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">108</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.20648</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">108</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.16255</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">108</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.13276</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">110</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.15586</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">110</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.54744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">8</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.1884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">238.97</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">107</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.30308</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">107</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11999</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">108</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.52049</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">110</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.26168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">9</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.2376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">236.72</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">104</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.10532</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">104</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11817</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">106</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.13447</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">108</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.12260</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.59834</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.10252</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">10</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.3149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">233.28</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">105</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10980</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">107</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.55574</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">108</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.36412</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">109</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10156</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT113635S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-10-24T22:07:21.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="110">-101.56368 -19.19810 -19.17843 -19.14078 -14.34311 -10.32940 -10.29942 -10.25675 -10.24906 -10.24787 -10.24080 -10.21532 -10.20800 -10.20621 -10.19741 -10.19727 -10.19601 -10.19505 -10.19498 -10.19355 -10.19274 -10.19181 -10.18882 -10.18696 -10.18652 -10.18489 -10.18471 -10.18141 -10.16227 -10.16103 -9.47837 -7.24281 -7.23330 -7.23291 -1.13841 -1.09701 -1.05396 -0.94262 -0.90649 -0.88931 -0.86890 -0.86498 -0.83353 -0.81591 -0.77940 -0.77274 -0.76875 -0.76287 -0.75913 -0.73945 -0.70996 -0.68971 -0.65628 -0.64119 -0.63584 -0.62531 -0.61947 -0.60921 -0.60388 -0.58456 -0.57123 -0.54987 -0.53456 -0.52910 -0.51689 -0.50431 -0.50210 -0.49787 -0.48706 -0.48535 -0.48079 -0.47401 -0.46613 -0.45552 -0.45510 -0.44930 -0.44527 -0.44013 -0.43049 -0.42189 -0.41935 -0.41242 -0.41088 -0.40454 -0.40160 -0.40000 -0.39362 -0.38966 -0.38594 -0.38378 -0.37779 -0.37451 -0.37225 -0.36852 -0.36548 -0.35986 -0.35667 -0.34578 -0.34446 -0.34132 -0.33669 -0.33327 -0.32684 -0.30643 -0.28093 -0.27820 -0.27158 -0.26862 -0.25749 -0.24025</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="685">-0.05535 -0.04299 -0.03765 -0.03414 -0.02435 -0.01462 -0.01411 -0.00556 -0.00293 0.00254 0.00386 0.00619 0.00949 0.01144 0.02169 0.02469 0.02696 0.02888 0.03415 0.03957 0.04173 0.04539 0.04697 0.05003 0.05419 0.05664 0.05873 0.06328 0.06713 0.07181 0.07301 0.07475 0.07815 0.08145 0.08360 0.08648 0.08824 0.09294 0.09502 0.10188 0.10496 0.10584 0.10629 0.11020 0.11323 0.11342 0.11546 0.11754 0.12042 0.12307 0.12446 0.12648 0.13086 0.13427 0.13490 0.13765 0.13938 0.14120 0.14387 0.14530 0.14754 0.15243 0.15368 0.15552 0.16159 0.16251 0.16343 0.16531 0.16758 0.17277 0.17586 0.17672 0.17778 0.18035 0.18530 0.18546 0.18672 0.18891 0.19263 0.19531 0.19872 0.19940 0.20010 0.20217 0.20472 0.20515 0.20719 0.20855 0.20971 0.21284 0.21625 0.21819 0.22042 0.22365 0.22407 0.22687 0.22730 0.22871 0.23033 0.23171 0.23608 0.23812 0.23888 0.24154 0.24414 0.24608 0.24670 0.25062 0.25238 0.25356 0.25479 