<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.4</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="6">1 2 3 4 5 6</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="6">15s8p3d2f1g 7s3p2d1f 24s18p4d3f 24s18p10d4f2g 15s8p3d2f1g 20s14p4d2f1g</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="6">7s4p3d2f1g 4s3p2d1f 11s6p4d3f 11s6p5d4f2g 7s4p3d2f1g 9s6p4d2f1g</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="85">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="85">C C H C H C H C H C H C H H K Zn N Si C H H H C H H H C H H H Si C H H H C H H H C H H H N Si C H H H C H H H C H H H Si C H H H C H H H C H H H C C H C H C H C H C H C H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="85">1 1 2 1 2 1 2 1 2 1 2 1 2 2 3 4 5 6 1 2 2 2 1 2 2 2 1 2 2 2 6 1 2 2 2 1 2 2 2 1 2 2 2 5 6 1 2 2 2 1 2 2 2 1 2 2 2 6 1 2 2 2 1 2 2 2 1 2 2 2 1 1 2 1 2 1 2 1 2 1 2 1 2 2 2</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="1.494328"
                        y3="16.947784"
                        z3="14.665775"/>
                  <atom elementType="C"
                        id="a2"
                        x3="2.736125"
                        y3="17.398156"
                        z3="14.24572"/>
                  <atom elementType="H"
                        id="a3"
                        x3="3.284424"
                        y3="16.827146"
                        z3="13.759421"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.183092"
                        y3="18.679294"
                        z3="14.530273"/>
                  <atom elementType="H"
                        id="a5"
                        x3="4.023268"
                        y3="18.953379"
                        z3="14.241204"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.376825"
                        y3="19.54723"
                        z3="15.24542"/>
                  <atom elementType="H"
                        id="a7"
                        x3="2.679539"
                        y3="20.402706"
                        z3="15.450178"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.132755"
                        y3="19.144408"
                        z3="15.650419"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.578838"
                        y3="19.734106"
                        z3="16.111124"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.696625"
                        y3="17.852887"
                        z3="15.373394"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.145498"
                        y3="17.587108"
                        z3="15.665475"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.03148"
                        y3="15.574661"
                        z3="14.358638"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.402527"
                        y3="15.307221"
                        z3="15.04819"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.795345"
                        y3="14.97915"
                        z3="14.420367"/>
                  <atom elementType="K"
                        id="a15"
                        x3="2.941869"
                        y3="16.873242"
                        z3="17.31513"/>
                  <atom elementType="Zn"
                        id="a16"
                        x3="4.525812"
                        y3="15.862658"
                        z3="20.097125"/>
                  <atom elementType="N"
                        id="a17"
                        x3="4.493643"
                        y3="17.764225"
                        z3="19.445965"/>
                  <atom elementType="Si"
                        id="a18"
                        x3="3.366455"
                        y3="18.805124"
                        z3="20.1849"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.632124"
                        y3="18.361605"
                        z3="19.674812"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.514589"
                        y3="17.410614"
                        z3="19.736541"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.005843"
                        y3="18.799726"
                        z3="20.255963"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.48198"
                        y3="18.643996"
                        z3="18.769964"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.522673"
                        y3="20.58543"
                        z3="19.667284"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.367441"
                        y3="20.932188"
                        z3="19.963882"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.470363"
                        y3="20.647722"
                        z3="18.709741"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.811219"
                        y3="21.0983"
                        z3="20.058733"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.385854"
                        y3="18.749892"
                        z3="22.037055"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.273396"
                        y3="18.938844"
                        z3="22.353225"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.777577"
                        y3="19.408111"
                        z3="22.38183"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.118247"
                        y3="17.877804"
                        z3="22.333652"/>
                  <atom elementType="Si"
                        id="a31"
                        x3="6.087928"
                        y3="18.286647"
                        z3="19.047591"/>
                  <atom elementType="C"
                        id="a32"
                        x3="6.147005"
                        y3="19.190089"
                        z3="17.425488"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.598308"
                        y3="19.977044"
                        z3="17.478183"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.052303"
                        y3="19.445486"
                        z3="17.23428"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.819972"
                        y3="18.619079"
                        z3="16.728408"/>
                  <atom elementType="C"
                        id="a36"
                        x3="6.884643"
                        y3="19.387347"
                        z3="20.33877"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.349305"
                        y3="20.174302"
                        z3="20.462226"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.949464"
                        y3="18.911851"
