<?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="7">1 2 3 4 5 6 7</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="7">7s6p5d1f 10s7p1d 10s7p1d 7s4p1d 4s1p 7s4p1d 7s4p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="7">5s3p2d1f 4s3p1d 4s3p1d 3s2p1d 2s1p 3s2p1d 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="57">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="57">Mo Si P P N H C H H H C H H H C H H H C H H H C H H H C H H H C H H H H H C C C C C C H H H H H C O C H H H C H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="57">1 2 3 3 4 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 6 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 6 7 6 5 5 5 6 5 5 5</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">Mo</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Mo</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </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">Mo</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Mo</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="Mo"
                        id="a1"
                        x3="0.565778"
                        y3="0.056033"
                        z3="-0.215742"/>
                  <atom elementType="Si"
                        id="a2"
                        x3="0.788342"
                        y3="-0.313147"
                        z3="2.255605"/>
                  <atom elementType="P"
                        id="a3"
                        x3="-0.340175"
                        y3="2.434815"
                        z3="0.000808"/>
                  <atom elementType="P"
                        id="a4"
                        x3="0.967626"
                        y3="-2.409319"
                        z3="-0.483099"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.189088"
                        y3="-0.360326"
                        z3="-0.287505"/>
                  <atom elementType="H"
                        id="a6"
                        x3="1.655073"
                        y3="1.08463"
                        z3="0.705276"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.963779"
                        y3="3.341219"
                        z3="-1.497154"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.420862"
                        y3="4.31034"
                        z3="-1.228326"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.720337"
                        y3="2.705447"
                        z3="-1.987185"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.140609"
                        y3="3.512136"
                        z3="-2.210498"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.681045"
                        y3="3.717371"
                        z3="0.860761"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.094945"
                        y3="4.639771"
                        z3="1.017268"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.583393"
                        y3="3.955565"
                        z3="0.279139"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.988983"
                        y3="3.308312"
                        z3="1.837675"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.851075"
                        y3="2.477381"
                        z3="1.066116"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.155751"
                        y3="3.521934"
                        z3="1.254012"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.626872"
                        y3="1.975171"
                        z3="2.021126"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.674433"
                        y3="1.938996"
                        z3="0.573135"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.858939"
                        y3="-2.884456"
                        z3="-2.266179"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.046605"
                        y3="-3.962041"
                        z3="-2.419662"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.598605"
                        y3="-2.288835"
                        z3="-2.825658"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.14889"
                        y3="-2.629256"
                        z3="-2.633823"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.581219"
                        y3="-3.154715"
                        z3="0.020982"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.618722"
                        y3="-4.2329"
                        z3="-0.214823"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.723695"
                        y3="-3.011922"
                        z3="1.104947"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.391463"
                        y3="-2.634666"
                        z3="-0.515472"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-0.274663"
                        y3="-3.508217"
                        z3="0.316808"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.101622"
                        y3="-4.56784"
                        z3="0.060223"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.27844"
                        y3="-3.201091"
                        z3="-0.019812"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.221894"
                        y3="-3.371847"
                        z3="1.409201"/>
                  <atom elementType="C"
                        id="a31"
                        x3="2.535508"
                        y3="-0.383923"
                        z3="3.043974"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.079654"
                        y3="0.567073"
                        z3="2.903042"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.156869"
                        y3="-1.189689"
                        z3="2.612324"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.450323"
                        y3="-0.572866"
                        z3="4.129984"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.067462"
                        y3="0.743759"
                        z3="3.061385"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.130763"
                        y3="-1.587015"
                        z3="2.746138"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-2.54349"
                        y3="-0.46312"
                        z3="-0.1748"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-4.784641"
                        y3="-0.268876"
                        z3="-1.136846"/>
                  <atom elementType="C"
                        id="a39"
                        x3="-3.396941"
                        y3="-0.167979"
                        z3="-1.273393"/>
                  <atom elementType="C"
                        id="a40"
                        x3="-3.132045"
                        y3="-0.88628"
                        z3="1.049689"/>
                  <atom elementType="C"
                        id="a41"
                        x3="-4.518993"
                        y3="-1.005527"
                        z3="1.160654"/>
                  <atom elementType="C"
                        id="a42"
                        x3="-5.355856"
                        y3="-0.691573"
                        z3="0.075219"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.429271"
                        y3="-0.025565"
                        z3="-1.98898"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.941559"
                        y3="0.144804"
                        z3="-2.218419"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.469998"
                        y3="-1.109797"
                        z3="1.891757"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.956259"
                        y3="-1.336715"
                        z3="2.109283"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.442829"
                        y3="-0.777889"
                        z3="0.172751"/>
                  <atom elementType="C"
                        id="a48"
                        x3="2.674969"
                        y3="0.936817"
                        z3="-0.848918"/>
                  <atom elementType="O"
                        id="a49"
                        x3="2.091073"
                        y3="-0.012972"
                        z3="-1.596387"/>
                  <atom elementType="C"
                        id="a50"
                        x3="2.772349"
                        y3="2.304941"
                        z3="-1.503996"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.565021"
                        y3="2.262742"
                        z3="-2.278626"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.056263"
                        y3="3.091394"
                        z3="-0.786162"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.829641"
                        y3="2.579828"
                        z3="-2.000436"/>
                  <atom elementType="C"
                        id="a54"
                        x3="3.93325"
                        y3="0.508973"
                        z3="-0.105777"/>
                  <atom elementType="H"
                        id="a55"
                        x3="3.78288"
                        y3="-0.453313"
                        z3="0.404159"/>
                  <atom elementType="H"
                        id="a56"
                        x3="4.233965"
                        y3="1.259203"
                        z3="0.644378"/>
                  <atom elementType="H"
                        id="a57"
                        x3="4.764312"
                        y3="0.394193"
                        z3="-0.831477"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a48" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a49" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a48 a54" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
               </bondArray>
               <formula concise="C16H35MoNOP2Si">
                  <atomArray count="16 35 1 1 1 2 1" elementType="C H Mo N O P Si"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">408.15032199999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C6H5N.C3H6O.2C3H9P.CH5Si.Mo.H/c7-6-4-2-1-3-5-6;1-3(2)4;2*1-4(2)3;1-2;;/h1-5H;1-2H3;2*1-3H3;2H2,1H3;;/q;-1;;;;+1;/rC13H26MoNOPSi.C3H9P/c1-13(2)14(16-13,18-6,17(3,4)5)15-12-10-8-7-9-11-12;1-4(2)3/h7-11,14H,18H2,1-6H3;1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:42,38,41,39,40,37,5;50,54,48,49;7,11,15,3;19,23,27,4;31,2;1;6/E:(2,3)(4,5);(1,2);2*(1,2,3);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1;3.3,4-1;;;2.3;;/rA:57nMoSiPP4N2HCHHHCHHHCHHHCHHHCHHHCHHHCHHHHHC3C3C3C3C3C3HHHHHCOCHHHCHHH/rB:s1;;s1;s1;s1;s3;s7;s7;s7;s3;s11;s11;s11;s3;s15;s15;s15;s4;s19;s19;s19;s4;s23;s23;s23;s4;s27;s27;s27;s2;s31;s31;s31;s2;s2;s5;;s37s38;s37;s40;s38s41;s38;s39;s40;s41;s42;s1;s1s48;s48;s50;s50;s50;s48;s54;s54;s54;/rC:.5658,.056,-.2157;.7883,-.3131,2.2556;-.3402,2.4348,.0008;.9676,-2.4093,-.4831;-1.1891,-.3603,-.2875;1.6551,1.0846,.7053;-.9638,3.3412,-1.4972;-1.4209,4.3103,-1.2283;-1.7203,2.7054,-1.9872;-.1406,3.5121,-2.2105;.681,3.7174,.8608;.0949,4.6398,1.0173;1.5834,3.9556,.2791;.989,3.3083,1.8377;-1.8511,2.4774,1.0661;-2.1558,3.5219,1.254;-1.6269,1.9752,2.0211;-2.6744,1.939,.5731;.8589,-2.8845,-2.2662;1.0466,-3.962,-2.4197;1.5986,-2.2888,-2.8257;-.1489,-2.6293,-2.6338;2.5812,-3.1547,.021;2.6187,-4.2329,-.2148;2.7237,-3.0119,1.1049;3.3915,-2.6347,-.5155;-.2747,-3.5082,.3168;-.1016,-4.5678,.0602;-1.2784,-3.2011,-.0198;-.2219,-3.3718,1.4092;2.5355,-.3839,3.044;3.0797,.5671,2.903;3.1569,-1.1897,2.6123;2.4503,-.5729,4.13;.0675,.7438,3.0614;.1308,-1.587,2.7461;-2.5435,-.4631,-.1748;-4.7846,-.2689,-1.1368;-3.3969,-.168,-1.2734;-3.132,-.8863,1.0497;-4.519,-1.0055,1.1607;-5.3559,-.6916,.0752;-5.4293,-.0256,-1.989;-2.9416,.1448,-2.2184;-2.47,-1.1098,1.8918;-4.9563,-1.3367,2.1093;-6.4428,-.7779,.1728;2.675,.9368,-.8489;2.0911,-.013,-1.5964;2.7723,2.3049,-1.504;3.565,2.2627,-2.2786;3.0563,3.0914,-.7862;1.8296,2.5798,-2.0004;3.9333,.509,-.1058;3.7829,-.4533,.4042;4.234,1.2592,.6444;4.7643,.3942,-.8315;/R:/0/N:50,54,19,23,27,31,42,38,41,39,40,37,48,1,5,49,4,2;7,11,15,3/E:(1,2)(3,4,5)(8,9)(10,11);(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.6,15.2,17.4;</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>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.750000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</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">6.900000</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">1509</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</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">reaction-9-ts-opt_pbe0</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">204</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">512</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2733.2133856687 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">1.000e-05</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-08</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">off</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">125</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">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</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-08 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-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</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">2.772e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.061 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">0.024 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.088 sec</scalar>
                     </list>
                  </module>
               </module>
               <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>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.750000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</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">6.900000</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">1509</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</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">reaction-9-ts-opt_pbe0</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">204</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">512</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2753.0690869152 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">1</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">1.000e-05</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-08</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">off</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">125</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">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</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-08 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-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</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">2.588e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.068 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">0.026 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.097 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="11">PBE0 D3BJ def2-SVP def2/J RIJCOSX TightSCF defgrid3 OptTS TightOpt Freq pal8</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">geom</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">calc_hess true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">recalc_hess 10</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">trust -0.2</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">maxiter 600</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">4000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Mo"
                              id="a1"
                              x3="0.564182"
                              y3="0.049389"
                              z3="-0.206781"/>
                        <atom elementType="Si"
                              id="a2"
                              x3="0.799427"
                              y3="-0.325738"
                              z3="2.254931"/>
                        <atom elementType="P"
                              id="a3"
                              x3="-0.344545"
                              y3="2.4213"
                              z3="0.009067"/>
                        <atom elementType="P"
                              id="a4"
                              x3="0.971975"
                              y3="-2.406131"
                              z3="-0.47279"/>
                        <atom elementType="N"
                              id="a5"
                              x3="-1.1748"
                              y3="-0.358957"
                              z3="-0.289522"/>
                        <atom elementType="H"
                              id="a6"
                              x3="1.600187"
                              y3="1.065193"
                              z3="0.747283"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.963875"
                              y3="3.308198"
                              z3="-1.484523"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.421102"
                              y3="4.276336"
                              z3="-1.223309"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.719214"
                              y3="2.670681"
                              z3="-1.968786"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.145933"
                              y3="3.475762"
                              z3="-2.200556"/>
                        <atom elementType="C"
                              id="a11"
                              x3="0.674159"
                              y3="3.697241"
                              z3="0.854841"/>
                        <atom elementType="H"
                              id="a12"
                              x3="0.091907"
                              y3="4.619245"
                              z3="1.009608"/>
                        <atom elementType="H"
                              id="a13"
                              x3="1.574085"
                              y3="3.932745"
                              z3="0.273289"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.984293"
                              y3="3.295186"
                              z3="1.831506"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-1.842109"
                              y3="2.468096"
                              z3="1.07111"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-2.146712"
                              y3="3.510613"
                              z3="1.254834"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-1.618712"
                              y3="1.97276"
                              z3="2.027424"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-2.666888"
                              y3="1.928135"
                              z3="0.587382"/>
                        <atom elementType="C"
                              id="a19"
                              x3="0.865495"
                              y3="-2.862505"
                              z3="-2.245924"/>
                        <atom elementType="H"
                              id="a20"
                              x3="1.055534"
                              y3="-3.935497"
                              z3="-2.408903"/>
                        <atom elementType="H"
                              id="a21"
                              x3="1.600738"
                              y3="-2.260137"
                              z3="-2.799511"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-0.140474"
                              y3="-2.607457"
                              z3="-2.61168"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.578745"
                              y3="-3.136517"
                              z3="0.028973"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.625415"
                              y3="-4.211158"
                              z3="-0.209184"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.720657"
