<?xml version="1.0" encoding="UTF-8"?>
<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:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        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="orca.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">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.4</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="6">1 2 3 4 5 6</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="6">8s4p2d 8s4p2d 4s2p 8s5p2d 7s6p5d 8s5p2d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="6">4s2p2d 4s2p2d 2s2p 4s3p2d 6s5p4d 4s3p2d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="55">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="55">C C C C C N C C C C H H H C N C C H C O C O N N C H H H C H H H C H H H C H H H Sm N O O O N O O O N O O O F F</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="55">1 1 1 1 1 2 1 1 1 1 3 3 3 1 2 1 1 3 1 4 1 4 2 2 1 3 3 3 1 3 3 3 1 3 3 3 1 3 3 3 5 2 4 4 4 2 4 4 4 2 4 4 4 6 6</array>
                  </list>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Sm</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">40</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Sm</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.414032"
                        y3="-0.439542"
                        z3="-4.042222"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.529405"
                        y3="0.919088"
                        z3="-4.300019"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.367992"
                        y3="-0.956258"
                        z3="-2.723788"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.624481"
                        y3="1.788934"
                        z3="-3.191153"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.451149"
                        y3="0.020436"
                        z3="-1.687078"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.582828"
                        y3="1.341484"
                        z3="-1.929903"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.204239"
                        y3="-2.344913"
                        z3="-2.40118"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.090306"
                        y3="-2.749862"
                        z3="-1.090976"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.134302"
                        y3="-1.789795"
                        z3="-0.025734"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.331752"
                        y3="-0.405167"
                        z3="-0.307769"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.50612"
                        y3="1.28224"
                        z3="-5.333331"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.157829"
                        y3="-3.07754"
                        z3="-3.216207"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.047797"
                        y3="-3.810242"
                        z3="-0.846735"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.047675"
                        y3="-2.099714"
                        z3="1.344417"/>
                  <atom elementType="N"
                        id="a15"
                        x3="-0.371518"
                        y3="0.544719"
                        z3="0.647506"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.240975"
                        y3="0.206067"
                        z3="1.934771"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.002773"
                        y3="-1.128921"
                        z3="2.334211"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.189017"
                        y3="-1.412675"
                        z3="3.374666"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.604069"
                        y3="3.298777"
                        z3="-3.264053"/>
                  <atom elementType="O"
                        id="a20"
                        x3="-0.001159"
                        y3="3.892433"
                        z3="-2.322682"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.264457"
                        y3="1.414196"
                        z3="2.844034"/>
                  <atom elementType="O"
                        id="a22"
                        x3="0.052595"
                        y3="2.520836"
                        z3="2.317459"/>
                  <atom elementType="N"
                        id="a23"
                        x3="-1.178102"
                        y3="3.962678"
                        z3="-4.275469"/>
                  <atom elementType="N"
                        id="a24"
                        x3="-0.596222"