                        z3="21.169845"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.762849"
                        y3="19.640668"
                        z3="20.045183"/>
                  <atom elementType="C"
                        id="a40"
                        x3="7.259402"
                        y3="16.827146"
                        z3="18.845242"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.790661"
                        y3="16.096253"
                        z3="18.437232"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.996675"
                        y3="17.084619"
                        z3="18.288181"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.586535"
                        y3="16.55929"
                        z3="19.706429"/>
                  <atom elementType="N"
                        id="a44"
                        x3="3.611235"
                        y3="14.578612"
                        z3="18.891463"/>
                  <atom elementType="Si"
                        id="a45"
                        x3="2.257395"
                        y3="13.850003"
                        z3="19.642141"/>
                  <atom elementType="C"
                        id="a46"
                        x3="1.795025"
                        y3="14.767357"
                        z3="21.225551"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.518862"
                        y3="14.707141"
                        z3="21.853375"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.625253"
                        y3="15.691355"
                        z3="21.023805"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.007237"
                        y3="14.372841"
                        z3="21.606461"/>
                  <atom elementType="C"
                        id="a50"
                        x3="2.556397"
                        y3="12.09503"
                        z3="20.192729"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.848277"
                        y3="11.569701"
                        z3="19.442954"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.23229"
                        y3="12.082572"
                        z3="20.873248"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.741891"
                        y3="11.725431"
                        z3="20.543527"/>
                  <atom elementType="C"
                        id="a54"
                        x3="0.753074"
                        y3="13.916033"
                        z3="18.545633"/>
                  <atom elementType="H"
                        id="a55"
                        x3="0.947045"
                        y3="13.482065"
                        z3="17.711547"/>
                  <atom elementType="H"
                        id="a56"
                        x3="0.023641"
                        y3="13.465454"
                        z3="18.977733"/>
                  <atom elementType="H"
                        id="a57"
                        x3="0.514508"
                        y3="14.829649"
                        z3="18.384537"/>
                  <atom elementType="Si"
                        id="a58"
                        x3="4.522126"
                        y3="13.732271"
                        z3="17.726753"/>
                  <atom elementType="C"
                        id="a59"
                        x3="5.060877"
                        y3="14.852489"
                        z3="16.327926"/>
                  <atom elementType="H"
                        id="a60"
                        x3="5.505346"
                        y3="15.622834"
                        z3="16.687758"/>
                  <atom elementType="H"
                        id="a61"
                        x3="5.662112"
                        y3="14.376994"
                        z3="15.749787"/>
                  <atom elementType="H"
                        id="a62"
                        x3="4.290295"
                        y3="15.132803"
                        z3="15.828076"/>
                  <atom elementType="C"
                        id="a63"
                        x3="6.050617"
                        y3="12.940125"
                        z3="18.437232"/>
                  <atom elementType="H"
                        id="a64"
                        x3="6.613521"
                        y3="13.619108"
                        z3="18.819648"/>
                  <atom elementType="H"
                        id="a65"
                        x3="5.798865"
                        y3="12.313052"
                        z3="19.119256"/>
                  <atom elementType="H"
                        id="a66"
                        x3="6.52825"
                        y3="12.483317"
                        z3="17.741658"/>
                  <atom elementType="C"
                        id="a67"
                        x3="3.559063"
                        y3="12.398184"
                        z3="16.815731"/>
                  <atom elementType="H"
                        id="a68"
                        x3="3.41301"
                        y3="11.652757"
                        z3="17.402904"/>
                  <atom elementType="H"
                        id="a69"
                        x3="2.712971"
                        y3="12.751172"
                        z3="16.531178"/>
                  <atom elementType="H"
                        id="a70"
                        x3="4.05937"
                        y3="12.109565"
                        z3="16.049395"/>
                  <atom elementType="C"
                        id="a71"
                        x3="5.864103"
                        y3="14.198216"
                        z3="22.193634"/>
                  <atom elementType="C"
                        id="a72"
                        x3="7.105901"
                        y3="13.747844"
                        z3="21.773579"/>
                  <atom elementType="H"
                        id="a73"
                        x3="7.654199"
                        y3="14.318854"
                        z3="21.28728"/>
                  <atom elementType="C"
                        id="a74"
                        x3="7.552868"
                        y3="12.466706"
                        z3="22.058133"/>
                  <atom elementType="H"
                        id="a75"
                        x3="8.393043"
                        y3="12.192621"
                        z3="21.769063"/>
                  <atom elementType="C"
                        id="a76"
                        x3="6.746601"
                        y3="11.59877"
                        z3="22.773279"/>