                              y3="-2.997977"
                              z3="1.111334"/>
                        <atom elementType="H"
                              id="a26"
                              x3="3.385294"
                              y3="-2.610783"
                              z3="-0.502961"/>
                        <atom elementType="C"
                              id="a27"
                              x3="-0.260712"
                              y3="-3.501662"
                              z3="0.317402"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-0.08778"
                              y3="-4.557926"
                              z3="0.058137"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-1.263057"
                              y3="-3.194932"
                              z3="-0.016785"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-0.211421"
                              y3="-3.370711"
                              z3="1.408227"/>
                        <atom elementType="C"
                              id="a31"
                              x3="2.537175"
                              y3="-0.396339"
                              z3="3.03989"/>
                        <atom elementType="H"
                              id="a32"
                              x3="3.078751"
                              y3="0.55308"
                              z3="2.902327"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.157568"
                              y3="-1.198273"
                              z3="2.607767"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.449676"
                              y3="-0.588328"
                              z3="4.121831"/>
                        <atom elementType="H"
                              id="a35"
                              x3="0.071125"
                              y3="0.727356"
                              z3="3.062019"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.143032"
                              y3="-1.605423"
                              z3="2.737134"/>
                        <atom elementType="C"
                              id="a37"
                              x3="-2.526316"
                              y3="-0.449386"
                              z3="-0.178849"/>
                        <atom elementType="C"
                              id="a38"
                              x3="-4.755074"
                              y3="-0.24142"
                              z3="-1.139448"/>
                        <atom elementType="C"
                              id="a39"
                              x3="-3.372197"
                              y3="-0.147463"
                              z3="-1.271279"/>
                        <atom elementType="C"
                              id="a40"
                              x3="-3.117206"
                              y3="-0.87182"
                              z3="1.03564"/>
                        <atom elementType="C"
                              id="a41"
                              x3="-4.499251"
                              y3="-0.982435"
                              z3="1.144358"/>
                        <atom elementType="C"
                              id="a42"
                              x3="-5.328836"
                              y3="-0.662426"
                              z3="0.063998"/>
                        <atom elementType="H"
                              id="a43"
                              x3="-5.394865"
                              y3="0.006507"
                              z3="-1.991361"/>
                        <atom elementType="H"
                              id="a44"
                              x3="-2.914077"
                              y3="0.162497"
                              z3="-2.213969"/>
                        <atom elementType="H"
                              id="a45"
                              x3="-2.459388"
                              y3="-1.102525"
                              z3="1.877166"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-4.938561"
                              y3="-1.313795"
                              z3="2.089701"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-6.414443"
                              y3="-0.743503"
                              z3="0.158822"/>
                        <atom elementType="C"
                              id="a48"
                              x3="2.644026"
                              y3="0.92504"
                              z3="-0.864434"/>
                        <atom elementType="O"
                              id="a49"
                              x3="2.073415"
                              y3="-0.021736"
                              z3="-1.593589"/>
                        <atom elementType="C"
                              id="a50"
                              x3="2.740473"
                              y3="2.283615"
                              z3="-1.520646"/>
                        <atom elementType="H"
                              id="a51"
                              x3="3.534859"
                              y3="2.23818"
                              z3="-2.289613"/>
                        <atom elementType="H"
                              id="a52"
                              x3="3.022132"
                              y3="3.073337"
                              z3="-0.809915"/>
                        <atom elementType="H"
                              id="a53"
                              x3="1.804348"
                              y3="2.556577"
                              z3="-2.024644"/>
                        <atom elementType="C"
                              id="a54"
                              x3="3.894934"
                              y3="0.517444"
                              z3="-0.11278"/>
                        <atom elementType="H"
                              id="a55"
                              x3="3.755563"
                              y3="-0.439399"
                              z3="0.405791"/>
                        <atom elementType="H"
                              id="a56"
                              x3="4.188051"
                              y3="1.274159"
                              z3="0.630215"/>
                        <atom elementType="H"
                              id="a57"
                              x3="4.728687"
                              y3="0.402858"
                              z3="-0.831601"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a49" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a36" order="S"/>
                        <bond atomRefs2="a2 a31" order="S"/>
                        <bond atomRefs2="a2 a35" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a4 a23" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a27" order="S"/>
                        <bond atomRefs2="a5 a37" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a10" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a34" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a37 a39" order="S"/>
                        <bond atomRefs2="a37 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a42" order="S"/>
                        <bond atomRefs2="a38 a43" order="S"/>
                        <bond atomRefs2="a39 a44" order="S"/>
                        <bond atomRefs2="a40 a45" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a41 a46" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a42 a47" order="S"/>
                        <bond atomRefs2="a48 a54" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a50 a52" order="S"/>
                        <bond atomRefs2="a50 a53" order="S"/>
                        <bond atomRefs2="a50 a51" order="S"/>
                        <bond atomRefs2="a54 a56" order="S"/>
                        <bond atomRefs2="a54 a57" order="S"/>
                        <bond atomRefs2="a54 a55" order="S"/>
                     </bondArray>
                     <formula concise="C16H35MoNOP2Si">
                        <atomArray count="16 35 1 1 1 2 1" elementType="C H Mo N O P Si"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">408.15032199999973</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H5N.C3H6O.2C3H9P.CH5Si.Mo.H/c7-6-4-2-1-3-5-6;1-3(2)4;2*1-4(2)3;1-2;;/h1-5H;1-2H3;2*1-3H3;2H2,1H3;;/q;-1;;;;+1;/rC13H26MoNOPSi.C3H9P/c1-13(2)14(16-13,18-6,17(3,4)5)15-12-10-8-7-9-11-12;1-4(2)3/h7-11,14H,18H2,1-6H3;1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:42,38,41,39,40,37,5;50,54,48,49;7,11,15,3;19,23,27,4;31,2;1;6/E:(2,3)(4,5);(1,2);2*(1,2,3);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1;3.3,4-1;;;2.3;;/rA:57nMoSiPP4N2HCHHHCHHHCHHHCHHHCHHHCHHHCHHHHHC3C3C3C3C3C3HHHHHCOCHHHCHHH/rB:s1;;s1;s1;s1;s3;s7;s7;s7;s3;s11;s11;s11;s3;s15;s15;s15;s4;s19;s19;s19;s4;s23;s23;s23;s4;s27;s27;s27;s2;s31;s31;s31;s2;s2;s5;;s37s38;s37;s40;s38s41;s38;s39;s40;s41;s42;s1;s1s48;s48;s50;s50;s50;s48;s54;s54;s54;/rC:.5642,.0494,-.2068;.7994,-.3257,2.2549;-.3445,2.4213,.0091;.972,-2.4061,-.4728;-1.1748,-.359,-.2895;1.6002,1.0652,.7473;-.9639,3.3082,-1.4845;-1.4211,4.2763,-1.2233;-1.7192,2.6707,-1.9688;-.1459,3.4758,-2.2006;.6742,3.6972,.8548;.0919,4.6192,1.0096;1.5741,3.9327,.2733;.9843,3.2952,1.8315;-1.8421,2.4681,1.0711;-2.1467,3.5106,1.2548;-1.6187,1.9728,2.0274;-2.6669,1.9281,.5874;.8655,-2.8625,-2.2459;1.0555,-3.9355,-2.4089;1.6007,-2.2601,-2.7995;-.1405,-2.6075,-2.6117;2.5787,-3.1365,.029;2.6254,-4.2112,-.2092;2.7207,-2.998,1.1113;3.3853,-2.6108,-.503;-.2607,-3.5017,.3174;-.0878,-4.5579,.0581;-1.2631,-3.1949,-.0168;-.2114,-3.3707,1.4082;2.5372,-.3963,3.0399;3.0788,.5531,2.9023;3.1576,-1.1983,2.6078;2.4497,-.5883,4.1218;.0711,.7274,3.062;.143,-1.6054,2.7371;-2.5263,-.4494,-.1788;-4.7551,-.2414,-1.1394;-3.3722,-.1475,-1.2713;-3.1172,-.8718,1.0356;-4.4993,-.9824,1.1444;-5.3288,-.6624,.064;-5.3949,.0065,-1.9914;-2.9141,.1625,-2.214;-2.4594,-1.1025,1.8772;-4.9386,-1.3138,2.0897;-6.4144,-.7435,.1588;2.644,.925,-.8644;2.0734,-.0217,-1.5936;2.7405,2.2836,-1.5206;3.5349,2.2382,-2.2896;3.0221,3.0733,-.8099;1.8043,2.5566,-2.0246;3.8949,.5174,-.1128;3.7556,-.4394,.4058;4.1881,1.2742,.6302;4.7287,.4029,-.8316;/R:/0/N:50,54,19,23,27,31,42,38,41,39,40,37,48,1,5,49,4,2;7,11,15,3/E:(1,2)(3,4,5)(8,9)(10,11);(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.6,15.2,17.4;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Mo"
                              id="a1"
                              x3="0.568698"
                              y3="0.039633"
                              z3="-0.196557"/>
                        <atom elementType="Si"
                              id="a2"
                              x3="0.809364"
                              y3="-0.341136"
                              z3="2.262174"/>
                        <atom elementType="P"
                              id="a3"
                              x3="-0.347942"
                              y3="2.406612"
                              z3="0.020422"/>
                        <atom elementType="P"
                              id="a4"
                              x3="0.976061"
                              y3="-2.41322"
                              z3="-0.462597"/>
                        <atom elementType="N"
                              id="a5"
                              x3="-1.166656"
                              y3="-0.363949"
                              z3="-0.292417"/>
                        <atom elementType="H"
                              id="a6"
                              x3="1.582086"
                              y3="1.059196"
                              z3="0.764327"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.985276"
                              y3="3.270426"
                              z3="-1.473287"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.442328"
                              y3="4.239727"
                              z3="-1.219771"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.744093"
                              y3="2.625563"
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                     <formula concise="C16H35MoNOP2Si">
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                              inline="InChI=1/C6H5N.C3H6O.2C3H9P.CH5Si.Mo.H/c7-6-4-2-1-3-5-6;1-3(2)4;2*1-4(2)3;1-2;;/h1-5H;1-2H3;2*1-3H3;2H2,1H3;;/q;-1;;;;+1;/rC13H26MoNOPSi.C3H9P/c1-13(2)14(16-13,18-6,17(3,4)5)15-12-10-8-7-9-11-12;1-4(2)3/h7-11,14H,18H2,1-6H3;1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
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                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a34" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a37 a39" order="S"/>
                        <bond atomRefs2="a37 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a42" order="S"/>
                        <bond atomRefs2="a38 a43" order="S"/>
                        <bond atomRefs2="a39 a44" order="S"/>
                        <bond atomRefs2="a40 a45" order="S"/>
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                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a42 a47" order="S"/>
                        <bond atomRefs2="a48 a54" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a50 a52" order="S"/>
                        <bond atomRefs2="a50 a53" order="S"/>
                        <bond atomRefs2="a50 a51" order="S"/>
                        <bond atomRefs2="a54 a56" order="S"/>
                        <bond atomRefs2="a54 a57" order="S"/>
                        <bond atomRefs2="a54 a55" order="S"/>
                     </bondArray>
                     <formula concise="C16H35MoNOP2Si">
                        <atomArray count="16 35 1 1 1 2 1" elementType="C H Mo N O P Si"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">408.15032199999973</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H5N.C3H6O.2C3H9P.CH5Si.Mo.H/c7-6-4-2-1-3-5-6;1-3(2)4;2*1-4(2)3;1-2;;/h1-5H;1-2H3;2*1-3H3;2H2,1H3;;/q;-1;;;;+1;/rC13H26MoNOPSi.C3H9P/c1-13(2)14(16-13,18-6,17(3,4)5)15-12-10-8-7-9-11-12;1-4(2)3/h7-11,14H,18H2,1-6H3;1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              x3="-1.159928"
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                              x3="1.595786"
                              y3="1.060795"
                              z3="0.759792"/>
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                              x3="2.606663"
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                              y3="0.932034"
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                              y3="-0.070467"
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                              x3="2.663856"
                              y3="2.252672"
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                              x3="3.452842"
                              y3="2.184179"
                              z3="-2.371907"/>
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                              id="a52"
                              x3="2.931546"
                              y3="3.088525"
                              z3="-0.940701"/>
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                              x3="1.718346"
                              y3="2.472559"
                              z3="-2.111305"/>
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                              x3="3.875438"
                              y3="0.614038"
                              z3="-0.100665"/>
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                              x3="3.785357"
                              y3="-0.336523"
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                              x3="4.120193"
                              y3="1.402596"
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                              x3="4.720823"
                              y3="0.528389"
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                     <formula concise="C16H35MoNOP2Si">
                        <atomArray count="16 35 1 1 1 2 1" elementType="C H Mo N O P Si"/>
                     </formula>
                     <property dictRef="cml:molmass">
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                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H5N.C3H6O.2C3H9P.CH5Si.Mo.H/c7-6-4-2-1-3-5-6;1-3(2)4;2*1-4(2)3;1-2;;/h1-5H;1-2H3;2*1-3H3;2H2,1H3;;/q;-1;;;;+1;/rC13H26MoNOPSi.C3H9P/c1-13(2)14(16-13,18-6,17(3,4)5)15-12-10-8-7-9-11-12;1-4(2)3/h7-11,14H,18H2,1-6H3;1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:42,38,41,39,40,37,5;50,54,48,49;7,11,15,3;19,23,27,4;31,2;1;6/E:(2,3)(4,5);(1,2);2*(1,2,3);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1;3.3,4-1;;;2.3;;/rA:57nMoSiPP4N2HCHHHCHHHCHHHCHHHCHHHCHHHCHHHHHC3C3C3C3C3C3HHHHHCOCHHHCHHH/rB:s1;;s1;s1;s1;s3;s7;s7;s7;s3;s11;s11;s11;s3;s15;s15;s15;s4;s19;s19;s19;s4;s23;s23;s23;s4;s27;s27;s27;s2;s31;s31;s31;s2;s2;s5;;s37s38;s37;s40;s38s41;s38;s39;s40;s41;s42;s1;s1s48;s48;s50;s50;s50;s48;s54;s54;s54;/rC:.5752,.0221,-.1755;.8254,-.3555,2.2848;-.3526,2.3843,.0527;.9845,-2.4309,-.4373;-1.1599,-.3792,-.2869;1.5958,1.0608,.7598;-1.0428,3.2275,-1.4292;-1.4903,4.2007,-1.1733;-1.8185,2.5769,-1.8585;-.2612,3.3771,-2.1872;.6827,3.6871,.8262;.0948,4.6033,.9879;1.5527,3.9243,.2032;1.0406,3.3117,1.7963;-1.8,2.4377,1.1759;-2.1169,3.4791,1.339;-1.5253,1.9801,2.1368;-2.6346,1.8674,.7493;.8525,-2.8721,-2.2079;1.0492,-3.9409,-2.384;1.5723,-2.2582,-2.7675;-.1608,-2.6228,-2.5542;2.6067,-3.1348,.0345;2.6806,-4.2003,-.2321;2.753,-3.0217,1.1184;3.3944,-2.5732,-.4876;-.2245,-3.5365,.3653;-.059,-4.5881,.0867;-1.2337,-3.2243,.06;-.1505,-3.4222,1.4558;2.5707,-.4494,3.0434;3.1184,.4954,2.9069;3.1776,-1.2528,2.5975;2.4949,-.6491,4.1238;.1217,.7041,3.1056;.1568,-1.628,2.7696;-2.5147,-.4261,-.215;-4.7099,-.1367,-1.2229;-3.3236,-.0848,-1.3208;-3.1478,-.8475,.9762;-4.5329,-.9144,1.0517;-5.3251,-.5535,-.0411;-5.3202,.1415,-2.0861;-2.8348,.2178,-2.2497;-2.5181,-1.1098,1.8293;-5.0041,-1.2443,1.9814;-6.414,-.6006,.027;2.6119,.932,-.8706;2.0835,-.0705,-1.5507;2.6639,2.2527,-1.6004;3.4528,2.1842,-2.3719;2.9315,3.0885,-.9407;1.7183,2.4726,-2.1113;3.8754,.614,-.1007;3.7854,-.3365,.4392;4.1202,1.4026,.6255;4.7208,.5284,-.8084;/R:/0/N:50,54,19,23,27,31,42,38,41,39,40,37,48,1,5,49,4,2;7,11,15,3/E:(1,2)(3,4,5)(8,9)(10,11);(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.6,15.2,17.4;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Mo"
                              id="a1"
                              x3="0.577241"
                              y3="0.013195"
                              z3="-0.164309"/>
                        <atom elementType="Si"
                              id="a2"
                              x3="0.83914"
                              y3="-0.356255"
                              z3="2.297071"/>
                        <atom elementType="P"
                              id="a3"
                              x3="-0.355015"
                              y3="2.373072"
                              z3="0.075321"/>
                        <atom elementType="P"
                              id="a4"
                              x3="0.98736"
                              y3="-2.440102"
                              z3="-0.419325"/>
                        <atom elementType="N"
                              id="a5"
                              x3="-1.157662"
                              y3="-0.385992"
                              z3="-0.284855"/>
                        <atom elementType="H"
                              id="a6"
                              x3="1.607466"
                              y3="1.061952"
                              z3="0.750838"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.06932"
                              y3="3.216295"
                              z3="-1.395191"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.508948"
                              y3="4.191169"
                              z3="-1.132269"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.85512"