                        y3="1.324528"
                        z3="4.140616"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.124532"
                        y3="3.389379"
                        z3="-5.231249"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.655361"
                        y3="3.265625"
                        z3="-6.226116"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.517613"
                        y3="2.42624"
                        z3="-4.872723"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.972998"
                        y3="4.090125"
                        z3="-5.328192"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.006356"
                        y3="5.412249"
                        z3="-4.355161"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.087248"
                        y3="5.708621"
                        z3="-3.827962"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.943611"
                        y3="5.69734"
                        z3="-5.419828"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.875147"
                        y3="5.924122"
                        z3="-3.896858"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-1.248928"
                        y3="0.180282"
                        z3="4.776388"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.761165"
                        y3="-0.448523"
                        z3="4.03252"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.523218"
                        y3="-0.422157"
                        z3="5.356145"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.010799"
                        y3="0.572726"
                        z3="5.472514"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-0.448851"
                        y3="2.507198"
                        z3="4.988312"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.424323"
                        y3="3.019506"
                        z3="5.100873"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.101158"
                        y3="2.179063"
                        z3="5.983772"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.279321"
                        y3="3.200183"
                        z3="4.54157"/>
                  <atom elementType="Sm"
                        id="a41"
                        x3="-0.472155"
                        y3="3.097968"
                        z3="-0.017095"/>
                  <atom elementType="N"
                        id="a42"
                        x3="2.51141"
                        y3="3.262493"
                        z3="0.052518"/>
                  <atom elementType="O"
                        id="a43"
                        x3="3.739873"
                        y3="3.328963"
                        z3="0.100659"/>
                  <atom elementType="O"
                        id="a44"
                        x3="1.768463"
                        y3="4.250665"
                        z3="0.386179"/>
                  <atom elementType="O"
                        id="a45"
                        x3="1.908009"
                        y3="2.202789"
                        z3="-0.333805"/>
                  <atom elementType="N"
                        id="a46"
                        x3="-3.40437"
                        y3="2.695483"
                        z3="-0.554478"/>
                  <atom elementType="O"
                        id="a47"
                        x3="-4.609246"
                        y3="2.556634"
                        z3="-0.772755"/>
                  <atom elementType="O"
                        id="a48"
                        x3="-2.694117"
                        y3="3.531914"
                        z3="-1.214591"/>
                  <atom elementType="O"
                        id="a49"
                        x3="-2.795655"
                        y3="2.013127"
                        z3="0.336412"/>
                  <atom elementType="N"
                        id="a50"
                        x3="-1.6514"
                        y3="5.713261"
                        z3="0.92418"/>
                  <atom elementType="O"
                        id="a51"
                        x3="-2.167743"
                        y3="6.773624"
                        z3="1.286579"/>
                  <atom elementType="O"
                        id="a52"
                        x3="-1.932316"
                        y3="4.601133"
                        z3="1.490756"/>
                  <atom elementType="O"
                        id="a53"
                        x3="-0.810104"
                        y3="5.666073"
                        z3="-0.035438"/>