                  <atom elementType="H"
                        id="a77"
                        x3="7.049315"
                        y3="10.743294"
                        z3="22.978037"/>
                  <atom elementType="C"
                        id="a78"
                        x3="5.502531"
                        y3="12.001592"
                        z3="23.178278"/>
                  <atom elementType="H"
                        id="a79"
                        x3="4.948614"
                        y3="11.411894"
                        z3="23.638983"/>
                  <atom elementType="C"
                        id="a80"
                        x3="5.066401"
                        y3="13.293113"
                        z3="22.901253"/>
                  <atom elementType="H"
                        id="a81"
                        x3="4.224277"
                        y3="13.558892"
                        z3="23.193334"/>
                  <atom elementType="C"
                        id="a82"
                        x3="5.401255"
                        y3="15.571339"
                        z3="21.886497"/>
                  <atom elementType="H"
                        id="a83"
                        x3="4.772302"
                        y3="15.838779"
                        z3="22.576049"/>
                  <atom elementType="H"
                        id="a84"
                        x3="6.16512"
                        y3="16.16685"
                        z3="21.948226"/>
                  <atom elementType="H"
                        id="a85"
                        x3="0.580125"
                        y3="15.536729"
                        z3="13.37821"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a85" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a10" order="S"/>
                  <bond atomRefs2="a15 a2" order="S"/>
                  <bond atomRefs2="a15 a59" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a1" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a62" order="S"/>
                  <bond atomRefs2="a16 a82" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" 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 a29" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a31 a40" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a58" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a50" order="S"/>
                  <bond atomRefs2="a45 a54" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a58 a67" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a63" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a65" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a67 a68" order="S"/>
                  <bond atomRefs2="a67 a69" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a71 a82" order="S"/>
                  <bond atomRefs2="a71 a80" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
                  <bond atomRefs2="a72 a74" order="S"/>
                  <bond atomRefs2="a72 a73" order="S"/>
                  <bond atomRefs2="a74 a76" order="S"/>
                  <bond atomRefs2="a74 a75" order="S"/>
                  <bond atomRefs2="a76 a78" order="S"/>
                  <bond atomRefs2="a76 a77" order="S"/>
                  <bond atomRefs2="a78 a80" order="S"/>
                  <bond atomRefs2="a78 a79" order="S"/>
                  <bond atomRefs2="a80 a81" order="S"/>
                  <bond atomRefs2="a82 a83" order="S"/>
                  <bond atomRefs2="a82 a84" order="S"/>
               </bondArray>
               <formula concise="C26H51N2KSi4Zn">
                  <atomArray count="26 51 2 1 4 1" elementType="C H N K Si Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">557.1409</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H8.C7H7.2C6H18NSi2.K.Zn/c2*1-7-5-3-2-4-6-7;2*1-8(2,3)7-9(4,5)6;;/h2-6H,1H3;2-6H,1H2;2*1-6H3;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,6,4,8,2,10,1;82,76,74,78,72,80,71;19,23,27,32,36,40,17,18,31;46,50,54,59,63,67,44,45,58;15;16/E:2*(3,4)(5,6);2*(1,2,3,4,5,6)(8,9);;/CRV:2.3,3.3,4.3,5.3,6.3,7.3;1.3,2.3,3.3,4.3,5.3,6.3,7.3;2*7.2;;/rA:85CCHC3HC3HC3HCHCHHK9ZnN4SiC5HHHCHHHCHHHSiCHHHCHHHCHHHN4SiCHHHCHHHCHHHSiC5HHH2CHHHCHHHC3C3HC3HC3HC3HC3HCHHH/rB:s1;s2;s2;s4;s4;s6;s6;s8;s1s8;s10;s1;s12;s12;s1s2s10;s15;s15s16;s17;s15s18;s19;s19;s19;s18;s23;s23;s23;s18;s27;s27;s27;s17;s31;s32;s32;s32;s31;s36;s36;s36;s31;s40;s40;s40;s15s16;s44;s45;s46;s46;s46;s45;s50;s50;s50;s45;s54;s54;s54;s44;s15s58;s59;s59;s15s59;s58;s63;s63;s63;s58;s67;s67;s67;;s71;s72;s72;s74;s74;s76;s76;s78;s71s78;s80;s16s71;s82;s82;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</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">B88</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XAlpha</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.666667</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XBeta</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.004200</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">LYP</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">VWN-5</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">0.690000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.310000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.540000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.540000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</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">12.000000</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">2282</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">//w0/tmp/slurm_dn062772.43797385/43797385/KZnSi4C26N2H51-1e_stat</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">325</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3576</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6246.7794870207 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">250</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">1.582e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.785 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">1.977 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.843 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="1.494328"
                                 y3="16.947784"
                                 z3="14.665775">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.736125"
                                 y3="17.398156"
                                 z3="14.24572">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a3"
                                 x3="3.284424"
                                 y3="16.827146"
                                 z3="13.759421">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.183092"
                                 y3="18.679294"