                              y3="2.567591"
                              z3="-1.808587"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.301211"
                              y3="3.36235"
                              z3="-2.167488"/>
                        <atom elementType="C"
                              id="a11"
                              x3="0.688773"
                              y3="3.677802"
                              z3="0.834379"/>
                        <atom elementType="H"
                              id="a12"
                              x3="0.100777"
                              y3="4.591888"
                              z3="1.007078"/>
                        <atom elementType="H"
                              id="a13"
                              x3="1.547538"
                              y3="3.918802"
                              z3="0.19729"/>
                        <atom elementType="H"
                              id="a14"
                              x3="1.063929"
                              y3="3.302142"
                              z3="1.797836"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-1.785929"
                              y3="2.422866"
                              z3="1.219556"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-2.109834"
                              y3="3.462649"
                              z3="1.379349"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-1.492128"
                              y3="1.975671"
                              z3="2.17973"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-2.621706"
                              y3="1.841603"
                              z3="0.810252"/>
                        <atom elementType="C"
                              id="a19"
                              x3="0.844881"
                              y3="-2.88604"
                              z3="-2.187847"/>
                        <atom elementType="H"
                              id="a20"
                              x3="1.041224"
                              y3="-3.955172"
                              z3="-2.362371"/>
                        <atom elementType="H"
                              id="a21"
                              x3="1.560819"
                              y3="-2.273277"
                              z3="-2.753632"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-0.170823"
                              y3="-2.638173"
                              z3="-2.528416"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.614669"
                              y3="-3.137467"
                              z3="0.044037"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.693617"
                              y3="-4.201401"
                              z3="-0.227293"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.764225"
                              y3="-3.028193"
                              z3="1.127858"/>
                        <atom elementType="H"
                              id="a26"
                              x3="3.397126"
                              y3="-2.568897"
                              z3="-0.478501"/>
                        <atom elementType="C"
                              id="a27"
                              x3="-0.214199"
                              y3="-3.545873"
                              z3="0.394048"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-0.049708"
                              y3="-4.597751"
                              z3="0.115806"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-1.225836"
                              y3="-3.235098"
                              z3="0.095381"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-0.132398"
                              y3="-3.429716"
                              z3="1.483769"/>
                        <atom elementType="C"
                              id="a31"
                              x3="2.591903"
                              y3="-0.460724"
                              z3="3.037743"/>
                        <atom elementType="H"
                              id="a32"
                              x3="3.141789"
                              y3="0.482441"
                              z3="2.898504"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.191075"
                              y3="-1.264888"
                              z3="2.58305"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.526748"
                              y3="-0.663335"
                              z3="4.118245"/>
                        <atom elementType="H"
                              id="a35"
                              x3="0.153564"
                              y3="0.711053"
                              z3="3.122968"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.164823"
                              y3="-1.621739"
                              z3="2.791874"/>
                        <atom elementType="C"
                              id="a37"
                              x3="-2.513623"
                              y3="-0.421062"
                              z3="-0.232104"/>
                        <atom elementType="C"
                              id="a38"
                              x3="-4.691551"
                              y3="-0.106949"
                              z3="-1.269988"/>
                        <atom elementType="C"
                              id="a39"
                              x3="-3.303593"
                              y3="-0.068662"
                              z3="-1.348144"/>
                        <atom elementType="C"
                              id="a40"
                              x3="-3.167794"
                              y3="-0.840712"
                              z3="0.94834"/>
                        <atom elementType="C"
                              id="a41"
                              x3="-4.554549"
                              y3="-0.894143"
                              z3="1.004004"/>
                        <atom elementType="C"
                              id="a42"
                              x3="-5.327632"
                              y3="-0.521237"
                              z3="-0.09844"/>
                        <atom elementType="H"
                              id="a43"
                              x3="-5.286736"
                              y3="0.180013"
                              z3="-2.140939"/>
                        <atom elementType="H"
                              id="a44"
                              x3="-2.798756"
                              y3="0.23097"
                              z3="-2.269363"/>
                        <atom elementType="H"
                              id="a45"
                              x3="-2.552755"
                              y3="-1.111886"
                              z3="1.809389"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-5.042058"
                              y3="-1.222629"
                              z3="1.925689"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-6.417816"
                              y3="-0.557581"
                              z3="-0.045766"/>
                        <atom elementType="C"
                              id="a48"
                              x3="2.600883"
                              y3="0.935242"
                              z3="-0.87972"/>
                        <atom elementType="O"
                              id="a49"
                              x3="2.08301"
                              y3="-0.085998"
                              z3="-1.54017"/>
                        <atom elementType="C"
                              id="a50"
                              x3="2.6293"
                              y3="2.243225"
                              z3="-1.633546"/>
                        <atom elementType="H"
                              id="a51"
                              x3="3.412863"
                              y3="2.170693"
                              z3="-2.410102"/>
                        <atom elementType="H"
                              id="a52"
                              x3="2.891104"
                              y3="3.094801"
                              z3="-0.991877"/>
                        <atom elementType="H"
                              id="a53"
                              x3="1.676568"
                              y3="2.440739"
                              z3="-2.140088"/>
                        <atom elementType="C"
                              id="a54"
                              x3="3.874043"
                              y3="0.646847"
                              z3="-0.11378"/>
                        <atom elementType="H"
                              id="a55"
                              x3="3.80121"
                              y3="-0.297979"
                              z3="0.438837"/>
                        <atom elementType="H"
                              id="a56"
                              x3="4.111424"
                              y3="1.448592"
                              z3="0.600415"/>
                        <atom elementType="H"
                              id="a57"
                              x3="4.715967"
                              y3="0.564438"
                              z3="-0.825882"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a49" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a36" order="S"/>
                        <bond atomRefs2="a2 a31" order="S"/>
                        <bond atomRefs2="a2 a35" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a4 a23" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a27" order="S"/>
                        <bond atomRefs2="a5 a37" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a10" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a34" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a37 a39" order="S"/>
                        <bond atomRefs2="a37 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a42" order="S"/>
                        <bond atomRefs2="a38 a43" order="S"/>
                        <bond atomRefs2="a39 a44" order="S"/>
                        <bond atomRefs2="a40 a45" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a41 a46" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a42 a47" order="S"/>
                        <bond atomRefs2="a48 a54" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a50 a52" order="S"/>
                        <bond atomRefs2="a50 a53" order="S"/>
                        <bond atomRefs2="a50 a51" order="S"/>
                        <bond atomRefs2="a54 a56" order="S"/>
                        <bond atomRefs2="a54 a57" order="S"/>
                        <bond atomRefs2="a54 a55" order="S"/>
                     </bondArray>
                     <formula concise="C16H35MoNOP2Si">
                        <atomArray count="16 35 1 1 1 2 1" elementType="C H Mo N O P Si"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">408.15032199999973</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H5N.C3H6O.2C3H9P.CH5Si.Mo.H/c7-6-4-2-1-3-5-6;1-3(2)4;2*1-4(2)3;1-2;;/h1-5H;1-2H3;2*1-3H3;2H2,1H3;;/q;-1;;;;+1;/rC13H26MoNOPSi.C3H9P/c1-13(2)14(16-13,18-6,17(3,4)5)15-12-10-8-7-9-11-12;1-4(2)3/h7-11,14H,18H2,1-6H3;1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:42,38,41,39,40,37,5;50,54,48,49;7,11,15,3;19,23,27,4;31,2;1;6/E:(2,3)(4,5);(1,2);2*(1,2,3);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1;3.3,4-1;;;2.3;;/rA:57nMoSiPP4N2HCHHHCHHHCHHHCHHHCHHHCHHHCHHHHHC3C3C3C3C3C3HHHHHCOCHHHCHHH/rB:s1;;s1;s1;s1;s3;s7;s7;s7;s3;s11;s11;s11;s3;s15;s15;s15;s4;s19;s19;s19;s4;s23;s23;s23;s4;s27;s27;s27;s2;s31;s31;s31;s2;s2;s5;;s37s38;s37;s40;s38s41;s38;s39;s40;s41;s42;s1;s1s48;s48;s50;s50;s50;s48;s54;s54;s54;/rC:.5772,.0132,-.1643;.8391,-.3563,2.2971;-.355,2.3731,.0753;.9874,-2.4401,-.4193;-1.1577,-.386,-.2849;1.6075,1.062,.7508;-1.0693,3.2163,-1.3952;-1.5089,4.1912,-1.1323;-1.8551,2.5676,-1.8086;-.3012,3.3624,-2.1675;.6888,3.6778,.8344;.1008,4.5919,1.0071;1.5475,3.9188,.1973;1.0639,3.3021,1.7978;-1.7859,2.4229,1.2196;-2.1098,3.4626,1.3793;-1.4921,1.9757,2.1797;-2.6217,1.8416,.8103;.8449,-2.886,-2.1878;1.0412,-3.9552,-2.3624;1.5608,-2.2733,-2.7536;-.1708,-2.6382,-2.5284;2.6147,-3.1375,.044;2.6936,-4.2014,-.2273;2.7642,-3.0282,1.1279;3.3971,-2.5689,-.4785;-.2142,-3.5459,.394;-.0497,-4.5978,.1158;-1.2258,-3.2351,.0954;-.1324,-3.4297,1.4838;2.5919,-.4607,3.0377;3.1418,.4824,2.8985;3.1911,-1.2649,2.5831;2.5267,-.6633,4.1182;.1536,.7111,3.123;.1648,-1.6217,2.7919;-2.5136,-.4211,-.2321;-4.6916,-.1069,-1.27;-3.3036,-.0687,-1.3481;-3.1678,-.8407,.9483;-4.5545,-.8941,1.004;-5.3276,-.5212,-.0984;-5.2867,.18,-2.1409;-2.7988,.231,-2.2694;-2.5528,-1.1119,1.8094;-5.0421,-1.2226,1.9257;-6.4178,-.5576,-.0458;2.6009,.9352,-.8797;2.083,-.086,-1.5402;2.6293,2.2432,-1.6335;3.4129,2.1707,-2.4101;2.8911,3.0948,-.9919;1.6766,2.4407,-2.1401;3.874,.6468,-.1138;3.8012,-.298,.4388;4.1114,1.4486,.6004;4.716,.5644,-.8259;/R:/0/N:50,54,19,23,27,31,42,38,41,39,40,37,48,1,5,49,4,2;7,11,15,3/E:(1,2)(3,4,5)(8,9)(10,11);(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.6,15.2,17.4;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Mo"
                              id="a1"
                              x3="0.578528"
                              y3="0.005538"
                              z3="-0.153901"/>
                        <atom elementType="Si"
                              id="a2"
                              x3="0.855839"
                              y3="-0.354029"
                              z3="2.308492"/>
                        <atom elementType="P"
                              id="a3"
                              x3="-0.355788"
                              y3="2.363998"
                              z3="0.099488"/>
                        <atom elementType="P"
                              id="a4"
                              x3="0.98764"
                              y3="-2.448512"
                              z3="-0.400546"/>
                        <atom elementType="N"
                              id="a5"
                              x3="-1.15616"
                              y3="-0.391551"
                              z3="-0.282241"/>
                        <atom elementType="H"
                              id="a6"
                              x3="1.619478"
                              y3="1.063262"
                              z3="0.740374"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.087376"
                              y3="3.215199"
                              z3="-1.357973"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.51925"
                              y3="4.190726"
                              z3="-1.084792"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.881927"
                              y3="2.571371"
                              z3="-1.76209"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.329845"
                              y3="3.361423"
                              z3="-2.140556"/>
                        <atom elementType="C"
                              id="a11"
                              x3="0.696864"
                              y3="3.664817"
                              z3="0.853157"/>
                        <atom elementType="H"
                              id="a12"
                              x3="0.111376"
                              y3="4.57831"
                              z3="1.037137"/>
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                              inline="InChI=1/C6H5N.C3H6O.2C3H9P.CH5Si.Mo.H/c7-6-4-2-1-3-5-6;1-3(2)4;2*1-4(2)3;1-2;;/h1-5H;1-2H3;2*1-3H3;2H2,1H3;;/q;-1;;;;+1;/rC13H26MoNOPSi.C3H9P/c1-13(2)14(16-13,18-6,17(3,4)5)15-12-10-8-7-9-11-12;1-4(2)3/h7-11,14H,18H2,1-6H3;1-3H3">
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               </module>
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                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a34" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a37 a40" order="S"/>
                        <bond atomRefs2="a37 a39" order="S"/>
                        <bond atomRefs2="a38 a43" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a42" order="S"/>
                        <bond atomRefs2="a39 a44" order="S"/>
                        <bond atomRefs2="a40 a45" order="S"/>
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                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a50 a52" order="S"/>
                        <bond atomRefs2="a50 a53" order="S"/>
                        <bond atomRefs2="a50 a51" order="S"/>
                        <bond atomRefs2="a54 a56" order="S"/>
                        <bond atomRefs2="a54 a57" order="S"/>
                        <bond atomRefs2="a54 a55" order="S"/>
                     </bondArray>
                     <formula concise="C16H35MoNOP2Si">
                        <atomArray count="16 35 1 1 1 2 1" elementType="C H Mo N O P Si"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">408.15032199999973</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H5N.C3H6O.2C3H9P.CH5Si.Mo.H/c7-6-4-2-1-3-5-6;1-3(2)4;2*1-4(2)3;1-2;;/h1-5H;1-2H3;2*1-3H3;2H2,1H3;;/q;-1;;;;+1;/rC13H26MoNOPSi.C3H9P/c1-13(2)14(16-13,18-6,17(3,4)5)15-12-10-8-7-9-11-12;1-4(2)3/h7-11,14H,18H2,1-6H3;1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <atomArray count="16 35 1 1 1 2 1" elementType="C H Mo N O P Si"/>
                     </formula>
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                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H5N.C3H6O.2C3H9P.CH5Si.Mo.H/c7-6-4-2-1-3-5-6;1-3(2)4;2*1-4(2)3;1-2;;/h1-5H;1-2H3;2*1-3H3;2H2,1H3;;/q;-1;;;;+1;/rC13H26MoNOPSi.C3H9P/c1-13(2)14(16-13,18-6,17(3,4)5)15-12-10-8-7-9-11-12;1-4(2)3/h7-11,14H,18H2,1-6H3;1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Mo"
                              id="a1"
                              x3="0.581873"
                              y3="-0.018928"
                              z3="-0.129428"/>
                        <atom elementType="Si"
                              id="a2"
                              x3="0.91293"
                              y3="-0.348166"
                              z3="2.334422"/>
                        <atom elementType="P"
                              id="a3"
                              x3="-0.352993"
                              y3="2.337847"
                              z3="0.167199"/>
                        <atom elementType="P"
                              id="a4"
                              x3="0.982799"
                              y3="-2.475162"
                              z3="-0.349183"/>
                        <atom elementType="N"
                              id="a5"
                              x3="-1.153323"
                              y3="-0.406657"
                              z3="-0.273754"/>
                        <atom elementType="H"
                              id="a6"
                              x3="1.654147"
                              y3="1.063671"
                              z3="0.699634"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.104004"
                              y3="3.233736"
                              z3="-1.253499"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.526438"
                              y3="4.202238"
                              z3="-0.94303"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.909086"
                              y3="2.6060"
                              z3="-1.662231"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.359092"
                              y3="3.401342"
                              z3="-2.043508"/>
                        <atom elementType="C"
                              id="a11"
                              x3="0.722471"
                              y3="3.609564"
                              z3="0.938815"/>
                        <atom elementType="H"
                              id="a12"