                  <atom elementType="F"
                        id="a54"
                        x3="0.28634"
                        y3="-3.373711"
                        z3="1.68762"/>
                  <atom elementType="F"
                        id="a55"
                        x3="-0.310956"
                        y3="-1.294531"
                        z3="-5.068821"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a55" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a41" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a14 a54" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a53" order="S"/>
                  <bond atomRefs2="a41 a52" order="S"/>
                  <bond atomRefs2="a41 a48" order="S"/>
                  <bond atomRefs2="a41 a49" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
               </bondArray>
               <formula concise="C18H16F2N7O11Sm">
                  <atomArray count="18 16 2 7 11 1" elementType="C H F N O Sm"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">678.5897064000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C18H16F2N4O2.3NO3.Sm/c1-23(2)17(25)13-7-11(19)9-5-6-10-12(20)8-14(18(26)24(3)4)22-16(10)15(9)21-13;3*2-1(3)4;/h5-8H,1-4H3;;;;/q-4;3*-2;+10/rC18H16F2N7O11Sm/c1-21(2)17-13-7-11(19)9-5-6-10-12(20)8-14-18(22(3)4)32-39(31-17,33-25(28)34-39,35-26(29)36-39,37-27(30)38-39)23(13)15(9)16(10)24(14)39/h5-8H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,29,33,37,7,8,2,17,3,9,1,14,4,16,5,10,19,21,55,54,6,15,23,24,20,22;42,43,44,45;46,47,48,49;50,51,52,53;41/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26);3*(2,3,4);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21-1,22-1,25-1,26-1;3*2.1,3-1,4-1;/rA:55nC3C3C3C3C3NC3C3C3C3HHHC3NC3C3HC3OC3ONNCHHHCHHHCHHHCHHHSmNO1OONO1OONO1OOFF/rB:s1;s1;s2;s3;s4s5;s3;s7;s8;s5s9;s2;s7;s8;s9;s10;s15;s14s16;s17;s4;s19;s16;s21;s19;s21;s23;s25;s25;s25;s23;s29;s29;s29;s24;s33;s33;s33;s24;s37;s37;s37;s6s15s20s22;;s42;s41s42;s41s42;;s46;s41s46;s41s46;;s50;s41s50;s41s50;s14;s1;/rC:-.414,-.4395,-4.0422;-.5294,.9191,-4.3;-.368,-.9563,-2.7238;-.6245,1.7889,-3.1912;-.4511,.0204,-1.6871;-.5828,1.3415,-1.9299;-.2042,-2.3449,-2.4012;-.0903,-2.7499,-1.091;-.1343,-1.7898,-.0257;-.3318,-.4052,-.3078;-.5061,1.2822,-5.3333;-.1578,-3.0775,-3.2162;.0478,-3.8102,-.8467;.0477,-2.0997,1.3444;-.3715,.5447,.6475;-.241,.2061,1.9348;.0028,-1.1289,2.3342;.189,-1.4127,3.3747;-.6041,3.2988,-3.2641;-.0012,3.8924,-2.3227;-.2645,1.4142,2.844;.0526,2.5208,2.3175;-1.1781,3.9627,-4.2755;-.5962,1.3245,4.1406;-2.1245,3.3894,-5.2312;-1.6554,3.2656,-6.2261;-2.5176,2.4262,-4.8727;-2.973,4.0901,-5.3282;-1.0064,5.4122,-4.3552;-.0872,5.7086,-3.828;-.9436,5.6973,-5.4198;-1.8751,5.9241,-3.8969;-1.2489,.1803,4.7764;-1.7612,-.4485,4.0325;-.5232,-.4222,5.3561;-2.0108,.5727,5.4725;-.4489,2.5072,4.9883;-1.4243,3.0195,5.1009;-.1012,2.1791,5.9838;.2793,3.2002,4.5416;-.4722,3.098,-.0171;2.5114,3.2625,.0525;3.7399,3.329,.1007;1.7685,4.2507,.3862;1.908,2.2028,-.3338;-3.4044,2.6955,-.5545;-4.6092,2.5566,-.7728;-2.6941,3.5319,-1.2146;-2.7957,2.0131,.3364;-1.6514,5.7133,.9242;-2.1677,6.7736,1.2866;-1.9323,4.6011,1.4908;-.8101,5.6661,-.0354;.2863,-3.3737,1.6876;-.311,-1.2945,-5.0688;/R:/0/N:25,29,33,37,7,8,2,17,3,9,1,14,4,16,5,10,19,21,55,54,23,24,6,15,42,46,50,43,47,51,20,22,44,45,48,49,52,53,41/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27)(28,29,30)(31,32)(33,34,35,36,37,38)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,28.1,29.1,30.1,39.10</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.219520</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.066725</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.400000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2256</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6_F_Sm_opt_freq_freq</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">290</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">968</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5047.3767231553 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-14 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">UseCheapInts</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CheapIntThresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CheapIntOff</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-03</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-06 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.629e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.435 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.429 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.869 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <array dataType="xsd:string" dictRef="cc:keywords" size="14">def2-SVPD