0.25596 0.25817 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3.84107 3.84906 3.88974 3.97583 3.98992 3.99819 4.00488 4.02632 4.02895 4.03337 4.09060 4.10376 4.11081 4.14187 4.15067 4.16637 4.16859 4.17602 4.18480 4.21344 4.24779 4.28896 4.29978 4.33410 4.38995 4.60897 4.83582 4.83873 4.84646 5.14998 5.15945 5.17336 5.25317 5.41988 5.44545 5.63476 5.88557 5.90846 9.80628 23.60980 23.61365 23.63833 23.77910 23.82889 23.85463 23.91438 23.93436 23.93763 23.95365 23.96860 23.98386 23.98712 23.99593 24.00071 24.05604 24.06716 24.07279 24.08365 24.09158 24.09576 24.17126 24.17531 24.19037 24.33819 25.95174 26.18564 26.76280 35.86671 49.92794 49.98490 50.03170 215.80406</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="52">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">Cl O O O N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="52">0.136294 0.258986 -0.214264 0.036285 -0.284244 0.403258 0.118508 0.864077 -0.608744 -0.563506 -0.614939 -0.322809 -0.640384 -0.064406 -0.628300 -0.888324 1.213288 0.813454 0.874808 -0.799241 -0.824236 -0.567710 -0.343003 -0.277000 -0.616454 1.656925 -0.317474 -0.669761 -0.257562 -0.436464 0.180248 0.158113 0.149484 0.149568 0.154262 0.151715 0.145487 0.151571 0.152480 0.162330 0.258566 0.166721 0.161633 0.171822 0.155290 0.157534 0.154057 0.167948 0.148868 0.164452 0.153444 0.147348</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.6296 3.3772 -0.7254</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5111</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-200.0460 -192.0297 -175.6359</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-21.8609 -4.9595 -8.3034</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.8088 -2.7925 13.6013 -21.8609 -4.9595 -8.3034</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">73.3440 66.3825 34.9528 64.7504 82.2354 -57.4436 23.1354 -10.3911 -53.2504 -13.6683</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7954.9102 -5550.6748 -2900.0342 -586.4103 -6.8579 -284.6482 26.2604 -57.9830 -113.7010 -2420.3044 -1627.8545 -1356.7950 99.0100 25.0107 -40.6505</array>
                  </list>
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               <property dictRef="cc:virtualorbs">
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                           <scalar dataType="xsd:string">2.2024092894</scalar>
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                           <scalar dataType="xsd:string">4.4453042791</scalar>
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                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.3354865895</scalar>
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                           <scalar dataType="xsd:string">5.0499506626</scalar>
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               </module>
            </module>
         </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 16</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Oct-2024</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C25H22ClNO3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
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               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">SP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#P</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">B3LYP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">6-311+G(3df,2p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">EmpiricalDispersion=gd3</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(pcm,Solvent=Water)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">geom=check</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
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               <atomArray>
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                  </atom>
                  <atom elementType="C"
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                        id="a8"
                        x3="-0.946112"
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                        x3="1.334735"
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                        x3="3.030921"
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               <bondArray/>