                              x3="0.154383"
                              y3="4.530534"
                              z3="1.139423"/>
                        <atom elementType="H"
                              id="a13"
                              x3="1.578252"
                              y3="3.848636"
                              z3="0.296092"/>
                        <atom elementType="H"
                              id="a14"
                              x3="1.103489"
                              y3="3.205609"
                              z3="1.888444"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-1.753276"
                              y3="2.362001"
                              z3="1.34957"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-2.090907"
                              y3="3.395641"
                              z3="1.520891"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-1.424691"
                              y3="1.918914"
                              z3="2.300162"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-2.589328"
                              y3="1.766631"
                              z3="0.96108"/>
                        <atom elementType="C"
                              id="a19"
                              x3="0.817045"
                              y3="-2.95203"
                              z3="-2.107362"/>
                        <atom elementType="H"
                              id="a20"
                              x3="1.001866"
                              y3="-4.025923"
                              z3="-2.264258"/>
                        <atom elementType="H"
                              id="a21"
                              x3="1.531635"
                              y3="-2.356411"
                              z3="-2.692773"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-0.200254"
                              y3="-2.700641"
                              z3="-2.440575"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.615611"
                              y3="-3.162523"
                              z3="0.108134"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.701749"
                              y3="-4.225277"
                              z3="-0.165464"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.767319"
                              y3="-3.054489"
                              z3="1.191668"/>
                        <atom elementType="H"
                              id="a26"
                              x3="3.391893"
                              y3="-2.586123"
                              z3="-0.415365"/>
                        <atom elementType="C"
                              id="a27"
                              x3="-0.211945"
                              y3="-3.5609"
                              z3="0.499708"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-0.049357"
                              y3="-4.61946"
                              z3="0.246771"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-1.225327"
                              y3="-3.257213"
                              z3="0.199609"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-0.122062"
                              y3="-3.417006"
                              z3="1.585512"/>
                        <atom elementType="C"
                              id="a31"
                              x3="2.698966"
                              y3="-0.445876"
                              z3="2.99533"/>
                        <atom elementType="H"
                              id="a32"
                              x3="3.233618"
                              y3="0.502759"
                              z3="2.83468"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.28295"
                              y3="-1.242526"
                              z3="2.508905"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.686696"
                              y3="-0.653179"
                              z3="4.07683"/>
                        <atom elementType="H"
                              id="a35"
                              x3="0.27381"
                              y3="0.735885"
                              z3="3.175659"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.255701"
                              y3="-1.601741"
                              z3="2.879471"/>
                        <atom elementType="C"
                              id="a37"
                              x3="-2.510298"
                              y3="-0.406979"
                              z3="-0.292511"/>
                        <atom elementType="C"
                              id="a38"
                              x3="-4.619837"
                              y3="-0.030516"
                              z3="-1.446261"/>
                        <atom elementType="C"
                              id="a39"
                              x3="-3.229357"
                              y3="-0.023181"
                              z3="-1.445951"/>
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                              id="a40"
                              x3="-3.239804"
                              y3="-0.824742"
                              z3="0.843816"/>
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                              id="a41"
                              x3="-4.628682"
                              y3="-0.846003"
                              z3="0.821393"/>
                        <atom elementType="C"
                              id="a42"
                              x3="-5.330249"
                              y3="-0.442941"
                              z3="-0.317489"/>
                        <atom elementType="H"
                              id="a43"
                              x3="-5.158195"
                              y3="0.279391"
                              z3="-2.345881"/>
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                              id="a44"
                              x3="-2.6667"
                              y3="0.273356"
                              z3="-2.33405"/>
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                              id="a45"
                              x3="-2.680766"
                              y3="-1.121706"
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                        <atom elementType="H"
                              id="a46"
                              x3="-5.174371"
                              y3="-1.173972"
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                        <atom elementType="H"
                              id="a47"
                              x3="-6.422186"
                              y3="-0.455087"
                              z3="-0.326455"/>
                        <atom elementType="C"
                              id="a48"
                              x3="2.545421"
                              y3="0.942474"
                              z3="-0.934576"/>
                        <atom elementType="O"
                              id="a49"
                              x3="2.068805"
                              y3="-0.146024"
                              z3="-1.51616"/>
                        <atom elementType="C"
                              id="a50"
                              x3="2.46966"
                              y3="2.198371"
                              z3="-1.770303"/>
                        <atom elementType="H"
                              id="a51"
                              x3="3.257433"
                              y3="2.141502"
                              z3="-2.543844"/>
                        <atom elementType="H"
                              id="a52"
                              x3="2.65675"
                              y3="3.110879"
                              z3="-1.189178"/>
                        <atom elementType="H"
                              id="a53"
                              x3="1.502861"
                              y3="2.278292"
                              z3="-2.282066"/>
                        <atom elementType="C"
                              id="a54"
                              x3="3.859363"
                              y3="0.770797"
                              z3="-0.202508"/>
                        <atom elementType="H"
                              id="a55"
                              x3="3.858184"
                              y3="-0.144138"
                              z3="0.403121"/>
                        <atom elementType="H"
                              id="a56"
                              x3="4.074871"
                              y3="1.624398"
                              z3="0.456716"/>
                        <atom elementType="H"
                              id="a57"
                              x3="4.678347"
                              y3="0.694228"
                              z3="-0.940857"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a49" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a35" order="S"/>
                        <bond atomRefs2="a2 a31" order="S"/>
                        <bond atomRefs2="a2 a36" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a4 a23" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a27" order="S"/>
                        <bond atomRefs2="a5 a37" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a34" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a37 a40" order="S"/>
                        <bond atomRefs2="a37 a39" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a43" order="S"/>
                        <bond atomRefs2="a38 a42" order="S"/>
                        <bond atomRefs2="a39 a44" order="S"/>
                        <bond atomRefs2="a40 a45" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a41 a46" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a42 a47" order="S"/>
                        <bond atomRefs2="a48 a54" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a50 a52" order="S"/>
                        <bond atomRefs2="a50 a53" order="S"/>
                        <bond atomRefs2="a50 a51" order="S"/>
                        <bond atomRefs2="a54 a56" order="S"/>
                        <bond atomRefs2="a54 a57" order="S"/>
                        <bond atomRefs2="a54 a55" order="S"/>
                     </bondArray>
                     <formula concise="C16H35MoNOP2Si">
                        <atomArray count="16 35 1 1 1 2 1" elementType="C H Mo N O P Si"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">408.15032199999973</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H5N.C3H6O.2C3H9P.CH5Si.Mo.H/c7-6-4-2-1-3-5-6;1-3(2)4;2*1-4(2)3;1-2;;/h1-5H;1-2H3;2*1-3H3;2H2,1H3;;/q;-1;;;;+1;/rC13H26MoNOPSi.C3H9P/c1-13(2)14(16-13,18-6,17(3,4)5)15-12-10-8-7-9-11-12;1-4(2)3/h7-11,14H,18H2,1-6H3;1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:42,38,41,39,40,37,5;50,54,48,49;7,11,15,3;19,23,27,4;31,2;1;6/E:(2,3)(4,5);(1,2);2*(1,2,3);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1;3.3,4-1;;;2.3;;/rA:57nMoSiPP4N2HCHHHCHHHCHHHCHHHCHHHCHHHCHHHHHC3C3C3C3C3C3HHHHHCOCHHHCHHH/rB:s1;;s1;s1;s1;s3;s7;s7;s7;s3;s11;s11;s11;s3;s15;s15;s15;s4;s19;s19;s19;s4;s23;s23;s23;s4;s27;s27;s27;s2;s31;s31;s31;s2;s2;s5;;s37s38;s37;s40;s38s41;s38;s39;s40;s41;s42;s1;s1s48;s48;s50;s50;s50;s48;s54;s54;s54;/rC:.5819,-.0189,-.1294;.9129,-.3482,2.3344;-.353,2.3378,.1672;.9828,-2.4752,-.3492;-1.1533,-.4067,-.2738;1.6541,1.0637,.6996;-1.104,3.2337,-1.2535;-1.5264,4.2022,-.943;-1.9091,2.606,-1.6622;-.3591,3.4013,-2.0435;.7225,3.6096,.9388;.1544,4.5305,1.1394;1.5783,3.8486,.2961;1.1035,3.2056,1.8884;-1.7533,2.362,1.3496;-2.0909,3.3956,1.5209;-1.4247,1.9189,2.3002;-2.5893,1.7666,.9611;.817,-2.952,-2.1074;1.0019,-4.0259,-2.2643;1.5316,-2.3564,-2.6928;-.2003,-2.7006,-2.4406;2.6156,-3.1625,.1081;2.7017,-4.2253,-.1655;2.7673,-3.0545,1.1917;3.3919,-2.5861,-.4154;-.2119,-3.5609,.4997;-.0494,-4.6195,.2468;-1.2253,-3.2572,.1996;-.1221,-3.417,1.5855;2.699,-.4459,2.9953;3.2336,.5028,2.8347;3.283,-1.2425,2.5089;2.6867,-.6532,4.0768;.2738,.7359,3.1757;.2557,-1.6017,2.8795;-2.5103,-.407,-.2925;-4.6198,-.0305,-1.4463;-3.2294,-.0232,-1.446;-3.2398,-.8247,.8438;-4.6287,-.846,.8214;-5.3302,-.4429,-.3175;-5.1582,.2794,-2.3459;-2.6667,.2734,-2.334;-2.6808,-1.1217,1.7341;-5.1744,-1.174,1.7101;-6.4222,-.4551,-.3265;2.5454,.9425,-.9346;2.0688,-.146,-1.5162;2.4697,2.1984,-1.7703;3.2574,2.1415,-2.5438;2.6568,3.1109,-1.1892;1.5029,2.2783,-2.2821;3.8594,.7708,-.2025;3.8582,-.1441,.4031;4.0749,1.6244,.4567;4.6783,.6942,-.9409;/R:/0/N:50,54,19,23,27,31,42,38,41,39,40,37,48,1,5,49,4,2;7,11,15,3/E:(1,2)(3,4,5)(8,9)(10,11);(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.6,15.2,17.4;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Mo"
                              id="a1"
                              x3="0.582277"
                              y3="-0.028391"
                              z3="-0.123306"/>
                        <atom elementType="Si"
                              id="a2"
                              x3="0.930658"
                              y3="-0.347434"
                              z3="2.340622"/>
                        <atom elementType="P"
                              id="a3"
                              x3="-0.351377"
                              y3="2.328554"
                              z3="0.186813"/>
                        <atom elementType="P"
                              id="a4"
                              x3="0.981805"
                              y3="-2.48493"
                              z3="-0.334058"/>
                        <atom elementType="N"
                              id="a5"
                              x3="-1.152899"
                              y3="-0.41403"
                              z3="-0.271837"/>
                        <atom elementType="H"
                              id="a6"
                              x3="1.663924"
                              y3="1.062135"
                              z3="0.683689"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.098869"
                              y3="3.244552"
                              z3="-1.223092"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.521235"
                              y3="4.208713"
                              z3="-0.899288"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.9038"
                              y3="2.623416"
                              z3="-1.64213"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.352289"
                              y3="3.423397"
                              z3="-2.0089"/>
                        <atom elementType="C"
                              id="a11"
                              x3="0.730879"
                              y3="3.585837"
                              z3="0.972855"/>
                        <atom elementType="H"
                              id="a12"
                              x3="0.171411"
                              y3="4.512071"
                              z3="1.173515"/>
                        <atom elementType="H"
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                     <formula concise="C16H35MoNOP2Si">
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                              inline="InChI=1/C6H5N.C3H6O.2C3H9P.CH5Si.Mo.H/c7-6-4-2-1-3-5-6;1-3(2)4;2*1-4(2)3;1-2;;/h1-5H;1-2H3;2*1-3H3;2H2,1H3;;/q;-1;;;;+1;/rC13H26MoNOPSi.C3H9P/c1-13(2)14(16-13,18-6,17(3,4)5)15-12-10-8-7-9-11-12;1-4(2)3/h7-11,14H,18H2,1-6H3;1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                              x3="4.653914"
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                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a34" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a37 a39" order="S"/>
                        <bond atomRefs2="a37 a40" order="S"/>
                        <bond atomRefs2="a38 a43" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a42" order="S"/>
                        <bond atomRefs2="a39 a44" order="S"/>
                        <bond atomRefs2="a40 a45" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a41 a46" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a42 a47" order="S"/>
                        <bond atomRefs2="a48 a54" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a50 a53" order="S"/>
                        <bond atomRefs2="a50 a52" order="S"/>
                        <bond atomRefs2="a50 a51" order="S"/>
                        <bond atomRefs2="a54 a56" order="S"/>
                        <bond atomRefs2="a54 a57" order="S"/>
                        <bond atomRefs2="a54 a55" order="S"/>
                     </bondArray>
                     <formula concise="C16H35MoNOP2Si">
                        <atomArray count="16 35 1 1 1 2 1" elementType="C H Mo N O P Si"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">408.15032199999973</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H5N.C3H6O.2C3H9P.CH5Si.Mo.H/c7-6-4-2-1-3-5-6;1-3(2)4;2*1-4(2)3;1-2;;/h1-5H;1-2H3;2*1-3H3;2H2,1H3;;/q;-1;;;;+1;/rC13H26MoNOPSi.C3H9P/c1-13(2)14(16-13,18-6,17(3,4)5)15-12-10-8-7-9-11-12;1-4(2)3/h7-11,14H,18H2,1-6H3;1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              x3="-1.15339"
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                              x3="1.67435"
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                              z3="0.64632"/>
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                              y3="-0.19118"
                              z3="-1.507478"/>
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                              x3="2.339024"
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                              id="a52"
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                              y3="3.105523"
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                              y3="2.117988"
                              z3="-2.406154"/>
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                              y3="0.865077"
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                              y3="1.754669"
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                              id="a57"
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                     <formula concise="C16H35MoNOP2Si">
                        <atomArray count="16 35 1 1 1 2 1" elementType="C H Mo N O P Si"/>
                     </formula>
                     <property dictRef="cml:molmass">
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                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H5N.C3H6O.2C3H9P.CH5Si.Mo.H/c7-6-4-2-1-3-5-6;1-3(2)4;2*1-4(2)3;1-2;;/h1-5H;1-2H3;2*1-3H3;2H2,1H3;;/q;-1;;;;+1;/rC13H26MoNOPSi.C3H9P/c1-13(2)14(16-13,18-6,17(3,4)5)15-12-10-8-7-9-11-12;1-4(2)3/h7-11,14H,18H2,1-6H3;1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:42,38,41,39,40,37,5;50,54,48,49;7,11,15,3;19,23,27,4;31,2;1;6/E:(2,3)(4,5);(1,2);2*(1,2,3);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1;3.3,4-1;;;2.3;;/rA:57nMoSiPP4N2HCHHHCHHHCHHHCHHHCHHHCHHHCHHHHHC3C3C3C3C3C3HHHHHCOCHHHCHHH/rB:s1;;s1;s1;s1;s3;s7;s7;s7;s3;s11;s11;s11;s3;s15;s15;s15;s4;s19;s19;s19;s4;s23;s23;s23;s4;s27;s27;s27;s2;s31;s31;s31;s2;s2;s5;;s37s38;s37;s40;s38s41;s38;s39;s40;s41;s42;s1;s1s48;s48;s50;s50;s50;s48;s54;s54;s54;/rC:.5805,-.0532,-.1231;.9441,-.3547,2.3423;-.3488,2.3054,.2092;.9886,-2.5087,-.3152;-1.1534,-.4378,-.2839;1.6744,1.0521,.6463;-1.0622,3.272,-1.1852;-1.4865,4.2265,-.8364;-1.8618,2.6706,-1.6417;-.2986,3.4742,-1.9483;.7472,3.5222,1.0399;.2146,4.4669,1.2274;1.643,3.7265,.4401;1.0666,3.0903,2;-1.7658,2.321,1.3719;-2.0741,3.3563,1.5836;-1.467,1.827,2.3069;-2.6134,1.7706,.9441;.8452,-3.0122,-2.0677;1.0301,-4.0886,-2.2054;1.568,-2.4267,-2.6531;-.1673,-2.7642,-2.4178;2.6178,-3.1814,.1746;2.7161,-4.2457,-.0889;2.7495,-3.0637,1.2598;3.399,-2.6032,-.3397;-.2144,-3.5825,.5366;-.0444,-4.6452,.3071;-1.224,-3.288,.2153;-.1401,-3.4166,1.6205;2.7466,-.396,2.9651;3.2446,.5704,2.7921;3.345,-1.172,2.4629;2.7682,-.6039,4.0464;.2934,.7208,3.1861;.333,-1.6197,2.9143;-2.5098,-.4053,-.3219;-4.5912,.0546,-1.4967;-3.2011,.0257,-1.4756;-3.2671,-.8324,.7923;-4.6556,-.8164,.7491;-5.3292,-.367,-.3893;-5.1074,.401,-2.396;-2.6171,.3303,-2.3471;-2.73,-1.1652,1.6833;-5.223,-1.1516,1.6213;-6.4208,-.3504,-.4145;2.4985,.9422,-.9778;2.0658,-.1912,-1.5075;2.339,2.1566,-1.8629;3.1561,2.1506,-2.6077;2.412,3.1055,-1.315;1.3869,2.118,-2.4062;3.8353,.8651,-.2706;3.8916,-.0236,.3705;4.0218,1.7547,.349;4.6404,.799,-1.0246;/R:/0/N:50,54,19,23,27,31,42,38,41,39,40,37,48,1,5,49,4,2;7,11,15,3/E:(1,2)(3,4,5)(8,9)(10,11);(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.6,15.2,17.4;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Mo"