def2/JK def2/J def2-SVPD/C PBE rijcosx rhf hcore XYZFile VeryTightSCF freq cpcm(water) D3 defgrid3</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">freq</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">QuasiRRHO true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">#CutOffFreq 35</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">scf</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">CNVSOSCF TRUE</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">SCFmode Direct</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">SOSCFStart 0.01</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">AutoTRAH true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Maxiter 800</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">UseCheapInts true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">DirectResetFreq 5</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">10000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 9</scalar>
                     </module>
                     <module cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="1">%basis</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">NewGTO La</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">S 2</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 3.0726097 0.49908249</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">2 1.8074175 -1.4940047</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">S 1</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 1.0631868 1.0</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">S 1</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 0.36751856 1.0</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">S 1</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 0.15000000 1.0</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">S 1</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 0.034707994 1.0</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">S 1</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 0.0074193141 1.0</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">P 2</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 3.6285927 0.093502512</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">2 2.1344663 -0.33431269</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">P 1</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 0.68695878 1.0</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">P 1</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 0.32913905 1.0</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">P 1</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 0.15000000 1.0</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">P 1</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 0.060241305 1.0</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">D 2</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 1.4998229 -0.080321192</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">2 0.88224877 0.092893357</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">D 1</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 0.40189112 1.0</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">D 1</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 0.15000000 1.0</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">D 1</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 0.052124881 1.0</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="1">end</array>
                     </module>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="165">0.00 0.00 0.00 0.00 0.00 0.00 18.63 25.00 31.81 33.66 37.62 41.24 46.38 49.47 71.12 73.85 79.59 83.95 84.86 94.52 96.93 103.05 106.18 108.54 111.27 121.79 123.64 133.55 138.93 156.03 163.52 168.01 169.21 177.50 183.19 187.62 188.76 198.63 203.75 204.92 208.97 226.60 237.80 240.22 259.39 275.75 279.25 283.27 304.63 321.26 322.91 335.87 355.20 372.88 418.53 433.06 456.36 460.49 504.78 512.08 535.12 545.15 569.12 585.20 609.56 621.49 643.98 662.13 663.45 702.19 703.80 703.86 709.42 713.30 715.80 732.40 735.01 736.39 739.96 761.36 766.68 798.35 798.50 799.75 831.92 856.89 863.67 871.68 878.26 898.28 901.84 975.52 978.65 996.70 1012.88 1045.27 1047.77 1052.13 1055.25 1056.94 1071.55 1072.72 1102.66 1115.21 1119.90 1123.81 1134.91 1148.07 1162.69 1182.28 1239.07 1242.19 1245.49 1272.10 1278.53 1282.12 1289.77 1341.64 1348.78 1361.20 1371.68 1375.53 1377.21 1381.79 1384.81 1394.02 1395.44 1398.54 1401.38 1411.25 1412.88 1413.85 1415.59 1422.27 1424.04 1452.68 1463.28 1472.99 1474.07 1475.02 1490.99 1504.61 1508.35 1556.27 1597.03 1614.11 1616.04 1618.70 1624.38 2977.33 2977.88 2980.87 2981.66 3060.30 3063.21 3066.79 3067.38 3111.73 3112.11 3120.51 3122.06 3144.57 3156.34 3165.46 3171.85</array>