                                 z3="14.530273">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="4.023268"
                                 y3="18.953379"
                                 z3="14.241204">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.376825"
                                 y3="19.54723"
                                 z3="15.24542">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="2.679539"
                                 y3="20.402706"
                                 z3="15.450178">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.132755"
                                 y3="19.144408"
                                 z3="15.650419">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.578838"
                                 y3="19.734106"
                                 z3="16.111124">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.696625"
                                 y3="17.852887"
                                 z3="15.373394">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.145498"
                                 y3="17.587108"
                                 z3="15.665475">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.03148"
                                 y3="15.574661"
                                 z3="14.358638">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.402527"
                                 y3="15.307221"
                                 z3="15.04819">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.795345"
                                 y3="14.97915"
                                 z3="14.420367">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="K"
                                 id="a15"
                                 x3="2.941869"
                                 y3="16.873242"
                                 z3="17.31513">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">19</scalar>
                           </atom>
                           <atom elementType="Zn"
                                 id="a16"
                                 x3="4.525812"
                                 y3="15.862658"
                                 z3="20.097125">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">30</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a17"
                                 x3="4.493643"
                                 y3="17.764225"
                                 z3="19.445965">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="Si"
                                 id="a18"
                                 x3="3.366455"
                                 y3="18.805124"
                                 z3="20.1849">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">14</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.632124"
                                 y3="18.361605"
                                 z3="19.674812">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.514589"
                                 y3="17.410614"
                                 z3="19.736541">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.005843"
                                 y3="18.799726"
                                 z3="20.255963">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.48198"
                                 y3="18.643996"
                                 z3="18.769964">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.522673"
                                 y3="20.58543"
                                 z3="19.667284">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.367441"
                                 y3="20.932188"
                                 z3="19.963882">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.470363"
                                 y3="20.647722"
                                 z3="18.709741">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.811219"
                                 y3="21.0983"
                                 z3="20.058733">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.385854"
                                 y3="18.749892"
                                 z3="22.037055">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.273396"
                                 y3="18.938844"
                                 z3="22.353225">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.777577"
                                 y3="19.408111"
                                 z3="22.38183">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           <bond atomRefs2="a59 a61" order="S"/>
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                           <bond atomRefs2="a63 a66" order="S"/>
                           <bond atomRefs2="a67 a68" order="S"/>
                           <bond atomRefs2="a67 a69" order="S"/>
                           <bond atomRefs2="a67 a70" order="S"/>
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                           <bond atomRefs2="a71 a80" order="S"/>
                           <bond atomRefs2="a71 a72" order="S"/>
                           <bond atomRefs2="a72 a74" order="S"/>
                           <bond atomRefs2="a72 a73" order="S"/>
                           <bond atomRefs2="a74 a76" order="S"/>
                           <bond atomRefs2="a74 a75" order="S"/>
                           <bond atomRefs2="a76 a78" order="S"/>
                           <bond atomRefs2="a76 a77" order="S"/>
                           <bond atomRefs2="a78 a80" order="S"/>
                           <bond atomRefs2="a78 a79" order="S"/>
                           <bond atomRefs2="a80 a81" order="S"/>
                           <bond atomRefs2="a82 a83" order="S"/>
                           <bond atomRefs2="a82 a84" order="S"/>
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                        <formula concise="C26H51N2KSi4Zn">