                              id="a1"
                              x3="0.578824"
                              y3="-0.064152"
                              z3="-0.125547"/>
                        <atom elementType="Si"
                              id="a2"
                              x3="0.953787"
                              y3="-0.365236"
                              z3="2.339026"/>
                        <atom elementType="P"
                              id="a3"
                              x3="-0.348408"
                              y3="2.294684"
                              z3="0.220447"/>
                        <atom elementType="P"
                              id="a4"
                              x3="0.991537"
                              y3="-2.51919"
                              z3="-0.308888"/>
                        <atom elementType="N"
                              id="a5"
                              x3="-1.155189"
                              y3="-0.446927"
                              z3="-0.28873"/>
                        <atom elementType="H"
                              id="a6"
                              x3="1.677294"
                              y3="1.045393"
                              z3="0.630249"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.05526"
                              y3="3.278802"
                              z3="-1.16536"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.478789"
                              y3="4.229934"
                              z3="-0.806406"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.854618"
                              y3="2.684717"
                              z3="-1.631597"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.288781"
                              y3="3.488496"
                              z3="-1.923327"/>
                        <atom elementType="C"
                              id="a11"
                              x3="0.755208"
                              y3="3.497742"
                              z3="1.061418"/>
                        <atom elementType="H"
                              id="a12"
                              x3="0.232642"
                              y3="4.448518"
                              z3="1.246513"/>
                        <atom elementType="H"
                              id="a13"
                              x3="1.658153"
                              y3="3.692009"
                              z3="0.468636"/>
                        <atom elementType="H"
                              id="a14"
                              x3="1.062512"
                              y3="3.060603"
                              z3="2.023038"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-1.766711"
                              y3="2.308763"
                              z3="1.381641"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-2.064673"
                              y3="3.344218"
                              z3="1.606981"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-1.474868"
                              y3="1.798816"
                              z3="2.31028"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-2.619211"
                              y3="1.773146"
                              z3="0.944742"/>
                        <atom elementType="C"
                              id="a19"
                              x3="0.875697"
                              y3="-3.033086"
                              z3="-2.060339"/>
                        <atom elementType="H"
                              id="a20"
                              x3="1.062927"
                              y3="-4.110308"
                              z3="-2.188685"/>
                        <atom elementType="H"
                              id="a21"
                              x3="1.607035"
                              y3="-2.450622"
                              z3="-2.6381"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-0.131278"
                              y3="-2.787675"
                              z3="-2.427712"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.612958"
                              y3="-3.188038"
                              z3="0.211127"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.716555"
                              y3="-4.253376"
                              z3="-0.045806"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.725794"
                              y3="-3.065236"
                              z3="1.297887"/>
                        <atom elementType="H"
                              id="a26"
                              x3="3.402644"
                              y3="-2.611739"
                              z3="-0.292323"/>
                        <atom elementType="C"
                              id="a27"
                              x3="-0.224201"
                              y3="-3.588135"
                              z3="0.530762"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-0.049284"
                              y3="-4.652301"
                              z3="0.31184"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-1.22857"
                              y3="-3.297047"
                              z3="0.190785"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-0.167055"
                              y3="-3.414085"
                              z3="1.614397"/>
                        <atom elementType="C"
                              id="a31"
                              x3="2.759756"
                              y3="-0.371599"
                              z3="2.953671"/>
                        <atom elementType="H"
                              id="a32"
                              x3="3.236078"
                              y3="0.605795"
                              z3="2.781017"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.371484"
                              y3="-1.132853"
                              z3="2.445023"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.791866"
                              y3="-0.582756"
                              z3="4.03401"/>
                        <atom elementType="H"
                              id="a35"
                              x3="0.285126"
                              y3="0.695931"
                              z3="3.186826"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.371399"
                              y3="-1.643207"
                              z3="2.912657"/>
                        <atom elementType="C"
                              id="a37"
                              x3="-2.511334"
                              y3="-0.403318"
                              z3="-0.328788"/>
                        <atom elementType="C"
                              id="a38"
                              x3="-4.586468"
                              y3="0.08481"
                              z3="-1.503185"/>
                        <atom elementType="C"
                              id="a39"
                              x3="-3.196773"
                              y3="0.042969"
                              z3="-1.480103"/>
                        <atom elementType="C"
                              id="a40"
                              x3="-3.274277"
                              y3="-0.832702"
                              z3="0.780587"/>
                        <atom elementType="C"
                              id="a41"
                              x3="-4.662523"
                              y3="-0.803522"
                              z3="0.735472"/>
                        <atom elementType="C"
                              id="a42"
                              x3="-5.330161"
                              y3="-0.338739"
                              z3="-0.400275"/>
                        <atom elementType="H"
                              id="a43"
                              x3="-5.098042"
                              y3="0.443036"
                              z3="-2.400503"/>
                        <atom elementType="H"
                              id="a44"
                              x3="-2.60843"
                              y3="0.349134"
                              z3="-2.348065"/>
                        <atom elementType="H"
                              id="a45"
                              x3="-2.741875"
                              y3="-1.177437"
                              z3="1.669864"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-5.234426"
                              y3="-1.140433"
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                        <atom elementType="H"
                              id="a47"
                              x3="-6.42154"
                              y3="-0.311814"
                              z3="-0.42697"/>
                        <atom elementType="C"
                              id="a48"
                              x3="2.483498"
                              y3="0.941359"
                              z3="-0.991935"/>
                        <atom elementType="O"
                              id="a49"
                              x3="2.062376"
                              y3="-0.2016"
                              z3="-1.51088"/>
                        <atom elementType="C"
                              id="a50"
                              x3="2.302288"
                              y3="2.147132"
                              z3="-1.885176"/>
                        <atom elementType="H"
                              id="a51"
                              x3="3.12434"
                              y3="2.15756"
                              z3="-2.624366"/>
                        <atom elementType="H"
                              id="a52"
                              x3="2.347513"
                              y3="3.100816"
                              z3="-1.342304"/>
                        <atom elementType="H"
                              id="a53"
                              x3="1.354685"
                              y3="2.081662"
                              z3="-2.433881"/>
                        <atom elementType="C"
                              id="a54"
                              x3="3.826268"
                              y3="0.886925"
                              z3="-0.29374"/>
                        <atom elementType="H"
                              id="a55"
                              x3="3.898335"
                              y3="0.004322"
                              z3="0.354171"/>
                        <atom elementType="H"
                              id="a56"
                              x3="4.005869"
                              y3="1.783834"
                              z3="0.317432"/>
                        <atom elementType="H"
                              id="a57"
                              x3="4.626661"
                              y3="0.825175"
                              z3="-1.052952"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a49" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a36" order="S"/>
                        <bond atomRefs2="a2 a31" order="S"/>
                        <bond atomRefs2="a2 a35" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a23" order="S"/>
                        <bond atomRefs2="a4 a27" order="S"/>
                        <bond atomRefs2="a5 a37" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a10" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a34" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a37 a39" order="S"/>
                        <bond atomRefs2="a37 a40" order="S"/>
                        <bond atomRefs2="a38 a43" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a42" order="S"/>
                        <bond atomRefs2="a39 a44" order="S"/>
                        <bond atomRefs2="a40 a45" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a41 a46" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a42 a47" order="S"/>
                        <bond atomRefs2="a48 a54" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a50 a52" order="S"/>
                        <bond atomRefs2="a50 a53" order="S"/>
                        <bond atomRefs2="a50 a51" order="S"/>
                        <bond atomRefs2="a54 a55" order="S"/>
                        <bond atomRefs2="a54 a56" order="S"/>
                        <bond atomRefs2="a54 a57" order="S"/>
                     </bondArray>
                     <formula concise="C16H35MoNOP2Si">
                        <atomArray count="16 35 1 1 1 2 1" elementType="C H Mo N O P Si"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">408.15032199999973</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H5N.C3H6O.2C3H9P.CH5Si.Mo.H/c7-6-4-2-1-3-5-6;1-3(2)4;2*1-4(2)3;1-2;;/h1-5H;1-2H3;2*1-3H3;2H2,1H3;;/q;-1;;;;+1;/rC13H26MoNOPSi.C3H9P/c1-13(2)14(16-13,18-6,17(3,4)5)15-12-10-8-7-9-11-12;1-4(2)3/h7-11,14H,18H2,1-6H3;1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:42,38,41,39,40,37,5;50,54,48,49;7,11,15,3;19,23,27,4;31,2;1;6/E:(2,3)(4,5);(1,2);2*(1,2,3);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1;3.3,4-1;;;2.3;;/rA:57nMoSiPP4N2HCHHHCHHHCHHHCHHHCHHHCHHHCHHHHHC3C3C3C3C3C3HHHHHCOCHHHCHHH/rB:s1;;s1;s1;s1;s3;s7;s7;s7;s3;s11;s11;s11;s3;s15;s15;s15;s4;s19;s19;s19;s4;s23;s23;s23;s4;s27;s27;s27;s2;s31;s31;s31;s2;s2;s5;;s37s38;s37;s40;s38s41;s38;s39;s40;s41;s42;s1;s1s48;s48;s50;s50;s50;s48;s54;s54;s54;/rC:.5788,-.0642,-.1255;.9538,-.3652,2.339;-.3484,2.2947,.2204;.9915,-2.5192,-.3089;-1.1552,-.4469,-.2887;1.6773,1.0454,.6302;-1.0553,3.2788,-1.1654;-1.4788,4.2299,-.8064;-1.8546,2.6847,-1.6316;-.2888,3.4885,-1.9233;.7552,3.4977,1.0614;.2326,4.4485,1.2465;1.6582,3.692,.4686;1.0625,3.0606,2.023;-1.7667,2.3088,1.3816;-2.0647,3.3442,1.607;-1.4749,1.7988,2.3103;-2.6192,1.7731,.9447;.8757,-3.0331,-2.0603;1.0629,-4.1103,-2.1887;1.607,-2.4506,-2.6381;-.1313,-2.7877,-2.4277;2.613,-3.188,.2111;2.7166,-4.2534,-.0458;2.7258,-3.0652,1.2979;3.4026,-2.6117,-.2923;-.2242,-3.5881,.5308;-.0493,-4.6523,.3118;-1.2286,-3.297,.1908;-.1671,-3.4141,1.6144;2.7598,-.3716,2.9537;3.2361,.6058,2.781;3.3715,-1.1329,2.445;2.7919,-.5828,4.034;.2851,.6959,3.1868;.3714,-1.6432,2.9127;-2.5113,-.4033,-.3288;-4.5865,.0848,-1.5032;-3.1968,.043,-1.4801;-3.2743,-.8327,.7806;-4.6625,-.8035,.7355;-5.3302,-.3387,-.4003;-5.098,.443,-2.4005;-2.6084,.3491,-2.3481;-2.7419,-1.1774,1.6699;-5.2344,-1.1404,1.6041;-6.4215,-.3118,-.427;2.4835,.9414,-.9919;2.0624,-.2016,-1.5109;2.3023,2.1471,-1.8852;3.1243,2.1576,-2.6244;2.3475,3.1008,-1.3423;1.3547,2.0817,-2.4339;3.8263,.8869,-.2937;3.8983,.0043,.3542;4.0059,1.7838,.3174;4.6267,.8252,-1.053;/R:/0/N:50,54,19,23,27,31,42,38,41,39,40,37,48,1,5,49,4,2;7,11,15,3/E:(1,2)(3,4,5)(8,9)(10,11);(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.6,15.2,17.4;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Mo"
                              id="a1"
                              x3="0.576686"
                              y3="-0.072721"
                              z3="-0.131511"/>
                        <atom elementType="Si"
                              id="a2"
                              x3="0.963013"
                              y3="-0.378323"
                              z3="2.331494"/>
                        <atom elementType="P"
                              id="a3"
                              x3="-0.349531"
                              y3="2.285538"
                              z3="0.228677"/>
                        <atom elementType="P"
                              id="a4"
                              x3="0.994885"
                              y3="-2.527526"
                              z3="-0.305916"/>
                        <atom elementType="N"
                              id="a5"
                              x3="-1.157708"
                              y3="-0.45395"
                              z3="-0.295064"/>
                        <atom elementType="H"
                              id="a6"
                              x3="1.677752"
                              y3="1.037991"
                              z3="0.617448"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.056983"
                              y3="3.281305"
                              z3="-1.148758"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.478482"
                              y3="4.230212"
                              z3="-0.781605"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.85812"
                              y3="2.692176"
                              z3="-1.618164"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.291632"
                              y3="3.495563"
                              z3="-1.90649"/>
                        <atom elementType="C"
                              id="a11"
                              x3="0.761265"
                              y3="3.480154"
                              z3="1.072564"/>
                        <atom elementType="H"
                              id="a12"
                              x3="0.245424"
                              y3="4.434588"
                              z3="1.257765"/>
                        <atom elementType="H"
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                              inline="InChI=1/C6H5N.C3H6O.2C3H9P.CH5Si.Mo.H/c7-6-4-2-1-3-5-6;1-3(2)4;2*1-4(2)3;1-2;;/h1-5H;1-2H3;2*1-3H3;2H2,1H3;;/q;-1;;;;+1;/rC13H26MoNOPSi.C3H9P/c1-13(2)14(16-13,18-6,17(3,4)5)15-12-10-8-7-9-11-12;1-4(2)3/h7-11,14H,18H2,1-6H3;1-3H3">
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                     </formula>
                  </molecule>
               </module>
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                              x3="1.317065"
                              y3="2.042622"
                              z3="-2.466754"/>
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                              y3="0.91214"
                              z3="-0.324045"/>
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                              x3="3.905016"
                              y3="0.036378"
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                              x3="3.985133"
                              y3="1.816898"
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                              x3="4.609591"
                              y3="0.856376"
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                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a23" order="S"/>
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                        <bond atomRefs2="a7 a9" order="S"/>
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                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a34" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a37 a39" order="S"/>
                        <bond atomRefs2="a37 a40" order="S"/>
                        <bond atomRefs2="a38 a43" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a42" order="S"/>
                        <bond atomRefs2="a39 a44" order="S"/>
                        <bond atomRefs2="a40 a45" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a41 a46" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a42 a47" order="S"/>