                     <matrix cols="165"
                             dataType="xsd:double"
                             dictRef="cc:displacement"
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,29,33,37,7,8,2,17,3,9,1,14,4,16,5,10,19,21,55,54,6,15,23,24,20,22;42,43,44,45;46,47,48,49;50,51,52,53;41/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26);3*(2,3,4);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21-1,22-1,25-1,26-1;3*2.1,3-1,4-1;/rA:55nC3C3C3C3C3NC3C3C3C3HHHC3NC3C3HC3OC3ONNCHHHCHHHCHHHCHHHSmNO1OONO1OONO1OOFF/rB:s1;s1;s2;s3;s4s5;s3;s7;s8;s5s9;s2;s7;s8;s9;s10;s15;s14s16;s17;s4;s19;s16;s21;s19;s21;s23;s25;s25;s25;s23;s29;s29;s29;s24;s33;s33;s33;s24;s37;s37;s37;s6s15s20s22;;s42;s41s42;s41s42;;s46;s41s46;s41s46;;s50;s41s50;s41s50;s14;s1;/rC:-.414,-.4395,-4.0422;-.5294,.9191,-4.3;-.368,-.9563,-2.7238;-.6245,1.7889,-3.1912;-.4511,.0204,-1.6871;-.5828,1.3415,-1.9299;-.2042,-2.3449,-2.4012;-.0903,-2.7499,-1.091;-.1343,-1.7898,-.0257;-.3318,-.4052,-.3078;-.5061,1.2822,-5.3333;-.1578,-3.0775,-3.2162;.0478,-3.8102,-.8467;.0477,-2.0997,1.3444;-.3715,.5447,.6475;-.241,.2061,1.9348;.0028,-1.1289,2.3342;.189,-1.4127,3.3747;-.6041,3.2988,-3.2641;-.0012,3.8924,-2.3227;-.2645,1.4142,2.844;.0526,2.5208,2.3175;-1.1781,3.9627,-4.2755;-.5962,1.3245,4.1406;-2.1245,3.3894,-5.2312;-1.6554,3.2656,-6.2261;-2.5176,2.4262,-4.8727;-2.973,4.0901,-5.3282;-1.0064,5.4122,-4.3552;-.0872,5.7086,-3.828;-.9436,5.6973,-5.4198;-1.8751,5.9241,-3.8969;-1.2489,.1803,4.7764;-1.7612,-.4485,4.0325;-.5232,-.4222,5.3561;-2.0108,.5727,5.4725;-.4489,2.5072,4.9883;-1.4243,3.0195,5.1009;-.1012,2.1791,5.9838;.2793,3.2002,4.5416;-.4722,3.098,-.0171;2.5114,3.2625,.0525;3.7399,3.329,.1007;1.7685,4.2507,.3862;1.908,2.2028,-.3338;-3.4044,2.6955,-.5545;-4.6092,2.5566,-.7728;-2.6941,3.5319,-1.2146;-2.7957,2.0131,.3364;-1.6514,5.7133,.9242;-2.1677,6.7736,1.2866;-1.9323,4.6011,1.4908;-.8101,5.6661,-.0354;.2863,-3.3737,1.6876;-.311,-1.2945,-5.0688;/R:/0/N:25,29,33,37,7,8,2,17,3,9,1,14,4,16,5,10,19,21,55,54,23,24,6,15,42,46,50,43,47,51,20,22,44,45,48,49,52,53,41/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27)(28,29,30)(31,32)(33,34,35,36,37,38)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,28.1,29.1,30.1,39.10</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">80.4000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="6">C N H O Sm F</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="6"
                            units="nonsi:angstrom">2.0400 1.8600 1.3200 1.8240 2.4000 1.7640</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2891</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3852.7261</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1828.6014</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-2137.13017251</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">5047.37672316</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-7184.50689566</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-12992.60764539</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">5808.10074973</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.08943265</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4230.33436707</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2093.20419456</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.02098504</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">145.000233537662</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">145.000233537662</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">290.000467075324</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-259.166537797706</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-9.951063045975</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-269.117600843681</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="968">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967</array>
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                            dictRef="cc:energy"
                            size="968"