               <formula concise="C25H22ClNO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">397.7253999999997</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/25C.Cl.N.3O.22H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;1;5;2;3;4;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52/rA:52nCl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5689,3.0376,2.4032;-2.4665,-.8612,-.3561;-1.2983,-.6043,-2.2744;2.7862,-1.9929,.5194;-4.1654,-3.5904,.5378;-2.1019,1.3659,-1.1075;-3.5006,1.7501,-.5601;-.9461,1.7974,-.2085;-3.5937,3.2674,-.3585;-4.6061,1.257,-1.5033;-1.916,-.1228,-1.3563;.0025,2.7105,-.6762;-.8029,1.285,1.0866;-2.0593,-2.2565,-.2592;1.0727,3.1102,.1219;.2659,1.6642,1.8938;-.8795,-2.3417,.687;1.1956,2.5733,1.3985;.3966,-2.2014,.1396;-1.0548,-2.4152,2.0698;1.4967,-2.1087,.99;-3.2424,-2.9962,.1893;.059,-2.3476,2.9051;1.3347,-2.186,2.3725;3.0309,-1.3003,-.6603;2.4626,-.0505,-.903;3.9266,-1.8711,-1.5595;2.793,.6273,-2.074;4.2567,-1.178,-2.7243;3.6892,.0692,-2.9875;-1.9686,1.8386,-2.0836;-3.6264,1.2608,.4104;-2.8454,3.6291,.3501;-3.4449,3.7949,-1.3068;-4.5812,3.5371,.0242;-5.5895,1.5316,-1.1135;-4.5872,.1706,-1.6212;-4.4995,1.7106,-2.4943;-.0881,3.1172,-1.6769;-1.5174,.569,1.4704;-1.7892,-2.6174,-1.2538;1.8054,3.8144,-.2502;.3795,1.2476,2.886;.528,-2.1351,-.9322;-2.0463,-2.5162,2.4944;-.0685,-2.4048,3.9793;2.207,-2.114,3.0103;1.7716,.3793,-.1904;4.3519,-2.8428,-1.3399;2.3502,1.5976,-2.2649;4.9539,-1.6188,-3.4275;3.9434,.6027,-3.8957;</scalar>
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                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=2201,72=1,74=-5,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=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">Single Point Esfenvalerate CONF8 water</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                  </list>
               </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">6-311+G(3df,2p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</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>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1556</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1376</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1376</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1999</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1556</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">110</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">110</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3086.1813478490</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0693887511</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">UFF</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C25H22ClNO3</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.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1695013 0.1322538 0.1087723</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">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 1376 RedAO= T EigKep= 1.00D-06 NBF= 1376</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1368 1.00D-06 EigRej= 8.98D-07 NBFU= 1368</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= 5 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= 1516 1516 1516 1516 1516 MxSgAt= 52 MxSgA2= 52.</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">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.26478736220</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.55770932713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.292921964921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.94926557131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.391556244185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.60636761583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.342897955482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1707.01852180924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.412154193410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1707.04615617918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027634369944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1707.04669539722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000539218034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1707.04671273205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017334831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1707.04671442233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001690280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1707.04671496533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000543005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1707.04671498355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1707.04671498682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1707.04671498703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1707.04671498707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1707.04671498717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000101</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">-1707.04671499</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.700148520873e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.016638180371e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.673074608747e+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">NGot=  4246732800 LenX=  4241839111 LenY=  4239416419</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT123234.