                           <atomArray count="26 51 2 1 4 1" elementType="C H N K Si Zn"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">557.1409</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8.C7H7.2C6H18NSi2.K.Zn/c2*1-7-5-3-2-4-6-7;2*1-8(2,3)7-9(4,5)6;;/h2-6H,1H3;2-6H,1H2;2*1-6H3;;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,6,4,8,2,10,1;82,76,74,78,72,80,71;19,23,27,32,36,40,17,18,31;46,50,54,59,63,67,44,45,58;15;16/E:2*(3,4)(5,6);2*(1,2,3,4,5,6)(8,9);;/CRV:2.3,3.3,4.3,5.3,6.3,7.3;1.3,2.3,3.3,4.3,5.3,6.3,7.3;2*7.2;;/rA:85CCHC3HC3HC3HCHCHHK9ZnN4SiC5HHHCHHHCHHHSiCHHHCHHHCHHHN4SiCHHHCHHHCHHHSiC5HHH2CHHHCHHHC3C3HC3HC3HC3HC3HCHHH/rB:s1;s2;s2;s4;s4;s6;s6;s8;s1s8;s10;s1;s12;s12;s1s2s10;s15;s15s16;s17;s15s18;s19;s19;s19;s18;s23;s23;s23;s18;s27;s27;s27;s17;s31;s32;s32;s32;s31;s36;s36;s36;s31;s40;s40;s40;s15s16;s44;s45;s46;s46;s46;s45;s50;s50;s50;s45;s54;s54;s54;s44;s15s58;s59;s59;s15s59;s58;s63;s63;s63;s58;s67;s67;s67;;s71;s72;s72;s74;s74;s76;s76;s78;s71s78;s80;s16s71;s82;s82;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">+1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">2</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="8">SP DSD-BLYP D3BJ def2-QZVPP def2-QZVPP/C def2/J TightSCF keepdens</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">xyzfile=True</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">scf</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">maxiter 250</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Print[P_Hirshfeld] = 1</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">3000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%pal nprocs 16</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="1.494328"
                        y3="16.947784"
                        z3="14.665775"/>
                  <atom elementType="C"
                        id="a2"
                        x3="2.736125"
                        y3="17.398156"
                        z3="14.24572"/>
                  <atom elementType="H"
                        id="a3"
                        x3="3.284424"
                        y3="16.827146"
                        z3="13.759421"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.183092"
                        y3="18.679294"
                        z3="14.530273"/>
                  <atom elementType="H"
                        id="a5"
                        x3="4.023268"
                        y3="18.953379"
                        z3="14.241204"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.376825"
                        y3="19.54723"
                        z3="15.24542"/>
                  <atom elementType="H"
                        id="a7"
                        x3="2.679539"
                        y3="20.402706"
                        z3="15.450178"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.132755"
                        y3="19.144408"
                        z3="15.650419"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.578838"
                        y3="19.734106"
                        z3="16.111124"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.696625"
                        y3="17.852887"
                        z3="15.373394"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.145498"
                        y3="17.587108"
                        z3="15.665475"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.03148"
                        y3="15.574661"
                        z3="14.358638"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.402527"
                        y3="15.307221"
                        z3="15.04819"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.795345"
                        y3="14.97915"
                        z3="14.420367"/>
                  <atom elementType="K"
                        id="a15"
                        x3="2.941869"
                        y3="16.873242"
                        z3="17.31513"/>
                  <atom elementType="Zn"
                        id="a16"
                        x3="4.525812"
                        y3="15.862658"
                        z3="20.097125"/>
                  <atom elementType="N"
                        id="a17"
                        x3="4.493643"
                        y3="17.764225"
                        z3="19.445965"/>
                  <atom elementType="Si"
                        id="a18"
                        x3="3.366455"
                        y3="18.805124"
                        z3="20.1849"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.632124"
                        y3="18.361605"
                        z3="19.674812"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.514589"
                        y3="17.410614"
                        z3="19.736541"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.005843"
                        y3="18.799726"
                        z3="20.255963"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.48198"
                        y3="18.643996"
                        z3="18.769964"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.522673"
                        y3="20.58543"
                        z3="19.667284"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.367441"
                        y3="20.932188"
                        z3="19.963882"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.470363"
                        y3="20.647722"
                        z3="18.709741"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.811219"
                        y3="21.0983"
                        z3="20.058733"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.385854"
                        y3="18.749892"
                        z3="22.037055"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.273396"
                        y3="18.938844"
                        z3="22.353225"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.777577"
                        y3="19.408111"
                        z3="22.38183"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.118247"
                        y3="17.877804"
                        z3="22.333652"/>
                  <atom elementType="Si"
                        id="a31"
                        x3="6.087928"
                        y3="18.286647"
                        z3="19.047591"/>
                  <atom elementType="C"
                        id="a32"
                        x3="6.147005"
                        y3="19.190089"
                        z3="17.425488"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.598308"
                        y3="19.977044"
                        z3="17.478183"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.052303"
                        y3="19.445486"
                        z3="17.23428"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.819972"
                        y3="18.619079"
                        z3="16.728408"/>
                  <atom elementType="C"
                        id="a36"
                        x3="6.884643"
                        y3="19.387347"
                        z3="20.33877"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.349305"
                        y3="20.174302"
                        z3="20.462226"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.949464"
                        y3="18.911851"
                        z3="21.169845"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.762849"