                            units="nonsi:electronvolt">-661.9780 -661.9509 -511.6170 -511.5905 -511.5900 -511.5832 -511.5789 -511.5495 -511.4838 -511.4742 -511.4681 -510.9473 -510.9032 -388.1156 -388.0788 -387.9983 -382.9984 -382.9758 -382.3799 -382.2825 -273.0389 -272.9979 -272.9597 -272.9271 -271.8985 -271.8734 -271.7431 -271.7042 -271.0754 -271.0610 -270.7726 -270.7535 -270.5896 -270.5772 -270.5702 -270.5550 -270.3936 -270.3838 -44.5266 -31.5377 -31.5026 -31.4195 -31.3647 -31.3311 -26.6794 -26.5787 -26.4417 -26.3081 -26.2535 -25.6720 -25.6428 -25.5570 -25.0325 -24.3841 -24.1651 -23.9560 -23.6326 -23.5981 -23.3872 -21.9150 -20.8859 -20.8141 -19.8283 -19.4540 -18.2661 -18.2439 -18.0430 -18.0188 -17.2687 -17.0878 -16.7362 -16.0194 -15.2793 -15.1722 -15.0463 -14.9415 -14.7875 -14.5386 -14.2836 -13.9180 -13.8520 -13.6917 -13.5940 -13.5707 -13.4494 -13.4377 -13.3500 -13.2143 -13.1815 -12.9819 -12.9786 -12.8897 -12.8492 -12.6604 -12.5308 -12.3971 -12.3530 -12.2218 -12.1894 -12.0348 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5.3750 5.4663 5.5190 5.6015 5.6516 5.7350 5.8658 5.8867 5.9309 6.0213 6.0540 6.1070 6.1790 6.2492 6.3055 6.3785 6.4283 6.4751 6.5399 6.5779 6.5919 6.6207 6.6617 6.6748 6.8111 6.9993 7.0109 7.1331 7.1763 7.1872 7.2473 7.3106 7.3674 7.4444 7.5328 7.5983 7.6297 7.7277 7.7702 7.9010 7.9062 7.9663 8.0694 8.0867 8.1789 8.2488 8.2802 8.3366 8.3560 8.4336 8.4730 8.5036 8.5459 8.6622 8.7108 8.7702 8.7942 8.8054 8.8693 8.9696 9.0003 9.0141 9.1021 9.1250 9.1645 9.2239 9.3195 9.3495 9.3780 9.4790 9.5266 9.6024 9.6519 9.7136 9.7228 9.8040 9.8394 9.9042 9.9500 10.0622 10.1569 10.2056 10.2185 10.2542 10.3003 10.3884 10.4216 10.4507 10.5432 10.5577 10.6130 10.6638 10.7159 10.8769 10.9075 10.9525 10.9915 11.0481 11.1800 11.2520 11.3029 11.3175 11.3795 11.4394 11.5123 11.5874 11.6227 11.6965 11.7240 11.8670 11.8915 11.9584 11.9970 12.0762 12.1356 12.1590 12.2396 12.3101 12.3487 12.4104 12.4970 12.5432 12.6007 12.6218 12.7053 12.7713 12.8647 12.9222 12.9703 13.0515 13.0551 13.1125 13.1941 13.2761 13.2931 13.3581 13.4692 13.5670 13.5965 13.6758 13.7900 13.8306 13.8769 13.9108 13.9625 14.0092 14.1512 14.2220 14.2455 14.3269 14.3408 14.4905 14.5542 14.5653 14.6745 14.7082 14.7563 14.8599 14.9041 14.9936 15.0259 15.0557 15.1018 15.1879 15.3140 15.3319 15.3781 15.4630 15.5926 15.6093 15.6617 15.7158 15.7578 15.8075 15.8305 15.8957 15.9672 16.0706 16.1023 16.1755 16.1881 16.2766 16.2997 16.4427 16.4951 16.5417 16.5622 16.6172 16.6889 16.7676 16.7954 16.8589 16.9630 17.0141 17.1418 17.1977 17.2551 17.2772 17.4137 17.4993 17.5994 17.6310 17.7551 17.8441 17.9316 17.9847 18.0415 18.0601 18.1419 18.2265 18.2413 18.3326 18.4341 18.4925 18.5113 18.5510 18.6568 18.6917 18.7467 18.8993 19.0066 19.0899 19.1756 19.2028 19.3027 19.3308 19.4854 19.5021 19.7012 19.7121 19.7856 19.9339 19.9861 20.0739 20.1468 20.2825 20.3528 20.4413 20.4848 20.5225 20.5956 20.6713 20.7863 20.9144 20.9521 21.0309 21.1127 21.2287 21.3097 21.3710 21.4685 21.5714 21.7667 21.7977 21.9449 22.0102 22.0265 22.0820 22.2043 22.2481 22.3447 22.4274 22.6253 22.7035 22.7776 22.8962 22.9247 23.0187 23.0715 23.1438 23.1923 23.3070 23.4062 23.4188 23.6153 23.6556 23.6961 23.9681 24.0104 24.0654 24.1969 24.3253 24.4171 24.4552 24.5636 24.6728 24.7432 24.8133 24.8376 24.9667 25.1005 25.1752 25.2391 25.3731 25.4263 25.5217 25.6216 25.7515 25.8952 25.9717 26.0253 26.0721 26.1851 26.2137 26.4923 26.5206 26.5572 26.7020 26.8618 26.9438 27.0328 27.0984 27.2342 27.3553 27.4443 27.5536 27.6197 27.7669 27.9853 28.1217 28.1987 28.2581 28.3907 28.4768 28.5031 28.6510 28.7113 28.7769 28.9187 29.0852 29.1963 29.3568 29.4471 29.6208 29.6331 29.7722 30.0939 30.2728 30.3415 30.4526 30.5024 30.5795 30.7414 30.8435 30.9962 31.1236 31.2468 31.3149 31.4418 31.6077 31.6874 31.7444 31.9094 31.9959 32.0686 32.2810 32.3878 32.5276 32.7072 32.7592 33.0520 33.1590 33.2373 33.3892 33.4722 33.6244 33.8190 33.8653 34.0699 34.1960 34.3886 34.5448 34.6069 34.8270 35.0342 35.1579 35.2517 35.3457 35.6250 35.7412 35.8221 35.9127 36.1559 36.2682 36.3841 36.4496 36.5568 36.8037 36.9070 36.9326 37.0391 37.2784 37.4620 37.5844 37.7551 37.8445 37.8698 38.0141 38.2170 38.2536 38.4830 38.6418 38.8944 39.0094 39.1894 39.3739 39.6143 39.7373 39.8949 39.9871 40.0405 40.2099 40.2474 40.4694 40.6796 40.8427 40.9668 41.1802 41.4506 41.5024 41.5874 41.6844 41.8257 41.8547 42.1259 42.1929 42.2151 42.4033 42.5241 42.8168 42.9012 43.1822 43.3034 43.3845 43.4434 43.6138 43.6965 43.8139 43.9678 44.0567 44.0971 44.2365 44.2940 44.4565 44.6017 44.7780 44.9070 45.0052 45.0961 45.2711 45.3163 45.4569 45.4748 45.6246 45.7476 46.0705 46.2042 46.2194 46.3989 46.5064 46.7416 46.8057 47.0377 47.0869 47.2660 47.4906 47.8200 47.8402 48.0305 48.0562 48.2273 48.4417 48.5664 48.7162 48.7714 48.9753 49.3301 49.5523 49.6706 49.9442 50.0826 50.1800 50.2929 50.5839 50.6957 50.8032 50.9343 50.9474 51.2152 51.3629 51.4745 51.5887 51.7247 51.8101 52.0505 52.1075 52.2298 52.3960 52.4860 52.5612 52.6723 52.7369 52.8158 52.9657 53.0722 53.2708 53.3516 53.4760 53.5963 53.8138 53.9698 54.1134 54.1448 54.2790 54.4398 54.4740 54.5245 54.6937 54.7993 54.8856 54.9476 55.2210 55.3128 55.3988 55.5350 55.5605 55.7275 55.7602 55.9287 56.0310 56.0773 56.2682 56.6786 56.7422 56.8226 56.9485 56.9849 57.2322 57.2563 57.3732 57.5692 57.7859 57.8100 58.0978 58.2180 58.4009 58.5256 