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-10-24T23:33:28.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="110">-101.56173 -19.19706 -19.17777 -19.13860 -14.34061 -10.32585 -10.29681 -10.25436 -10.24682 -10.24574 -10.23882 -10.21320 -10.20623 -10.20460 -10.19545 -10.19529 -10.19376 -10.19321 -10.19321 -10.19173 -10.19065 -10.18975 -10.18787 -10.18540 -10.18481 -10.18307 -10.18276 -10.17974 -10.16117 -10.15991 -9.47660 -7.24032 -7.23190 -7.23151 -1.13417 -1.09363 -1.04985 -0.93846 -0.90365 -0.88670 -0.86668 -0.86274 -0.83130 -0.81384 -0.77707 -0.77077 -0.76716 -0.76101 -0.75693 -0.73735 -0.70823 -0.68917 -0.65397 -0.63914 -0.63391 -0.62348 -0.61732 -0.60730 -0.60224 -0.58338 -0.56925 -0.54794 -0.53281 -0.52739 -0.51533 -0.50251 -0.50037 -0.49600 -0.48528 -0.48367 -0.47923 -0.47244 -0.46459 -0.45412 -0.45400 -0.44767 -0.44362 -0.43871 -0.42918 -0.42096 -0.41835 -0.41124 -0.40996 -0.40374 -0.40048 -0.39887 -0.39223 -0.38891 -0.38462 -0.38273 -0.37668 -0.37322 -0.37084 -0.36719 -0.36411 -0.35904 -0.35579 -0.34526 -0.34359 -0.34067 -0.33628 -0.33225 -0.32601 -0.30531 -0.28027 -0.27762 -0.27093 -0.26809 -0.25676 -0.23958</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="1258">-0.05473 -0.04267 -0.03781 -0.03384 -0.02431 -0.01394 -0.01379 -0.00575 -0.00300 0.00144 0.00410 0.00553 0.00808 0.01024 0.02063 0.02324 0.02534 0.02730 0.03267 0.03800 0.04019 0.04385 0.04578 0.04827 0.05258 0.05558 0.05737 0.06149 0.06569 0.07037 0.07126 0.07366 0.07661 0.08002 0.08191 0.08444 0.08699 0.09142 0.09369 0.10004 0.10267 0.10407 0.10473 0.10873 0.11160 0.11172 0.11315 0.11615 0.11834 0.12057 0.12274 0.12424 0.12913 0.13101 0.13195 0.13552 0.13689 0.13800 0.14155 0.14241 0.14547 0.14946 0.15099 0.15285 0.15845 0.15897 0.16029 0.16293 0.16396 0.16929 0.17192 0.17271 0.17585 0.17735 0.18077 0.18172 0.18255 0.18352 0.18568 0.18870 0.19245 0.19383 0.19442 0.19606 0.19911 0.20061 0.20124 0.20381 0.20456 0.20712 0.20960 0.21100 0.21277 0.21552 0.21782 0.21860 0.22185 0.22284 0.22426 0.22608 0.22892 0.23062 0.23245 0.23549 0.23717 0.23833 0.24164 0.24356 0.24575 0.24747 0.24822 0.24998 0.25294 0.25455 0.25661 0.25744 0.25850 0.26052 0.26275 0.26431 0.26833 0.27093 0.27237 0.27394 0.27637 0.27872 0.28064 0.28325 0.28400 0.28579 0.28933 0.29098 0.29302 0.29621 0.29707 0.29803 0.30470 0.30817 0.30894 0.30927 0.31437 0.31501 0.32160 0.32231 0.32348 0.32573 0.33047 0.33319 0.33518 0.33784 0.33895 0.34503 0.34717 0.34871 0.35113 0.35390 0.35853 0.35910 0.36294 0.36622 0.36811 0.37450 0.37542 0.38038 0.38222 0.38349 0.38482 0.38862 0.39388 0.39658 0.39972 0.40110 0.40276 0.40621 0.41301 0.41892 0.42150 0.42522 0.43005 0.43164 0.43650 0.43723 0.44233 0.44377 0.44954 0.45239 0.45354 0.45489 0.46018 0.46436 0.46734 0.46752 0.47157 0.47385 0.47805 0.48021 0.48165 0.48377 0.48812 0.48952 0.49299 0.49699 0.49972 0.50324 0.50512 0.51047 0.51341 0.51484 0.51895 0.52204 0.52625 0.53100 0.53267 0.53395 0.53696 0.54018 0.54673 0.54685 0.55018 0.55184 0.55509 0.55603 0.55972 0.56280 0.56460 0.56668 0.56964 0.57026 0.57479 0.57552 0.57861 0.58041 0.58335 0.58396 0.58557 0.58827 0.59125 0.59252 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24.96078 24.96203 24.96574 24.97241 24.98910 25.09329 25.23518 25.35603 25.37579 25.38477 25.39884 25.40102 25.40428 25.78545 25.78992 25.80312 26.22106 27.12294 28.29905 37.01962 50.26115 50.29520 50.52186 216.11762</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="52">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">Cl O O O N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="52">-0.939329 -0.354363 -0.757917 -0.842093 -1.131380 -0.278707 0.039547 1.369430 -0.433982 -0.465700 0.712997 -0.458848 -0.160758 0.510381 -0.906363 -1.094339 0.959095 1.717370 -0.872286 -0.558744 0.471784 0.596043 -0.248024 -0.080416 0.459014 0.243704 -0.354040 -0.133147 -0.132871 -0.623575 0.140965 0.136039 0.161827 0.157798 0.152925 0.152810 0.168232 0.160050 0.159136 0.144479 0.213007 0.150961 0.151761 0.180489 0.164335 0.155021 0.159139 0.414865 0.153630 0.174785 0.148817 0.146442</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.6848 3.3957 -0.6425</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5232</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-199.4605 -191.5186 -175.7256</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-22.2942 -4.5691 -8.0989</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.5589 -2.6170 13.1760 -22.2942 -4.5691 -8.0989</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">74.0300 66.4978 34.6906 65.6197 82.2703 -55.8289 22.0646 -9.8415 -52.0076 -14.1149</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7942.4812 -5534.4841 -2903.5671 -587.2826 0.8882 -287.4266 28.3335 -52.4586 -108.6501 -2418.8887 -1632.0719 -1355.3680 96.3954 27.8609 -41.0804</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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