                        <bond atomRefs2="a48 a54" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a50 a52" order="S"/>
                        <bond atomRefs2="a50 a53" order="S"/>
                        <bond atomRefs2="a50 a51" order="S"/>
                        <bond atomRefs2="a54 a55" order="S"/>
                        <bond atomRefs2="a54 a56" order="S"/>
                        <bond atomRefs2="a54 a57" order="S"/>
                     </bondArray>
                     <formula concise="C16H35MoNOP2Si">
                        <atomArray count="16 35 1 1 1 2 1" elementType="C H Mo N O P Si"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">408.15032199999973</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H5N.C3H6O.2C3H9P.CH5Si.Mo.H/c7-6-4-2-1-3-5-6;1-3(2)4;2*1-4(2)3;1-2;;/h1-5H;1-2H3;2*1-3H3;2H2,1H3;;/q;-1;;;;+1;/rC13H26MoNOPSi.C3H9P/c1-13(2)14(16-13,18-6,17(3,4)5)15-12-10-8-7-9-11-12;1-4(2)3/h7-11,14H,18H2,1-6H3;1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:42,38,41,39,40,37,5;50,54,48,49;7,11,15,3;19,23,27,4;31,2;1;6/E:(2,3)(4,5);(1,2);2*(1,2,3);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1;3.3,4-1;;;2.3;;/rA:57nMoSiPP4N2HCHHHCHHHCHHHCHHHCHHHCHHHCHHHHHC3C3C3C3C3C3HHHHHCOCHHHCHHH/rB:s1;;s1;s1;s1;s3;s7;s7;s7;s3;s11;s11;s11;s3;s15;s15;s15;s4;s19;s19;s19;s4;s23;s23;s23;s4;s27;s27;s27;s2;s31;s31;s31;s2;s2;s5;;s37s38;s37;s40;s38s41;s38;s39;s40;s41;s42;s1;s1s48;s48;s50;s50;s50;s48;s54;s54;s54;/rC:.5757,-.0777,-.1341;.9607,-.3778,2.3299;-.35,2.2803,.2314;.9996,-2.5319,-.3016;-1.1579,-.4597,-.3023;1.6784,1.035,.6091;-1.0486,3.2878,-1.1422;-1.4708,4.2343,-.7695;-1.8481,2.7037,-1.6205;-.279,3.5072,-1.8941;.764,3.4646,1.0859;.2559,4.4241,1.2664;1.677,3.6433,.5032;1.0536,3.0215,2.0502;-1.77,2.2922,1.3906;-2.052,3.3274,1.6366;-1.4888,1.7586,2.3091;-2.6297,1.7796,.9404;.9251,-3.0636,-2.05;1.118,-4.1415,-2.1631;1.6674,-2.4846,-2.617;-.0738,-2.8249,-2.4429;2.6094,-3.1938,.262;2.7195,-4.2611,.0164;2.6965,-3.0619,1.3501;3.4107,-2.6215,-.2275;-.2332,-3.5944,.5211;-.0507,-4.6605,.3182;-1.2299,-3.3093,.1547;-.2007,-3.4083,1.6037;2.7687,-.346,2.9378;3.2213,.643,2.7667;3.3948,-1.0905,2.4218;2.8119,-.5613,4.0169;.2708,.6659,3.1822;.4096,-1.6703,2.9027;-2.5139,-.4007,-.3395;-4.5846,.1296,-1.5033;-3.1956,.0685,-1.4838;-3.2801,-.8342,.7657;-4.6679,-.7856,.7243;-5.3316,-.2974,-.4039;-5.0932,.506,-2.3949;-2.6048,.3776,-2.3491;-2.7507,-1.1968,1.6497;-5.2425,-1.1255,1.59;-6.4226,-.2551,-.4276;2.4654,.9403,-1.0123;2.0587,-.2126,-1.5203;2.2586,2.1378,-1.9117;3.086,2.1706,-2.6442;2.2707,3.0942,-1.3714;1.3171,2.0426,-2.4668;3.8144,.9121,-.324;3.905,.0364,.3308;3.9851,1.8169,.2781;4.6096,.8564,-1.0891;/R:/0/N:50,54,19,23,27,31,42,38,41,39,40,37,48,1,5,49,4,2;7,11,15,3/E:(1,2)(3,4,5)(8,9)(10,11);(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.6,15.2,17.4;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              x3="0.57335"
                              y3="-0.076784"
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                              y3="-0.38743"
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                              x3="-0.35093"
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                              z3="0.225397"/>
                        <atom elementType="P"
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                              x3="1.001661"
                              y3="-2.531323"
                              z3="-0.310207"/>
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                              x3="-1.160717"
                              y3="-0.457599"
                              z3="-0.314443"/>
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                              id="a6"
                              x3="1.67438"
                              y3="1.030135"
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                              x3="-1.053022"
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                              x3="2.594783"
                              y3="-3.196857"
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                              x3="-2.732203"
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                              x3="-5.224599"
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                              x3="-6.426444"
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                              x3="2.468405"
                              y3="0.940089"
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                        <atom elementType="O"
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                              x3="2.057078"
                              y3="-0.207155"
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                        <atom elementType="C"
                              id="a50"
                              x3="2.270484"
                              y3="2.145863"
                              z3="-1.907056"/>
                        <atom elementType="H"
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                              x3="3.095275"
                              y3="2.174975"
                              z3="-2.642734"/>
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                              id="a52"
                              x3="2.296483"
                              y3="3.097483"
                              z3="-1.358808"/>
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                              id="a53"
                              x3="1.325598"
                              y3="2.066758"
                              z3="-2.459005"/>
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                              id="a54"
                              x3="3.815879"
                              y3="0.900707"
                              z3="-0.326202"/>
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                              id="a55"
                              x3="3.901067"
                              y3="0.020664"
                              z3="0.323516"/>
                        <atom elementType="H"
                              id="a56"
                              x3="3.990308"
                              y3="1.800754"
                              z3="0.281896"/>
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                              id="a57"
                              x3="4.612191"
                              y3="0.845597"
                              z3="-1.090131"/>
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                        <bond atomRefs2="a38 a39" order="S"/>
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                     <formula concise="C16H35MoNOP2Si">
                        <atomArray count="16 35 1 1 1 2 1" elementType="C H Mo N O P Si"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">408.15032199999973</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H5N.C3H6O.2C3H9P.CH5Si.Mo.H/c7-6-4-2-1-3-5-6;1-3(2)4;2*1-4(2)3;1-2;;/h1-5H;1-2H3;2*1-3H3;2H2,1H3;;/q;-1;;;;+1;/rC13H26MoNOPSi.C3H9P/c1-13(2)14(16-13,18-6,17(3,4)5)15-12-10-8-7-9-11-12;1-4(2)3/h7-11,14H,18H2,1-6H3;1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Mo"
                              id="a1"
                              x3="0.575598"
                              y3="-0.075876"
                              z3="-0.134494"/>
                        <atom elementType="Si"
                              id="a2"
                              x3="0.962522"
                              y3="-0.37982"
                              z3="2.328739"/>
                        <atom elementType="P"
                              id="a3"
                              x3="-0.350562"
                              y3="2.281956"
                              z3="0.230179"/>
                        <atom elementType="P"
                              id="a4"
                              x3="0.998491"
                              y3="-2.530289"
                              z3="-0.303786"/>
                        <atom elementType="N"
                              id="a5"
                              x3="-1.158496"
                              y3="-0.457467"
                              z3="-0.299842"/>
                        <atom elementType="H"
                              id="a6"
                              x3="1.677452"
                              y3="1.035369"
                              z3="0.612139"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.055383"
                              y3="3.283731"
                              z3="-1.144377"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.477217"
                              y3="4.231112"
                              z3="-0.773686"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.855992"
                              y3="2.696889"
                              z3="-1.617513"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.288901"
                              y3="3.501067"
                              z3="-1.900024"/>
                        <atom elementType="C"
                              id="a11"
                              x3="0.762827"
                              y3="3.471572"
                              z3="1.077834"/>
                        <atom elementType="H"
                              id="a12"
                              x3="0.251365"
                              y3="4.428888"
                              z3="1.260308"/>
                        <atom elementType="H"
                              id="a13"
                              x3="1.671522"
                              y3="3.654055"
                              z3="0.489723"/>
                        <atom elementType="H"
                              id="a14"
                              x3="1.05988"
                              y3="3.030727"
                              z3="2.040974"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-1.767107"
                              y3="2.293449"
                              z3="1.393577"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-2.051314"
                              y3="3.328573"
                              z3="1.637416"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-1.481634"
                              y3="1.763248"
                              z3="2.312741"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-2.626741"
                              y3="1.777089"
                              z3="0.947519"/>
                        <atom elementType="C"
                              id="a19"
                              x3="0.929498"
                              y3="-3.060859"
                              z3="-2.052771"/>
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                              id="a20"
                              x3="1.121871"
                              y3="-4.138865"
                              z3="-2.165844"/>
                        <atom elementType="H"
                              id="a21"
                              x3="1.674185"
                              y3="-2.48208"
                              z3="-2.616954"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-0.067905"
                              y3="-2.821231"
                              z3="-2.44898"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.605274"
                              y3="-3.194833"
                              z3="0.265275"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.714654"
                              y3="-4.26218"
                              z3="0.019288"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.688316"
                              y3="-3.063948"
                              z3="1.353784"/>
                        <atom elementType="H"
                              id="a26"
                              x3="3.409528"
                              y3="-2.623654"
                              z3="-0.220742"/>
                        <atom elementType="C"
                              id="a27"
                              x3="-0.238406"
                              y3="-3.592035"
                              z3="0.513812"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-0.055938"
                              y3="-4.658205"
                              z3="0.311423"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-1.233481"
                              y3="-3.30606"
                              z3="0.143704"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-0.209795"
                              y3="-3.406146"
                              z3="1.59661"/>
                        <atom elementType="C"
                              id="a31"
                              x3="2.770153"
                              y3="-0.344529"
                              z3="2.937575"/>
                        <atom elementType="H"
                              id="a32"
                              x3="3.22061"
                              y3="0.645708"
                              z3="2.76834"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.398404"
                              y3="-1.086819"
                              z3="2.421083"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.812854"
                              y3="-0.561319"
                              z3="4.016435"/>
                        <atom elementType="H"
                              id="a35"
                              x3="0.269551"
                              y3="0.660401"
                              z3="3.18258"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.415002"
                              y3="-1.67493"
                              z3="2.899055"/>
                        <atom elementType="C"
                              id="a37"
                              x3="-2.514464"
                              y3="-0.400255"
                              z3="-0.337094"/>
                        <atom elementType="C"
                              id="a38"
                              x3="-4.586029"
                              y3="0.125132"
                              z3="-1.501684"/>
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                              id="a39"
                              x3="-3.196883"
                              y3="0.065998"
                              z3="-1.482196"/>
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                              id="a40"
                              x3="-3.280125"
                              y3="-0.833001"
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                              id="a41"
                              x3="-4.668016"
                              y3="-0.786425"
                              z3="0.727402"/>
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                              id="a42"
                              x3="-5.33241"
                              y3="-0.300973"
                              z3="-0.401584"/>
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                              id="a43"
                              x3="-5.09512"
                              y3="0.499191"
                              z3="-2.393937"/>
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                              id="a44"
                              x3="-2.606607"
                              y3="0.374205"
                              z3="-2.348112"/>
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                              id="a45"
                              x3="-2.750175"
                              y3="-1.193528"
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                              id="a46"
                              x3="-5.242102"
                              y3="-1.125716"
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                        <atom elementType="H"
                              id="a47"
                              x3="-6.423431"
                              y3="-0.260216"
                              z3="-0.425339"/>
                        <atom elementType="C"
                              id="a48"
                              x3="2.467598"
                              y3="0.940308"
                              z3="-1.01046"/>
                        <atom elementType="O"
                              id="a49"
                              x3="2.056968"
                              y3="-0.209521"
                              z3="-1.522302"/>
                        <atom elementType="C"
                              id="a50"
                              x3="2.266083"
                              y3="2.141664"
                              z3="-1.905766"/>
                        <atom elementType="H"
                              id="a51"
                              x3="3.090514"
                              y3="2.169638"
                              z3="-2.641871"/>
                        <atom elementType="H"
                              id="a52"
                              x3="2.288931"
                              y3="3.096177"
                              z3="-1.362537"/>
                        <atom elementType="H"
                              id="a53"
                              x3="1.321429"
                              y3="2.056441"
                              z3="-2.457137"/>
                        <atom elementType="C"
                              id="a54"
                              x3="3.816259"
                              y3="0.904916"
                              z3="-0.321988"/>
                        <atom elementType="H"
                              id="a55"
                              x3="3.903564"
                              y3="0.026801"
                              z3="0.330095"/>
                        <atom elementType="H"
                              id="a56"
                              x3="3.990287"
                              y3="1.80708"
                              z3="0.283101"/>
                        <atom elementType="H"
                              id="a57"
                              x3="4.611405"
                              y3="0.848568"
                              z3="-1.087024"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a49" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a36" order="S"/>
                        <bond atomRefs2="a2 a31" order="S"/>
                        <bond atomRefs2="a2 a35" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a23" order="S"/>
                        <bond atomRefs2="a4 a27" order="S"/>
                        <bond atomRefs2="a5 a37" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a10" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a34" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a37 a39" order="S"/>
                        <bond atomRefs2="a37 a40" order="S"/>
                        <bond atomRefs2="a38 a43" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a42" order="S"/>
                        <bond atomRefs2="a39 a44" order="S"/>
                        <bond atomRefs2="a40 a45" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a41 a46" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a42 a47" order="S"/>
                        <bond atomRefs2="a48 a54" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a50 a52" order="S"/>
                        <bond atomRefs2="a50 a53" order="S"/>
                        <bond atomRefs2="a50 a51" order="S"/>
                        <bond atomRefs2="a54 a55" order="S"/>
                        <bond atomRefs2="a54 a56" order="S"/>
                        <bond atomRefs2="a54 a57" order="S"/>
                     </bondArray>
                     <formula concise="C16H35MoNOP2Si">