58.5734 58.7486 58.9795 59.2501 59.3852 59.4949 59.7073 59.9728 60.0597 60.2915 60.4202 60.6235 60.8724 61.0551 61.1816 61.2833 61.5120 61.5484 61.7577 61.9271 61.9616 62.4431 62.4998 62.5360 62.7114 62.8305 62.9568 63.0553 63.2976 63.4456 63.7713 63.9470 64.3905 64.5644 64.6094 64.7125 64.7825 65.0679 65.1775 65.3231 65.4197 65.7197 65.7967 66.0221 66.1791 66.5381 66.9175 66.9967 67.1705 67.2331 67.3654 67.5272 67.9043 68.0446 68.2828 68.3706 68.6160 69.0680 69.0858 69.3189 69.7831 70.4336 70.8333 71.2584 71.6699 71.8939 72.1670 72.5873 72.7690 73.1245 73.2517 73.4912 73.7749 73.8562 74.0072 74.2184 74.3863 74.5127 74.6030 74.7332 74.9704 75.0511 75.2995 75.3255 75.3911 75.4265 75.5247 75.6749 75.8422 75.9433 76.0563 76.0960 76.2924 76.5822 76.6454 76.7219 76.9170 77.0585 77.2652 77.5677 77.7332 77.8393 78.1724 78.2516 78.5536 78.6706 79.2282 79.3184 79.6527 79.9070 80.1140 80.3642 80.5366 80.6424 80.9499 81.0574 81.1383 81.4475 81.5827 81.7175 81.7619 82.0653 82.3168 82.7877 82.8788 83.2730 83.4076 83.9085 84.3144 84.4515 84.5839 84.6916 84.8817 85.1584 85.4807 85.7585 86.3437 86.6694 86.7587 86.9170 87.2324 87.6129 88.1913 88.6564 88.7396 89.0251 89.8140 89.9542 90.1502 90.1882 90.2876 90.3829 90.4398 90.7317 90.8665 91.6294 91.8838 91.9357 92.3268 92.7742 93.7938 94.4792 95.6818 96.5141 97.6542 100.6639 100.8707 103.0166 103.2911 103.8426 104.7522 105.0964 105.3997 106.3061 106.4938 106.7029 106.9101 107.6382 122.7000 124.2101 129.6612 137.3335 141.4523 199.3794 481.0421 482.6366 482.8853 718.0388</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="55">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="55">C C C C C N C C C C H H H C N C C H C O C O N N C H H H C H H H C H H H C H H H Sm N O O O N O O O N O O O F F</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="55">0.850396 0.015918 -0.332265 -0.221064 -0.375343 -0.167671 -0.501415 -0.494333 -0.425193 -0.082459 0.031681 0.730436 0.785034 0.821163 -0.314691 -0.156675 -0.003811 -0.015944 0.793364 -1.108427 0.801756 -1.139555 -1.433594 -1.341220 0.935806 0.094438 -0.038933 -0.138363 1.051349 -0.112049 -0.067449 0.062960 0.876538 0.023857 0.126671 -0.210490 1.020798 0.039274 -0.031671 -0.133643 4.102965 0.542619 -0.420061 -0.624059 -0.660990 0.526951 -0.436238 -0.581738 -0.588632 0.547306 -0.444684 -0.629597 -0.579439 -0.488072 -0.481510</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="55">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="55">C C C C C N C C C C H H H C N C C H C O C O N N C H H H C H H H C H H H C H H H Sm N O O O N O O O N O O O F F</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="55">0.052874 0.160260 -0.021979 -0.009015 0.006332 -0.045375 0.096923 0.096816 -0.021717 0.002544 0.048745 0.040086 0.040169 0.051814 -0.048586 -0.002221 0.159796 0.040650 -0.048036 -0.309318 -0.016374 -0.315887 -0.199433 -0.201056 0.243447 0.026107 0.006688 0.022644 0.250684 0.003751 0.022123 0.030283 0.241927 0.008488 0.026579 0.021137 0.248769 0.030290 0.023213 0.001983 1.732189 -0.375424 -0.040045 -0.178640 -0.179853 -0.368314 -0.043578 -0.173223 -0.177636 -0.378536 -0.051300 -0.172524 -0.172858 -0.094025 -0.092358</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="55">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="55">C C C C C N C C C C H H H C N C C H C O C O N N C H H H C H H H C H H H C H H H Sm N O O O N O O O N O O O F F</array>
                     <array dataType="xsd:double" dictRef="o:na" size="55">5.1496 5.9841 6.3323 6.2211 6.3753 7.1677 6.5014 6.4943 6.4252 6.0825 0.9683 0.2696 0.2150 5.1788 7.3147 6.1567 6.0038 1.0159 5.2066 9.1084 5.1982 9.1396 8.4336 8.3412 5.0642 0.9056 1.0389 1.1384 4.9487 1.1120 1.0674 0.9370 5.1235 0.9761 0.8733 1.2105 4.9792 0.9607 1.0317 1.1336 6.8970 6.4574 8.4201 8.6241 8.6610 6.4730 8.4362 8.5817 8.5886 6.4527 8.4447 8.6296 8.5794 9.4881 9.4815</array>
                     <array dataType="xsd:double" dictRef="o:za" size="55">6.0000 6.0000 6.0000 6.0000 6.0000 7.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 7.0000 6.0000 6.0000 1.0000 6.0000 8.0000 6.0000 8.0000 7.0000 7.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 11.0000 7.0000 8.0000 8.0000 8.0000 7.0000 8.0000 8.0000 8.0000 7.0000 8.0000 8.0000 8.0000 9.0000 9.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="55">0.8504 0.0159 -0.3323 -0.2211 -0.3753 -0.1677 -0.5014 -0.4943 -0.4252 -0.0825 0.0317 0.7304 0.7850 0.8212 -0.3147 -0.1567 -0.0038 -0.0159 0.7934 -1.1084 0.8018 -1.1396 -1.4336 -1.3412 0.9358 0.0944 -0.0389 -0.1384 1.0513 -0.1120 -0.0674 0.0630 0.8765 0.0239 0.1267 -0.2105 1.0208 0.0393 -0.0317 -0.1336 4.1030 0.5426 -0.4201 -0.6241 -0.6610 0.5270 -0.4362 -0.5817 -0.5886 0.5473 -0.4447 -0.6296 -0.5794 -0.4881 -0.4815</array>