                        y3="19.640668"
                        z3="20.045183"/>
                  <atom elementType="C"
                        id="a40"
                        x3="7.259402"
                        y3="16.827146"
                        z3="18.845242"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.790661"
                        y3="16.096253"
                        z3="18.437232"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.996675"
                        y3="17.084619"
                        z3="18.288181"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.586535"
                        y3="16.55929"
                        z3="19.706429"/>
                  <atom elementType="N"
                        id="a44"
                        x3="3.611235"
                        y3="14.578612"
                        z3="18.891463"/>
                  <atom elementType="Si"
                        id="a45"
                        x3="2.257395"
                        y3="13.850003"
                        z3="19.642141"/>
                  <atom elementType="C"
                        id="a46"
                        x3="1.795025"
                        y3="14.767357"
                        z3="21.225551"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.518862"
                        y3="14.707141"
                        z3="21.853375"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.625253"
                        y3="15.691355"
                        z3="21.023805"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.007237"
                        y3="14.372841"
                        z3="21.606461"/>
                  <atom elementType="C"
                        id="a50"
                        x3="2.556397"
                        y3="12.09503"
                        z3="20.192729"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.848277"
                        y3="11.569701"
                        z3="19.442954"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.23229"
                        y3="12.082572"
                        z3="20.873248"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.741891"
                        y3="11.725431"
                        z3="20.543527"/>
                  <atom elementType="C"
                        id="a54"
                        x3="0.753074"
                        y3="13.916033"
                        z3="18.545633"/>
                  <atom elementType="H"
                        id="a55"
                        x3="0.947045"
                        y3="13.482065"
                        z3="17.711547"/>
                  <atom elementType="H"
                        id="a56"
                        x3="0.023641"
                        y3="13.465454"
                        z3="18.977733"/>
                  <atom elementType="H"
                        id="a57"
                        x3="0.514508"
                        y3="14.829649"
                        z3="18.384537"/>
                  <atom elementType="Si"
                        id="a58"
                        x3="4.522126"
                        y3="13.732271"
                        z3="17.726753"/>
                  <atom elementType="C"
                        id="a59"
                        x3="5.060877"
                        y3="14.852489"
                        z3="16.327926"/>
                  <atom elementType="H"
                        id="a60"
                        x3="5.505346"
                        y3="15.622834"
                        z3="16.687758"/>
                  <atom elementType="H"
                        id="a61"
                        x3="5.662112"
                        y3="14.376994"
                        z3="15.749787"/>
                  <atom elementType="H"
                        id="a62"
                        x3="4.290295"
                        y3="15.132803"
                        z3="15.828076"/>
                  <atom elementType="C"
                        id="a63"
                        x3="6.050617"
                        y3="12.940125"
                        z3="18.437232"/>
                  <atom elementType="H"
                        id="a64"
                        x3="6.613521"
                        y3="13.619108"
                        z3="18.819648"/>
                  <atom elementType="H"
                        id="a65"
                        x3="5.798865"
                        y3="12.313052"
                        z3="19.119256"/>
                  <atom elementType="H"
                        id="a66"
                        x3="6.52825"
                        y3="12.483317"
                        z3="17.741658"/>
                  <atom elementType="C"
                        id="a67"
                        x3="3.559063"
                        y3="12.398184"
                        z3="16.815731"/>
                  <atom elementType="H"
                        id="a68"
                        x3="3.41301"
                        y3="11.652757"
                        z3="17.402904"/>
                  <atom elementType="H"
                        id="a69"
                        x3="2.712971"
                        y3="12.751172"
                        z3="16.531178"/>
                  <atom elementType="H"
                        id="a70"
                        x3="4.05937"
                        y3="12.109565"
                        z3="16.049395"/>
                  <atom elementType="C"
                        id="a71"
                        x3="5.864103"
                        y3="14.198216"
                        z3="22.193634"/>
                  <atom elementType="C"
                        id="a72"
                        x3="7.105901"
                        y3="13.747844"
                        z3="21.773579"/>
                  <atom elementType="H"
                        id="a73"
                        x3="7.654199"
                        y3="14.318854"
                        z3="21.28728"/>
                  <atom elementType="C"
                        id="a74"
                        x3="7.552868"
                        y3="12.466706"
                        z3="22.058133"/>
                  <atom elementType="H"
                        id="a75"
                        x3="8.393043"
                        y3="12.192621"
                        z3="21.769063"/>
                  <atom elementType="C"
                        id="a76"
                        x3="6.746601"
                        y3="11.59877"
                        z3="22.773279"/>
                  <atom elementType="H"