                        <atomArray count="16 35 1 1 1 2 1" elementType="C H Mo N O P Si"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">408.15032199999973</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H5N.C3H6O.2C3H9P.CH5Si.Mo.H/c7-6-4-2-1-3-5-6;1-3(2)4;2*1-4(2)3;1-2;;/h1-5H;1-2H3;2*1-3H3;2H2,1H3;;/q;-1;;;;+1;/rC13H26MoNOPSi.C3H9P/c1-13(2)14(16-13,18-6,17(3,4)5)15-12-10-8-7-9-11-12;1-4(2)3/h7-11,14H,18H2,1-6H3;1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:42,38,41,39,40,37,5;50,54,48,49;7,11,15,3;19,23,27,4;31,2;1;6/E:(2,3)(4,5);(1,2);2*(1,2,3);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1;3.3,4-1;;;2.3;;/rA:57nMoSiPP4N2HCHHHCHHHCHHHCHHHCHHHCHHHCHHHHHC3C3C3C3C3C3HHHHHCOCHHHCHHH/rB:s1;;s1;s1;s1;s3;s7;s7;s7;s3;s11;s11;s11;s3;s15;s15;s15;s4;s19;s19;s19;s4;s23;s23;s23;s4;s27;s27;s27;s2;s31;s31;s31;s2;s2;s5;;s37s38;s37;s40;s38s41;s38;s39;s40;s41;s42;s1;s1s48;s48;s50;s50;s50;s48;s54;s54;s54;/rC:.5756,-.0759,-.1345;.9625,-.3798,2.3287;-.3506,2.282,.2302;.9985,-2.5303,-.3038;-1.1585,-.4575,-.2998;1.6775,1.0354,.6121;-1.0554,3.2837,-1.1444;-1.4772,4.2311,-.7737;-1.856,2.6969,-1.6175;-.2889,3.5011,-1.9;.7628,3.4716,1.0778;.2514,4.4289,1.2603;1.6715,3.6541,.4897;1.0599,3.0307,2.041;-1.7671,2.2934,1.3936;-2.0513,3.3286,1.6374;-1.4816,1.7632,2.3127;-2.6267,1.7771,.9475;.9295,-3.0609,-2.0528;1.1219,-4.1389,-2.1658;1.6742,-2.4821,-2.617;-.0679,-2.8212,-2.449;2.6053,-3.1948,.2653;2.7147,-4.2622,.0193;2.6883,-3.0639,1.3538;3.4095,-2.6237,-.2207;-.2384,-3.592,.5138;-.0559,-4.6582,.3114;-1.2335,-3.3061,.1437;-.2098,-3.4061,1.5966;2.7702,-.3445,2.9376;3.2206,.6457,2.7683;3.3984,-1.0868,2.4211;2.8129,-.5613,4.0164;.2696,.6604,3.1826;.415,-1.6749,2.8991;-2.5145,-.4003,-.3371;-4.586,.1251,-1.5017;-3.1969,.066,-1.4822;-3.2801,-.833,.7689;-4.668,-.7864,.7274;-5.3324,-.301,-.4016;-5.0951,.4992,-2.3939;-2.6066,.3742,-2.3481;-2.7502,-1.1935,1.6534;-5.2421,-1.1257,1.5937;-6.4234,-.2602,-.4253;2.4676,.9403,-1.0105;2.057,-.2095,-1.5223;2.2661,2.1417,-1.9058;3.0905,2.1696,-2.6419;2.2889,3.0962,-1.3625;1.3214,2.0564,-2.4571;3.8163,.9049,-.322;3.9036,.0268,.3301;3.9903,1.8071,.2831;4.6114,.8486,-1.087;/R:/0/N:50,54,19,23,27,31,42,38,41,39,40,37,48,1,5,49,4,2;7,11,15,3/E:(1,2)(3,4,5)(8,9)(10,11);(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.6,15.2,17.4;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Mo"
                              id="a1"
                              x3="0.575502"
                              y3="-0.076094"
                              z3="-0.135445"/>
                        <atom elementType="Si"
                              id="a2"
                              x3="0.960569"
                              y3="-0.38076"
                              z3="2.327925"/>
                        <atom elementType="P"
                              id="a3"
                              x3="-0.350137"
                              y3="2.282012"
                              z3="0.228764"/>
                        <atom elementType="P"
                              id="a4"
                              x3="0.998774"
                              y3="-2.530448"
                              z3="-0.305056"/>
                        <atom elementType="N"
                              id="a5"
                              x3="-1.158503"
                              y3="-0.457673"
                              z3="-0.301337"/>
                        <atom elementType="H"
                              id="a6"
                              x3="1.677334"
                              y3="1.035093"
                              z3="0.611308"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.052831"
                              y3="3.284915"
                              z3="-1.146065"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.474586"
                              y3="4.232311"
                              z3="-0.775322"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.853219"
                              y3="2.698769"
                              z3="-1.620442"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.285357"
                              y3="3.502302"
                              z3="-1.900682"/>
                        <atom elementType="C"
                              id="a11"
                              x3="0.763189"
                              y3="3.47036"
                              z3="1.078355"/>
                        <atom elementType="H"
                              id="a12"
                              x3="0.252265"
                              y3="4.427965"
                              z3="1.260817"/>
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                              inline="InChI=1/C6H5N.C3H6O.2C3H9P.CH5Si.Mo.H/c7-6-4-2-1-3-5-6;1-3(2)4;2*1-4(2)3;1-2;;/h1-5H;1-2H3;2*1-3H3;2H2,1H3;;/q;-1;;;;+1;/rC13H26MoNOPSi.C3H9P/c1-13(2)14(16-13,18-6,17(3,4)5)15-12-10-8-7-9-11-12;1-4(2)3/h7-11,14H,18H2,1-6H3;1-3H3">
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                     </formula>
                  </molecule>
               </module>
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                              id="a52"
                              x3="2.287757"
                              y3="3.096133"
                              z3="-1.363606"/>
                        <atom elementType="H"
                              id="a53"
                              x3="1.321777"
                              y3="2.055201"
                              z3="-2.458388"/>
                        <atom elementType="C"
                              id="a54"
                              x3="3.816191"
                              y3="0.905378"
                              z3="-0.321928"/>
                        <atom elementType="H"
                              id="a55"
                              x3="3.903509"
                              y3="0.027424"
                              z3="0.330375"/>
                        <atom elementType="H"
                              id="a56"
                              x3="3.98987"
                              y3="1.807714"
                              z3="0.283008"/>
                        <atom elementType="H"
                              id="a57"
                              x3="4.611539"
                              y3="0.849034"
                              z3="-1.086752"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a49" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a36" order="S"/>
                        <bond atomRefs2="a2 a31" order="S"/>
                        <bond atomRefs2="a2 a35" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a23" order="S"/>
                        <bond atomRefs2="a4 a27" order="S"/>
                        <bond atomRefs2="a5 a37" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a10" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a34" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a37 a39" order="S"/>
                        <bond atomRefs2="a37 a40" order="S"/>
                        <bond atomRefs2="a38 a43" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a42" order="S"/>
                        <bond atomRefs2="a39 a44" order="S"/>
                        <bond atomRefs2="a40 a45" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a41 a46" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a42 a47" order="S"/>
                        <bond atomRefs2="a48 a54" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a50 a52" order="S"/>
                        <bond atomRefs2="a50 a53" order="S"/>
                        <bond atomRefs2="a50 a51" order="S"/>
                        <bond atomRefs2="a54 a55" order="S"/>
                        <bond atomRefs2="a54 a56" order="S"/>
                        <bond atomRefs2="a54 a57" order="S"/>
                     </bondArray>
                     <formula concise="C16H35MoNOP2Si">
                        <atomArray count="16 35 1 1 1 2 1" elementType="C H Mo N O P Si"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">408.15032199999973</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C6H5N.C3H6O.2C3H9P.CH5Si.Mo.H/c7-6-4-2-1-3-5-6;1-3(2)4;2*1-4(2)3;1-2;;/h1-5H;1-2H3;2*1-3H3;2H2,1H3;;/q;-1;;;;+1;/rC13H26MoNOPSi.C3H9P/c1-13(2)14(16-13,18-6,17(3,4)5)15-12-10-8-7-9-11-12;1-4(2)3/h7-11,14H,18H2,1-6H3;1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:42,38,41,39,40,37,5;50,54,48,49;7,11,15,3;19,23,27,4;31,2;1;6/E:(2,3)(4,5);(1,2);2*(1,2,3);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1;3.3,4-1;;;2.3;;/rA:57nMoSiPP4N2HCHHHCHHHCHHHCHHHCHHHCHHHCHHHHHC3C3C3C3C3C3HHHHHCOCHHHCHHH/rB:s1;;s1;s1;s1;s3;s7;s7;s7;s3;s11;s11;s11;s3;s15;s15;s15;s4;s19;s19;s19;s4;s23;s23;s23;s4;s27;s27;s27;s2;s31;s31;s31;s2;s2;s5;;s37s38;s37;s40;s38s41;s38;s39;s40;s41;s42;s1;s1s48;s48;s50;s50;s50;s48;s54;s54;s54;/rC:.5756,-.076,-.1351;.9614,-.3804,2.3282;-.3503,2.2819,.2294;.9987,-2.5304,-.3045;-1.1585,-.4576,-.3009;1.6774,1.0352,.6115;-1.0538,3.2846,-1.1452;-1.4756,4.2319,-.7743;-1.8543,2.6982,-1.6191;-.2867,3.502,-1.9002;.7631,3.4707,1.0784;.2521,4.4282,1.2608;1.6725,3.6529,.4911;1.0592,3.0292,2.0415;-1.7676,2.2939,1.392;-2.0513,3.3291,1.636;-1.483,1.7631,2.3111;-2.6273,1.7782,.9452;.9319,-3.0611,-2.0535;1.1246,-4.139,-2.1663;1.6772,-2.4822,-2.6168;-.065,-2.8217,-2.451;2.6047,-3.1949,.2667;2.7144,-4.2623,.0209;2.6864,-3.0639,1.3553;3.4096,-2.6238,-.2184;-.2392,-3.5922,.5116;-.0564,-4.6583,.3096;-1.2339,-3.3063,.1402;-.212,-3.4061,1.5944;2.7687,-.3437,2.9379;3.2186,.6468,2.7686;3.3976,-1.0857,2.4219;2.8111,-.5601,4.0169;.2669,.6588,3.1819;.4149,-1.6763,2.8978;-2.5145,-.4004,-.3368;-4.5872,.1254,-1.4993;-3.198,.0661,-1.4812;-3.2791,-.8333,.7699;-4.667,-.7867,.7297;-5.3325,-.3009,-.3985;-5.0971,.4996,-2.3909;-2.6086,.3746,-2.3476;-2.7483,-1.1941,1.6537;-5.2402,-1.1261,1.5965;-6.4235,-.2601,-.4212;2.4677,.9403,-1.0107;2.0574,-.2096,-1.5225;2.266,2.1414,-1.9064;3.0909,2.1697,-2.642;2.2878,3.0961,-1.3636;1.3218,2.0552,-2.4584;3.8162,.9054,-.3219;3.9035,.0274,.3304;3.9899,1.8077,.283;4.6115,.849,-1.0868;/R:/0/N:50,54,19,23,27,31,42,38,41,39,40,37,48,1,5,49,4,2;7,11,15,3/E:(1,2)(3,4,5)(8,9)(10,11);(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.6,15.2,17.4;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1799.158501863615</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1799.160583660491</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1799.160749121511</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1799.160824193304</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1799.160884748648</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1799.160929301838</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1799.160962622780</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1799.160992133567</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1799.161023199835</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1799.161063521582</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1799.161117349712</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1799.161192778878</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1799.161255007344</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1799.161290670829</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1799.161300074032</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1799.161296915024</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1799.161280210138</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1799.161299256752</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1799.161298243562</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1799.161298553555</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="57">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="57">Mo Si P P N H C H H H C H H H C H H H C H H H C H H H C H H H C H H H H H C C C C C C H H H H H C O C H H H C H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="57">-1.149494 0.454684 0.819416 0.834080 -0.071694 0.064971 -0.210030 0.032579 0.045227 0.036605 -0.205930 0.032692 0.034926 0.049408 -0.194856 0.029533 0.048582 0.047691 -0.201248 0.029819 0.051342 0.048107 -0.208609 0.033806 0.042018 0.045015 -0.200955 0.031229 0.051283 0.044813 -0.265823 0.032452 0.027674 0.036525 -0.107456 -0.109855 -0.004122 -0.033627 -0.051812 -0.038690 -0.031164 -0.055955 0.033168 0.035888 0.043775 0.034297 0.031231 0.050861 -0.179212 -0.067189 0.040912 0.030510 0.037822 -0.065312 0.039424 0.035293 0.035375</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="57">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="57">Mo Si P P N H C H H H C H H H C H H H C H H H C H H H C H H H C H H H H H C C C C C C H H H H H C O C H H H C H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="57">14.0364 13.7617 14.8802 14.8583 7.3763 0.9368 6.1891 0.9364 0.9091 0.9193 6.1868 0.9350 0.9303 0.8912 6.1864 0.9427 0.8949 0.8904 6.1945 0.9391 0.8887 0.9058 6.2001 0.9328 0.9117 0.9020 6.1868 0.9390 0.8910 0.9058 6.3297 0.9383 0.9442 0.9326 1.0931 1.1090 5.9760 6.0285 6.0308 6.0196 6.0287 6.0213 0.9808 0.9875 0.9688 0.9787 0.9815 6.1336 8.4203 5.9583 0.9514 0.9523 0.9541 5.9637 0.9497 0.9516 0.9574</array>
                     <array dataType="xsd:double" dictRef="o:za" size="57">14.0000 14.0000 15.0000 15.0000 7.0000 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 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 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 8.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="57">-0.0364 0.2383 0.1198 0.1417 -0.3763 0.0632 -0.1891 0.0636 0.0909 0.0807 -0.1868 0.0650 0.0697 0.1088 -0.1864 0.0573 0.1051 0.1096 -0.1945 0.0609 0.1113 0.0942 -0.2001 0.0672 0.0883 0.0980 -0.1868 0.0610 0.1090 0.0942 -0.3297 0.0617 0.0558 0.0674 -0.0931 -0.1090 0.0240 -0.0285 -0.0308 -0.0196 -0.0287 -0.0213 0.0192 0.0125 0.0312 0.0213 0.0185 -0.1336 -0.4203 0.0417 0.0486 0.0477 0.0459 0.0363 0.0503 0.0484 0.0426</array>
                     <array dataType="xsd:double" dictRef="o:va" size="57">6.4508 4.0043 3.9446 3.9724 3.1874 0.9546 3.8785 0.9883 0.9952 0.9989 3.8919 0.9889 1.0065 0.9809 3.8909 0.9882 0.9992 0.9881 3.8916 0.9856 0.9860 0.9913 3.8943 0.9871 0.9949 0.9907 3.8949 0.9857 0.9915 1.0027 3.8959 0.9794 0.9888 0.9736 0.9523 0.9540 3.9651 3.8354 3.8500 3.8683 3.8368 3.8204 0.9810 0.9920 0.9908 0.9811 0.9819 4.0774 2.0818 3.8633 0.9905 0.9889 1.0047 3.8598 1.0086 0.9867 0.9887</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="57">6.4508 4.0043 3.9446 3.9724 3.1874 0.9546 3.8785 0.9883 0.9952 0.9989 3.8919 0.9889 1.0065 0.9809 3.8909 0.9882 0.9992 0.9881 3.8916 0.9856 0.9860 0.9913 3.8943 0.9871 0.9949 0.9907 3.8949 0.9857 0.9915 1.0027 3.8959 0.9794 0.9888 0.9736 0.9523 0.9540 3.9651 3.8354 3.8500 3.8683 3.8368 3.8204 0.9810 0.9920 0.9908 0.9811 0.9819 4.0774 2.0818 3.8633 0.9905 0.9889 1.0047 3.8598 1.0086 0.9867 0.9887</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="57">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 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="60">0.9468 0.6427 0.5970 1.7591 0.5694 0.5410 0.8854 0.1147 0.9798 0.8852 0.8905 0.9988 1.0142 1.0303 1.0207 1.0224 1.0311 1.1274 0.2124 0.9485 0.9545 0.9605 0.9482 0.9581 0.9522 0.9490 0.9499 0.9505 0.9513 0.9579 0.9568 0.9482 0.9594 0.9506 0.9500 0.9497 0.9521 0.9617 0.9614 0.9551 1.3250 1.3247 1.3853 1.3751 0.9792 0.9873 1.3975 0.9842 1.3664 0.9794 0.9862 1.0795 1.0363 1.0277 0.9391 0.9487 0.9465 0.9486 0.9580 0.9467</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="60">0 1 0 2 0 3 0 4 0 5 0 47 0 48 1 5 1 30 1 34 1 35 2 6 2 10 2 14 3 18 3 22 3 26 4 36 5 47 6 7 6 8 6 9 10 11 10 12 10 13 14 15 14 16 14 17 18 19 18 20 18 21 22 23 22 24 22 25 26 27 26 28 26 29 30 31 30 32 30 33 36 38 36 39 37 38 37 41 37 42 38 43 39 40 39 44 40 41 40 45 41 46 47 48 47 49 47 53 49 50 49 51 49 52 53 54 53 55 53 56</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="57">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="57">Mo Si P P N H C H H H C H H H C H H H C H H H C H H H C H H H C H H H H H C C C C C C H H H H H C O C H H H C H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="57">-0.036381 0.238325 0.119826 0.141745 -0.376292 0.063172 -0.189130 0.063597 0.090912 0.080682 -0.186757 0.064991 0.069672 0.108770 -0.186420 0.057258 0.105093 0.109569 -0.194529 0.060901 0.111321 0.094171 -0.200132 0.067222 0.088275 0.097976 -0.186850 0.061041 0.109043 0.094186 -0.329672 0.061691 0.055825 0.067350 -0.093118 -0.108974 0.023977 -0.028459 -0.030757 -0.019599 -0.028679 -0.021319 0.019227 0.012525 0.031241 0.021339 0.018525 -0.133559 -0.420284 0.041732 0.048605 0.047690 0.045947 0.036258 0.050288 0.048364 0.042576</array>
                  </module>
               </module>
               <module cmlx:templateRef="irspectrum">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="164">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</array>
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               </module>
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               </module>
               <module cmlx:templateRef="orbitalenergies">
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                  </list>
               </module>
               <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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                        x3="-1.767525"
                        y3="2.293821"
                        z3="1.39206"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.051284"
                        y3="3.329033"
                        z3="1.636045"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.482887"
                        y3="1.763171"
                        z3="2.311224"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.6272"
                        y3="1.778094"
                        z3="0.945361"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.931828"
                        y3="-3.061062"
                        z3="-2.053495"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.124516"
                        y3="-4.139039"
                        z3="-2.166282"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.677082"
                        y3="-2.482176"
                        z3="-2.616815"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.065137"
                        y3="-2.82163"
                        z3="-2.450919"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.604749"
                        y3="-3.194974"
                        z3="0.26662"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.714411"
                        y3="-4.262348"
                        z3="0.020873"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.686457"
                        y3="-3.063971"
                        z3="1.355218"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.409613"
                        y3="-2.62386"
                        z3="-0.218465"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-0.239204"
                        y3="-3.592181"
                        z3="0.511707"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.056428"
                        y3="-4.658367"
                        z3="0.309675"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.233843"
                        y3="-3.306297"
                        z3="0.140361"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.211906"
                        y3="-3.406176"
                        z3="1.594519"/>
                  <atom elementType="C"
                        id="a31"
                        x3="2.768797"
                        y3="-0.343681"
                        z3="2.93791"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.218678"
                        y3="0.646805"
                        z3="2.768592"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.39771"
                        y3="-1.085707"
                        z3="2.421831"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.811233"
                        y3="-0.560193"
                        z3="4.016837"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.267022"
                        y3="0.658884"
                        z3="3.18199"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.414961"
                        y3="-1.676257"
                        z3="2.897905"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-2.514489"