                     <array dataType="xsd:double" dictRef="o:va" size="55">3.5861 3.7215 4.7853 4.2649 5.3460 5.1731 5.0324 4.9476 4.9555 5.0018 1.3124 1.0412 0.9482 3.5199 5.3494 4.2041 3.9287 1.3601 3.3247 1.4604 3.0509 1.4749 5.5385 5.4149 3.7389 0.8443 1.0684 0.9244 3.5745 1.1153 0.9087 0.8532 3.7950 0.9988 0.8366 0.9679 3.5794 0.8661 0.9003 1.1394 -2.9409 4.0560 1.7883 1.5371 1.5588 4.0943 1.7884 1.1910 1.5093 4.0701 1.7700 1.4027 1.4778 1.1453 1.1359</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="55">3.5861 3.7215 4.7853 4.2649 5.3460 5.1731 5.0324 4.9476 4.9555 5.0018 1.3124 1.0412 0.9482 3.5199 5.3494 4.2041 3.9287 1.3601 3.3247 1.4604 3.0509 1.4749 5.5385 5.4149 3.7389 0.8443 1.0684 0.9244 3.5745 1.1153 0.9087 0.8532 3.7950 0.9988 0.8366 0.9679 3.5794 0.8661 0.9003 1.1394 -2.9409 4.0560 1.7883 1.5371 1.5588 4.0943 1.7884 1.1910 1.5093 4.0701 1.7700 1.4027 1.4778 1.1453 1.1359</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="55">0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="142">1.3087 0.1795 0.3955 0.4567 0.3000 0.2546 -0.2071 -0.1597 0.5322 0.2524 0.2986 0.9536 -0.2227 0.1352 0.9178 0.3778 -0.2812 1.8621 0.1848 2.0467 0.6761 0.3612 -0.6288 0.2284 -0.2817 -0.1203 0.3027 -0.1702 2.0567 0.2000 -0.1110 0.6837 1.9139 0.2658 -0.5097 1.5702 0.2042 -0.3312 0.1623 0.1391 0.1627 -0.1132 0.5921 -0.1208 2.4771 0.7120 -0.4507 -0.2708 -0.1840 2.0228 0.2684 -0.2350 -0.4921 0.2336 1.7515 -0.2764 0.1051 0.2912 0.1783 -0.3063 0.1093 0.2431 0.3006 0.1878 -0.3341 0.4437 1.8259 -0.1872 -0.1781 0.1467 1.1084 0.2239 0.4804 0.1776 0.4190 1.2571 0.3109 2.1321 0.1766 0.1076 -0.2514 0.9507 0.6100 0.9526 0.3747 1.4539 1.3419 0.1691 0.2227 -0.6178 -0.1094 1.5654 1.2900 -0.1081 0.1853 0.1926 -0.8299 1.2468 0.2423 0.2013 0.3351 1.1636 0.2178 0.2689 0.2187 1.2470 0.1832 0.2164 0.3199 1.1460 0.2155 0.2380 0.2209 0.7171 0.8101 0.7727 0.8111 0.7334 0.7062 0.7876 0.7269 0.8222 0.7219 0.7426 0.8385 -0.3381 -0.2840 -0.2348 -0.1651 -0.2088 -0.1500 1.5976 1.2981 1.3083 0.1278 1.6132 1.2608 1.2958 1.5765 1.2940 1.2719 0.1008</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="142">0 1 0 2 0 3 0 4 0 5 0 6 0 7 0 8 0 11 0 12 0 54 1 3 1 4 1 5 1 10 1 54 2 3 2 4 2 5 2 6 2 7 2 8 2 9 2 10 2 12 2 13 2 54 3 4 3 5 3 9 3 14 3 18 4 5 4 6 4 8 4 9 4 10 4 11 4 12 4 14 4 15 4 40 5 14 5 40 6 7 6 8 6 11 6 12 6 13 7 8 7 9 7 11 7 12 7 13 8 9 8 11 8 12 8 13 8 14 8 15 8 16 8 17 8 53 9 11 9 12 9 13 9 14 9 15 9 16 9 17 11 12 11 13 12 13 13 14 13 15 13 16 13 53 14 15 14 16 14 21 14 40 15 16 15 20 16 17 16 53 18 19 18 22 19 22 19 29 19 40 19 47 20 21 20 23 20 32 21 23 21 39 21 40 22 24 22 25 22 26 22 27 22 28 22 29 22 30 22 31 23 32 23 33 23 34 23 35 23 36 23 37 23 38 23 39 24 25 24 26 24 27 28 29 28 30 28 31 32 33 32 34 32 35 36 37 36 38 36 39 40 41 40 44 40 45 40 47 40 49 40 51 41 42 41 43 41 44 43 44 45 46 45 47 45 48 49 50 49 51 49 52 51 52</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.082537556</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2137.212710062711</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-18.56117 18.31974 -0.24143 -123.90869 115.87555 -8.03314 -36.66868 34.83005 -1.83863</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">8.24441</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">20.95562</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">694.76</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-2137.21271006</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.36078242</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.03621430</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalrotcorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltrasncorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltotal"
                             units="nonsi:hartree">-2136.81288080</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.03904684</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.36078242</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.39982926</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-2136.81288080</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-2136.81193659</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.06696963</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01781820</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02161654</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.10640437</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-2136.81193659</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.10640437</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-2136.91834096</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.29436910</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