                        id="a77"
                        x3="7.049315"
                        y3="10.743294"
                        z3="22.978037"/>
                  <atom elementType="C"
                        id="a78"
                        x3="5.502531"
                        y3="12.001592"
                        z3="23.178278"/>
                  <atom elementType="H"
                        id="a79"
                        x3="4.948614"
                        y3="11.411894"
                        z3="23.638983"/>
                  <atom elementType="C"
                        id="a80"
                        x3="5.066401"
                        y3="13.293113"
                        z3="22.901253"/>
                  <atom elementType="H"
                        id="a81"
                        x3="4.224277"
                        y3="13.558892"
                        z3="23.193334"/>
                  <atom elementType="C"
                        id="a82"
                        x3="5.401255"
                        y3="15.571339"
                        z3="21.886497"/>
                  <atom elementType="H"
                        id="a83"
                        x3="4.772302"
                        y3="15.838779"
                        z3="22.576049"/>
                  <atom elementType="H"
                        id="a84"
                        x3="6.16512"
                        y3="16.16685"
                        z3="21.948226"/>
                  <atom elementType="H"
                        id="a85"
                        x3="0.580125"
                        y3="15.536729"
                        z3="13.37821"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a85" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a10" order="S"/>
                  <bond atomRefs2="a15 a2" order="S"/>
                  <bond atomRefs2="a15 a59" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a1" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a62" order="S"/>
                  <bond atomRefs2="a16 a82" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" 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 a29" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a31 a40" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a58" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a50" order="S"/>
                  <bond atomRefs2="a45 a54" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a58 a67" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a63" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a65" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a67 a68" order="S"/>
                  <bond atomRefs2="a67 a69" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a71 a82" order="S"/>
                  <bond atomRefs2="a71 a80" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
                  <bond atomRefs2="a72 a74" order="S"/>
                  <bond atomRefs2="a72 a73" order="S"/>
                  <bond atomRefs2="a74 a76" order="S"/>
                  <bond atomRefs2="a74 a75" order="S"/>
                  <bond atomRefs2="a76 a78" order="S"/>
                  <bond atomRefs2="a76 a77" order="S"/>
                  <bond atomRefs2="a78 a80" order="S"/>
                  <bond atomRefs2="a78 a79" order="S"/>
                  <bond atomRefs2="a80 a81" order="S"/>
                  <bond atomRefs2="a82 a83" order="S"/>
                  <bond atomRefs2="a82 a84" order="S"/>
               </bondArray>
               <formula concise="C26H51N2KSi4Zn">
                  <atomArray count="26 51 2 1 4 1" elementType="C H N K Si Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">557.1409</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H8.C7H7.2C6H18NSi2.K.Zn/c2*1-7-5-3-2-4-6-7;2*1-8(2,3)7-9(4,5)6;;/h2-6H,1H3;2-6H,1H2;2*1-6H3;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,6,4,8,2,10,1;82,76,74,78,72,80,71;19,23,27,32,36,40,17,18,31;46,50,54,59,63,67,44,45,58;15;16/E:2*(3,4)(5,6);2*(1,2,3,4,5,6)(8,9);;/CRV:2.3,3.3,4.3,5.3,6.3,7.3;1.3,2.3,3.3,4.3,5.3,6.3,7.3;2*7.2;;/rA:85CCHC3HC3HC3HCHCHHK9ZnN4SiC5HHHCHHHCHHHSiCHHHCHHHCHHHN4SiCHHHCHHHCHHHSiC5HHH2CHHHCHHHC3C3HC3HC3HC3HC3HCHHH/rB:s1;s2;s2;s4;s4;s6;s6;s8;s1s8;s10;s1;s12;s12;s1s2s10;s15;s15s16;s17;s15s18;s19;s19;s19;s18;s23;s23;s23;s18;s27;s27;s27;s17;s31;s32;s32;s32;s31;s36;s36;s36;s31;s40;s40;s40;s15s16;s44;s45;s46;s46;s46;s45;s50;s50;s50;s45;s54;s54;s54;s44;s15s58;s59;s59;s15s59;s58;s63;s63;s63;s58;s67;s67;s67;;s71;s72;s72;s74;s74;s76;s76;s78;s71s78;s80;s16s71;s82;s82;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</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">-4662.16384758</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">6246.77948702</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-10908.94333460</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-18863.49874589</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">7954.55541129</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9331.28407157</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">4669.12022399</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">1.99851013</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">162.999920222402</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">161.999907878469</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">324.999828100871</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-109.599134099694</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-6.380983033235</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-115.980117132929</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.891138</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.141138</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="3576">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 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40.5853 40.6257 40.8048 40.8772 40.9419 41.0269 41.0404 41.1294 41.1968 41.2614 41.3602 41.3630 41.5067 41.6033 41.7108 41.7694 41.9211 41.9412 42.0908 42.1301 42.1784 42.1956 42.3126 42.5937 42.6719 42.7469 42.8072 42.8615 42.9444 42.9844 43.0920 43.1371 43.1557 43.2027 43.3319 43.3658 43.4593 43.5266 43.6781 43.7278 43.8672 43.8993 44.0265 44.0575 44.2215 44.2630 44.3747 44.4236 44.4624 44.5289 44.6325 44.6628 44.7155 44.8532 44.9774 45.0478 45.0989 45.1289 45.1425 45.2162 45.3241 45.5178 45.6489 45.7254 45.7937 45.8689 45.9602 46.0437 46.0984 46.1363 46.3278 46.4165 46.4647 46.5026 46.5941 46.6495 46.7828 46.8208 46.8633 46.9160 47.0243 47.0684 47.1328 47.1925 47.2687 47.3149 47.4543 47.4845 47.5542 47.5992 47.6540 47.8689 47.9781 48.0312 48.0634 48.1186 48.1897 48.2631 48.3359 48.5279 48.5386 48.6131 48.6918 48.8084 48.8412 