                        y3="-0.400376"
                        z3="-0.336839"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-4.587064"
                        y3="0.125413"
                        z3="-1.499425"/>
                  <atom elementType="C"
                        id="a39"
                        x3="-3.197903"
                        y3="0.066178"
                        z3="-1.481215"/>
                  <atom elementType="C"
                        id="a40"
                        x3="-3.279157"
                        y3="-0.833322"
                        z3="0.769803"/>
                  <atom elementType="C"
                        id="a41"
                        x3="-4.667078"
                        y3="-0.786633"
                        z3="0.729536"/>
                  <atom elementType="C"
                        id="a42"
                        x3="-5.332468"
                        y3="-0.300885"
                        z3="-0.39874"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.096945"
                        y3="0.499721"
                        z3="-2.391122"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.608391"
                        y3="0.374589"
                        z3="-2.347578"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.748414"
                        y3="-1.19406"
                        z3="1.653676"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.240397"
                        y3="-1.126061"
                        z3="1.596257"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.423507"
                        y3="-0.26004"
                        z3="-0.421486"/>
                  <atom elementType="C"
                        id="a48"
                        x3="2.467651"
                        y3="0.940343"
                        z3="-1.010703"/>
                  <atom elementType="O"
                        id="a49"
                        x3="2.057373"
                        y3="-0.209679"
                        z3="-1.522425"/>
                  <atom elementType="C"
                        id="a50"
                        x3="2.265894"
                        y3="2.141328"
                        z3="-1.906473"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.090728"
                        y3="2.169586"
                        z3="-2.642116"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.28765"
                        y3="3.096122"
                        z3="-1.363699"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.321651"
                        y3="2.055101"
                        z3="-2.458377"/>
                  <atom elementType="C"
                        id="a54"
                        x3="3.81617"
                        y3="0.905462"
                        z3="-0.321939"/>
                  <atom elementType="H"
                        id="a55"
                        x3="3.903541"
                        y3="0.02753"
                        z3="0.330385"/>
                  <atom elementType="H"
                        id="a56"
                        x3="3.989824"
                        y3="1.807823"
                        z3="0.282967"/>
                  <atom elementType="H"
                        id="a57"
                        x3="4.6115"
                        y3="0.849132"
                        z3="-1.086782"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a49" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a48" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a48 a54" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
               </bondArray>
               <formula concise="C16H35MoNOP2Si">
                  <atomArray count="16 35 1 1 1 2 1" elementType="C H Mo N O P Si"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">408.15032199999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C6H5N.C3H6O.2C3H9P.CH5Si.Mo.H/c7-6-4-2-1-3-5-6;1-3(2)4;2*1-4(2)3;1-2;;/h1-5H;1-2H3;2*1-3H3;2H2,1H3;;/q;-1;;;;+1;/rC13H26MoNOPSi.C3H9P/c1-13(2)14(16-13,18-6,17(3,4)5)15-12-10-8-7-9-11-12;1-4(2)3/h7-11,14H,18H2,1-6H3;1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:42,38,41,39,40,37,5;50,54,48,49;7,11,15,3;19,23,27,4;31,2;1;6/E:(2,3)(4,5);(1,2);2*(1,2,3);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1;3.3,4-1;;;2.3;;/rA:57nMoSiPP4N2HCHHHCHHHCHHHCHHHCHHHCHHHCHHHHHC3C3C3C3C3C3HHHHHCOCHHHCHHH/rB:s1;;s1;s1;s1;s3;s7;s7;s7;s3;s11;s11;s11;s3;s15;s15;s15;s4;s19;s19;s19;s4;s23;s23;s23;s4;s27;s27;s27;s2;s31;s31;s31;s2;s2;s5;;s37s38;s37;s40;s38s41;s38;s39;s40;s41;s42;s1;s1s48;s48;s50;s50;s50;s48;s54;s54;s54;/rC:.5756,-.0761,-.1351;.9615,-.3804,2.3282;-.3503,2.2819,.2295;.9987,-2.5304,-.3044;-1.1585,-.4576,-.3008;1.6774,1.0352,.6115;-1.0539,3.2845,-1.1451;-1.4756,4.2319,-.7743;-1.8544,2.6982,-1.619;-.2868,3.5019,-1.9002;.7631,3.4707,1.0784;.2521,4.4282,1.2609;1.6724,3.6529,.4911;1.0592,3.0292,2.0415;-1.7675,2.2938,1.3921;-2.0513,3.329,1.636;-1.4829,1.7632,2.3112;-2.6272,1.7781,.9454;.9318,-3.0611,-2.0535;1.1245,-4.139,-2.1663;1.6771,-2.4822,-2.6168;-.0651,-2.8216,-2.4509;2.6047,-3.195,.2666;2.7144,-4.2623,.0209;2.6865,-3.064,1.3552;3.4096,-2.6239,-.2185;-.2392,-3.5922,.5117;-.0564,-4.6584,.3097;-1.2338,-3.3063,.1404;-.2119,-3.4062,1.5945;2.7688,-.3437,2.9379;3.2187,.6468,2.7686;3.3977,-1.0857,2.4218;2.8112,-.5602,4.0168;.267,.6589,3.182;.415,-1.6763,2.8979;-2.5145,-.4004,-.3368;-4.5871,.1254,-1.4994;-3.1979,.0662,-1.4812;-3.2792,-.8333,.7698;-4.6671,-.7866,.7295;-5.3325,-.3009,-.3987;-5.0969,.4997,-2.3911;-2.6084,.3746,-2.3476;-2.7484,-1.1941,1.6537;-5.2404,-1.1261,1.5963;-6.4235,-.26,-.4215;2.4677,.9403,-1.0107;2.0574,-.2097,-1.5224;2.2659,2.1413,-1.9065;3.0907,2.1696,-2.6421;2.2877,3.0961,-1.3637;1.3217,2.0551,-2.4584;3.8162,.9055,-.3219;3.9035,.0275,.3304;3.9898,1.8078,.283;4.6115,.8491,-1.0868;/R:/0/N:50,54,19,23,27,31,42,38,41,39,40,37,48,1,5,49,4,2;7,11,15,3/E:(1,2)(3,4,5)(8,9)(10,11);(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.6,15.2,17.4;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1799.07606038</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2733.21338567</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4532.28944605</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7933.89056950</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3401.60112345</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3541.34321809</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1742.26715771</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.03260631</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">102.000026415301</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">102.000026415301</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">204.000052830601</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-136.382557650717</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-7.068651229344</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-143.451208880061</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.082441485</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">443.44</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1798.65507896</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1798.65413475</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">0.04957145</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01676249</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02098061</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.08731455</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1798.65413475</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.08731455</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1798.74144930</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.41705256</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.083176020</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.083417289</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.083394694</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.083369070</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.083339613</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.083302351</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.083273370</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.083248422</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.083239394</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.083238907</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">443.44</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1798.65632137</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1798.65537716</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">0.05147022</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01674259</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02098061</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.08919343</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.083280604</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.083326585</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.083376446</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.083433354</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.083473497</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.083516429</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.083463751</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.083468080</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.083466885</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="512">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</array>
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                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="512"
                            units="nonsi:electronvolt">-2101.3111 -2101.2138 -1801.3804 -522.5603 -390.9216 -280.2764 -279.2834 -278.6228 -278.5988 -278.5541 -278.4770 -278.4504 -278.4353 -278.4233 -278.3316 -278.3140 -278.3093 -278.2912 -278.2892 -278.2308 -277.5594 -180.3421 -180.2949 -143.8657 -129.7345 -129.7298 -129.6847 -129.6777 -129.6643 -129.6149 -98.6335 -98.6279 -98.5951 -70.2131 -43.3985 -42.4642 -42.3573 -28.0182 -24.3124 -22.5409 -21.5144 -21.5109 -20.9901 -20.5292 -19.3699 -19.3599 -19.2800 -19.2359 -19.2143 -19.0916 -18.6351 -16.6673 -15.9329 -15.2037 -15.1775 -14.9336 -14.0734 -13.5088 -13.1417 -12.7595 -12.7229 -12.6164 -12.4872 -12.4551 -12.3712 -12.2433 -12.0787 -12.0267 -12.0102 -11.6697 -11.5883 -11.4797 -11.4392 -11.3298 -11.2915 -11.0239 -10.9401 -10.8877 -10.7268 -10.6531 -10.5728 -10.4588 -10.2792 -10.0637 -9.9111 -9.7327 -9.6156 -9.5655 -9.4942 -9.4649 -9.0511 -8.8560 -8.5142 -8.2601 -7.9399 -7.4456 -7.2235 -7.1237 -7.0086 -6.3155 -5.3843 -4.9614 -1.3355 -0.2231 0.0522 0.5288 0.9120 1.1761 1.2843 1.7227 1.7589 1.8928 2.0772 2.1509 2.3021 2.3184 2.4162 2.4786 2.6152 2.7196 2.8541 2.9399 3.1321 3.2106 3.3628 3.4445 3.5281 3.5654 3.6801 3.8519 3.8916 3.9393 4.1237 4.2137 4.3163 4.3430 4.4438 4.5164 4.5954 4.6390 4.6774 4.7605 4.8772 4.9214 5.2270 5.3575 5.5008 5.5759 5.8676 6.1462 6.4778 6.6082 6.7143 6.9408 7.0773 7.4862 7.7615 7.8933 8.2229 8.2713 8.6093 8.7228 9.0129 9.1561 9.3529 9.3921 9.7225 9.7939 9.9661 10.0692 10.2789 10.4175 10.7135 10.9918 11.2446 11.3260 11.6543 11.7304 11.9222 12.2607 12.3495 12.5960 12.7405 12.8408 13.0794 13.1417 13.4135 13.5581 13.7474 13.8198 13.8737 14.1284 14.3709 14.5539 14.6900 14.8343 14.9110 15.1525 15.2492 15.7014 15.8194 15.9062 15.9260 16.0867 16.3241 16.6368 16.7217 16.8447 16.8665 17.0826 17.1220 17.1818 17.3400 17.4885 17.5722 17.7866 17.8419 17.8709 18.0157 18.0871 18.1405 18.1964 18.2526 18.3408 18.4796 18.5073 18.5505 18.7001 18.8217 18.8791 18.9800 19.0919 19.1643 19.3885 19.4430 19.5885 19.6910 19.8084 19.8813 19.9134 20.0608 20.1756 20.2683 20.4000 20.4421 20.4813 20.5730 20.7360 20.7518 21.0122 21.0230 21.1152 21.2696 21.3256 21.5067 21.6399 21.7069 21.9637 22.0387 22.2011 22.3005 22.4132 22.5949 22.9435 23.1440 23.2487 23.3633 23.4174 23.6450 23.7918 24.0461 24.1424 24.3850 24.4317 25.2731 25.3544 25.5407 25.8754 26.0887 26.2992 26.8659 26.9176 27.1601 27.6685 27.9199 28.2048 28.2606 28.4636 28.8858 29.2159 29.3893 29.5461 29.9104 30.2938 30.4502 31.2863 31.5919 31.8560 32.1762 32.8797 33.1467 33.4943 33.5511 33.6128 33.7752 33.9611 34.0302 34.2507 34.3616 34.4634 34.7118 34.8071 35.2191 35.4434 35.6730 35.9820 36.0940 36.2869 36.7108 37.3128 37.5295 38.0838 38.3672 39.6217 40.0026 40.3831 40.6728 41.0647 41.4068 41.5851 41.6893 41.7569 41.8697 42.1650 42.2118 42.3378 42.4306 42.5156 42.6701 42.7473 43.0124 43.2596 43.5066 43.6051 43.6516 44.3869 44.9527 45.1229 45.6185 45.8945 45.9497 46.6126 46.6753 46.9251 47.1729 47.4674 47.5721 47.8250 47.8542 47.9328 48.1458 48.3081 48.3424 48.4861 48.5877 48.6709 48.8433 48.9030 49.0090 49.2752 49.3428 49.4172 49.5033 49.6942 49.7337 49.8250 49.8764 50.0638 50.1715 50.3086 50.5805 50.6355 50.8278 51.0354 51.2251 51.4848 51.8245 51.9866 52.4244 52.6259 52.8837 52.9465 53.1338 53.3152 53.3419 53.5135 53.5730 53.6463 53.6735 53.9051 54.0493 54.1037 54.2239 54.3532 54.4795 54.6435 54.7694 54.8526 54.9576 55.1765 55.3345 55.3902 55.6139 55.8118 56.2445 57.2642 57.8637 58.0522 58.2165 58.7934 59.1760 59.4161 59.5624 59.9695 60.0005 60.4620 60.5430 60.8299 61.0404 61.1789 61.4435 61.6277 61.7400 62.0211 62.2032 62.3000 62.9295 63.5320 63.6607 63.8153 64.1274 64.7446 65.2742 65.7726 65.9379 66.4868 66.6117 66.6573 66.6974 66.7106 66.9409 67.0271 67.0646 67.0783 67.4215 67.4725 67.5656 67.6324 67.7448 68.1435 68.2849 68.6964 70.0763 70.3532 71.8584 72.3070 72.4291 72.6995 73.2371 73.6379 74.2479 74.3806 74.4754 74.5598 74.7704 74.8658 75.0761 75.2763 76.3335 76.5666 76.8543 78.3317 79.0587 79.4089 79.5324 79.6315 79.9330 79.9687 80.0879 80.3125 80.4112 80.5082 80.6609 80.7184 80.8942 80.9730 81.2156 81.2668 81.3144 81.4764 81.7562 81.7966 82.2047 82.5271 86.0518 86.3298 87.9531 90.1182 90.3481 98.0073 100.4460 1084.0772</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="57">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="57">Mo Si P P N H C H H H C H H H C H H H C H H H C H H H C H H H C H H H H H C C C C C C H H H H H C O C H H H C H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="57">-0.034336 0.222423 0.105352 0.130388 -0.373496 0.052712 -0.175912 0.059850 0.086589 0.071670 -0.175618 0.063883 0.078000 0.101561 -0.175980 0.055477 0.100970 0.108691 -0.183744 0.060091 0.111355 0.097044 -0.192081 0.065301 0.095096 0.100960 -0.173648 0.060878 0.105460 0.094026 -0.323037 0.062390 0.056482 0.067218 -0.097134 -0.109209 0.034816 -0.028689 -0.032072 -0.030226 -0.024628 -0.017923 0.016011 0.015096 0.023992 0.018180 0.015263 -0.143654 -0.411964 0.058092 0.042081 0.026324 0.064454 0.039919 0.051116 0.043895 0.040244</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="57">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="57">Mo Si P P N H C H H H C H H H C H H H C H H H C H H H C H H H C H H H H H C C C C C C H H H H H C O C H H H C H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="57">-1.131413 0.437002 0.821656 0.837415 -0.074523 0.054652 -0.209593 0.031182 0.043221 0.035762 -0.204407 0.032251 0.034452 0.049359 -0.195580 0.029474 0.046348 0.047447 -0.198885 0.029312 0.051628 0.049515 -0.205102 0.033388 0.044184 0.046834 -0.199055 0.031298 0.051409 0.045627 -0.262695 0.033054 0.027892 0.036105 -0.107145 -0.111870 -0.005438 -0.032550 -0.051439 -0.042778 -0.031234 -0.057719 0.032601 0.036446 0.041249 0.033540 0.030597 0.042922 -0.161887 -0.065076 0.037631 0.026376 0.044786 -0.065873 0.040050 0.033871 0.033725</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="57">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="57">Mo Si P P N H C H H H C H H H C H H H C H H H C H H H C H H H C H H H H H C C C C C C H H H H H C O C H H H C H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="57">14.0343 13.7776 14.8946 14.8696 7.3735 0.9473 6.1759 0.9402 0.9134 0.9283 6.1756 0.9361 0.9220 0.8984 6.1760 0.9445 0.8990 0.8913 6.1837 0.9399 0.8886 0.9030 6.1921 0.9347 0.9049 0.8990 6.1736 0.9391 0.8945 0.9060 6.3230 0.9376 0.9435 0.9328 1.0971 1.1092 5.9652 6.0287 6.0321 6.0302 6.0246 6.0179 0.9840 0.9849 0.9760 0.9818 0.9847 6.1437 8.4120 5.9419 0.9579 0.9737 0.9355 5.9601 0.9489 0.9561 0.9598</array>
                     <array dataType="xsd:double" dictRef="o:za" size="57">14.0000 14.0000 15.0000 15.0000 7.0000 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 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 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 8.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="57">-0.0343 0.2224 0.1054 0.1304 -0.3735 0.0527 -0.1759 0.0598 0.0866 0.0717 -0.1756 0.0639 0.0780 0.1016 -0.1760 0.0555 0.1010 0.1087 -0.1837 0.0601 0.1114 0.0970 -0.1921 0.0653 0.0951 0.1010 -0.1736 0.0609 0.1055 0.0940 -0.3230 0.0624 0.0565 0.0672 -0.0971 -0.1092 0.0348 -0.0287 -0.0321 -0.0302 -0.0246 -0.0179 0.0160 0.0151 0.0240 0.0182 0.0153 -0.1437 -0.4120 0.0581 0.0421 0.0263 0.0645 0.0399 0.0511 0.0439 0.0402</array>
                     <array dataType="xsd:double" dictRef="o:va" size="57">6.5406 3.9911 3.9636 4.0227 3.1957 0.9535 3.8760 0.9901 1.0063 1.0021 3.9019 0.9891 0.9956 0.9852 3.8870 0.9889 1.0030 0.9896 3.8947 0.9861 0.9872 0.9909 3.8935 0.9875 0.9910 0.9913 3.8927 0.9857 0.9922 1.0058 3.8956 0.9784 0.9883 0.9736 0.9533 0.9547 3.9640 3.8366 3.8591 3.8581 3.8295 3.8161 0.9809 0.9915 0.9905 0.9810 0.9817 4.0999 2.0881 3.8546 0.9908 0.9958 0.9995 3.8637 1.0060 0.9858 0.9896</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="57">6.5406 3.9911 3.9636 4.0227 3.1957 0.9535 3.8760 0.9901 1.0063 1.0021 3.9019 0.9891 0.9956 0.9852 3.8870 0.9889 1.0030 0.9896 3.8947 0.9861 0.9872 0.9909 3.8935 0.9875 0.9910 0.9913 3.8927 0.9857 0.9922 1.0058 3.8956 0.9784 0.9883 0.9736 0.9533 0.9547 3.9640 3.8366 3.8591 3.8581 3.8295 3.8161 0.9809 0.9915 0.9905 0.9810 0.9817 4.0999 2.0881 3.8546 0.9908 0.9958 0.9995 3.8637 1.0060 0.9858 0.9896</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="57">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 0.0000 -0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="59">0.9540 0.6391 0.6049 1.7746 0.5980 0.5722 0.9032 0.9801 0.8902 0.8986 1.0084 1.0233 1.0290 1.0308 1.0292 1.0379 1.1236 0.2025 0.9466 0.9535 0.9597 0.9468 0.9572 0.9524 0.9474 0.9470 0.9508 0.9501 0.9561 0.9540 0.9476 0.9546 0.9506 0.9492 0.9483 0.9500 0.9609 0.9590 0.9544 1.3356 1.3259 1.3843 1.3741 0.9807 0.9835 1.3901 0.9896 1.3665 0.9812 0.9887 1.0764 1.0342 1.0334 0.9373 0.9494 0.9468 0.9506 0.9601 0.9445</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="59">0 1 0 2 0 3 0 4 0 5 0 47 0 48 1 30 1 34 1 35 2 6 2 10 2 14 3 18 3 22 3 26 4 36 5 47 6 7 6 8 6 9 10 11 10 12 10 13 14 15 14 16 14 17 18 19 18 20 18 21 22 23 22 24 22 25 26 27 26 28 26 29 30 31 30 32 30 33 36 38 36 39 37 38 37 41 37 42 38 43 39 40 39 44 40 41 40 45 41 46 47 48 47 49 47 53 49 50 49 51 49 52 53 54 53 55 53 56</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.083466679</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1799.161298549632</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-26.22049 26.49033 0.26984 8.14278 -7.77262 0.37016 15.47591 -16.00517 -0.52926</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.69996</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.77916</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">443.44</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1799.16129855</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.47355109</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.02949421</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">-1798.65542071</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.03232675</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.47355109</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.50587784</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1798.65542071</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1798.65447650</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">0.05296267</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01674071</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02098061</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.09068399</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