48.9855 49.0656 49.1831 49.3132 49.3899 49.4559 49.4876 49.6019 49.7120 49.7744 49.8634 49.8638 49.9677 50.1559 50.2069 50.2802 50.3616 50.4854 50.5785 50.6193 50.7149 50.7518 50.8920 51.0001 51.1058 51.1387 51.2675 51.3041 51.4433 51.5070 51.6216 51.6699 51.7426 51.8581 51.9096 52.0031 52.1272 52.2428 52.4184 52.4765 52.5992 52.6666 52.7548 52.7863 52.8381 52.9256 53.0781 53.1472 53.2488 53.3202 53.3380 53.4073 53.4618 53.5327 53.5887 53.6344 53.7739 53.8492 53.9477 54.0130 54.1019 54.1521 54.1846 54.3085 54.3534 54.4291 54.5863 54.5983 54.6732 54.6940 54.7304 54.8814 54.9330 55.0314 55.0743 55.1333 55.2251 55.2747 55.3285 55.3660 55.4062 55.5134 55.6245 55.7001 55.7338 55.7694 55.8231 55.9178 55.9625 56.0078 56.1001 56.1391 56.1721 56.2321 56.3669 56.3960 56.4931 56.5726 56.6382 56.6968 56.7601 56.8271 56.8580 56.9080 56.9491 57.0259 57.0726 57.1224 57.1738 57.2500 57.3522 57.4214 57.4676 57.4999 57.6389 57.6675 57.7398 57.7856 57.8704 57.8852 57.8898 58.0024 58.1186 58.1348 58.1724 58.2829 58.3373 58.3976 58.4510 58.5011 58.6092 58.6489 58.7209 58.8101 58.8432 58.8943 58.9612 59.0423 59.0845 59.1386 59.2520 59.3413 59.3591 59.4973 59.5297 59.6334 59.6559 59.7356 59.7986 59.8249 59.9120 60.0276 60.0434 60.0740 60.1249 60.1930 60.2755 60.3181 60.3567 60.4574 60.4861 60.5394 60.6838 60.7332 60.7754 60.8002 60.8742 60.9661 61.0055 61.0478 61.0714 61.1103 61.1831 61.1996 61.2677 61.3404 61.3896 61.4602 61.5293 61.5532 61.6271 61.7269 61.7712 61.8566 61.8893 62.0158 62.1308 62.1684 62.2536 62.3182 62.3672 62.3998 62.4405 62.5283 62.5738 62.5951 62.6366 62.7147 62.7780 62.8039 62.9172 63.0500 63.0676 63.0831 63.1563 63.1914 63.2701 63.3596 63.4032 63.4458 63.5437 63.5750 63.6368 63.6699 63.7348 63.8064 63.8585 63.9180 63.9634 64.0144 64.0832 64.1399 64.1992 64.2402 64.3319 64.3899 64.4126 64.5385 64.5695 64.6181 64.6705 64.7089 64.7581 64.8322 64.8940 64.9705 64.9918 65.0507 65.1752 65.2131 65.3483 65.3928 65.4422 65.4680 65.5525 65.5969 65.6634 65.7406 65.7920 65.8760 65.9298 65.9743 65.9929 66.0711 66.0859 66.1192 66.2336 66.2677 66.4147 66.4218 66.5084 66.5314 66.5938 66.6937 66.7932 66.8426 66.8822 66.9160 66.9821 67.0310 67.0480 67.1765 67.2282 67.3076 67.4152 67.5184 67.5495 67.6100 67.7012 67.7468 67.8148 67.8273 67.9337 68.0037 68.0396 68.1236 68.1960 68.2050 68.2854 68.3503 68.3918 68.4936 68.4992 68.6095 68.6441 68.7638 68.7995 68.8709 68.9141 68.9305 68.9858 69.0154 69.0762 69.1283 69.1893 69.3214 69.3627 69.4438 69.5040 69.5485 69.6725 69.6935 69.7664 69.8367 69.8682 69.9431 70.0154 70.0537 70.1282 70.2194 70.2884 70.2991 70.4143 70.4508 70.5531 70.6366 70.6762 70.7062 70.7676 70.8823 70.9138 70.9703 71.0063 71.0869 71.1114 71.1611 71.2217 71.3177 71.3332 71.3596 71.5322 71.5941 71.6833 71.7107 71.8294 71.8451 71.8908 71.9437 71.9535 71.9906 72.1134 72.1717 72.2211 72.2524 72.3963 72.4461 72.5484 72.5672 72.6389 72.6848 72.8232 72.8959 72.9593 72.9882 73.0829 73.1669 73.2923 73.3427 73.3605 73.4782 73.5122 73.5673 73.6949 73.7202 73.7406 73.8160 73.8481 73.9676 73.9945 74.0988 74.1602 74.1707 74.1941 74.2679 74.3545 74.4341 74.4695 74.5130 74.5715 74.6529 74.7096 74.7900 74.8111 74.9163 74.9494 75.0009 75.0814 75.2069 75.2409 75.3199 75.3466 75.3966 75.5555 75.5928 75.6129 75.7124 75.8329 75.8491 75.9567 75.9926 76.0670 76.0879 76.1134 76.2794 76.3505 76.4404 76.5046 76.6115 76.6181 76.7173 76.8225 76.8812 76.9052 77.0292 77.0963 77.1423 77.2461 77.2508 77.3082 77.3634 77.4015 77.4742 77.5353 77.6292 77.7195 77.7671 77.8102 77.8619 77.8872 77.9656 78.0555 78.0882 78.1233 78.2443 78.2943 78.3543 78.4304 78.4696 78.5328 78.6041 78.6770 78.7481 78.8609 78.8776 78.9279 78.9518 79.0389 79.0964 79.2325 79.2579 79.3322 79.3496 79.4539 79.5786 79.5868 79.6324 79.6714 79.7797 79.8734 79.9046 79.9612 80.0635 80.1548 80.2010 80.2213 80.2774 80.3564 80.3912 80.3970 80.4815 80.5449 80.5814 80.6788 80.7172 80.7567 80.8830 80.9528 81.0152 81.0916 81.1116 81.2877 81.2987 81.3460 81.3887 81.4158 81.5115 81.5406 81.6363 81.6783 81.7650 81.8609 81.9470 81.9950 82.0289 82.0956 82.1920 82.2850 82.3370 82.4056 82.4479 82.4988 82.5396 82.6604 82.7273 82.7697 82.8455 82.9260 83.0125 83.0660 83.1568 83.2147 83.3425 83.3594 83.4489 83.6126 83.6923 83.7747 83.8501 83.9086 84.0162 84.0443 84.1349 84.1930 84.2134 84.2938 84.4275 84.5127 84.5545 84.6283 84.6585 84.7531 84.8914 84.9368 85.1266 85.1402 85.1794 85.2568 85.3393 85.4059 85.5508 85.6192 85.7895 85.8342 85.9778 86.0700 86.0907 86.1438 86.2491 86.3081 86.4267 86.4786 86.5115 86.6597 86.7007 86.8765 86.9152 86.9772 87.0596 87.1379 87.1468 87.2354 87.2525 87.4049 87.5102 87.5310 87.6789 87.7367 87.7554 87.8588 87.8792 87.9157 88.0623 88.1368 88.2019 88.2600 88.3162 88.3194 88.3746 88.5272 88.6128 88.6857 88.7653 88.8191 88.8923 89.0105 89.0580 89.1331 89.1401 89.2008 89.2214 89.3762 89.4132 89.5332 89.6163 89.7197 89.7919 89.8179 89.8981 89.9922 90.0392 90.0703 90.1870 90.2164 90.3479 90.3937 90.4548 90.5796 90.6765 90.7198 90.7971 90.8478 90.8784 90.9435 91.0655 91.1188 91.1972 91.3194 91.3853 91.4263 91.4771 91.5509 91.6244 91.6569 91.8117 91.8359 91.8619 91.9738 92.0339 92.0997 92.2089 92.2429 92.3423 92.4482 92.5509 92.6484 92.7150 92.7717 92.8479 92.9662 93.0821 93.1882 93.1951 93.3285 93.3801 93.4865 93.5572 93.5738 93.6391 93.7659 93.8462 93.9127 94.0712 94.1165 94.1802 94.3481 94.4989 94.6509 94.7021 94.7660 94.8920 94.9614 95.0979 95.1770 95.2566 95.3555 95.3992 95.5636 95.7022 95.7742 95.9068 96.0687 96.1579 96.3828 96.4708 96.5871 96.6554 96.8315 96.9138 96.9586 97.0795 97.1081 97.1771 97.2748 97.3012 97.4177 97.5216 97.7657 97.7703 97.8747 97.9134 98.0111 98.1088 98.2297 98.2436 98.5652 98.6520 98.8019 98.8389 98.8945 99.0249 99.0527 99.1850 99.2167 99.3100 99.3426 99.4432 99.5408 99.6387 99.8265 99.8432 99.9351 100.0716 100.1471 100.2167 100.2965 100.3586 100.4431 100.6225 100.6737 100.7184 100.7606 100.8814 100.9721 101.0426 101.0976 101.2190 101.3074 101.3594 101.4441 101.5134 101.6111 101.7256 101.8121 101.8702 101.9537 102.0459 102.0600 102.1763 102.2832 102.3717 102.3920 102.5381 102.6155 102.7325 102.7798 102.8586 102.9708 103.0486 103.0808 103.3504 103.4481 103.5189 103.7145 103.7616 103.8038 103.9530 103.9891 104.0753 104.3343 104.3706 104.4547 104.5622 104.7041 104.7769 104.8526 104.9164 104.9711 105.0669 105.2971 105.3225 105.4269 105.5063 105.6569 105.6847 105.8543 105.9973 106.0553 106.1837 106.2465 106.3861 106.5994 106.7879 106.8314 106.9722 107.0601 107.1615 107.2677 107.4787 107.5467 107.5975 107.6958 107.7534 107.8495 107.8836 108.0377 108.0754 108.2607 108.3857 108.4690 108.5431 108.6237 108.8414 108.9467 109.0248 109.2053 109.2983 109.4859 109.6290 109.6799 109.7602 109.8554 110.0299 110.1166 110.3357 110.4570 110.4899 110.6197 110.7332 110.8445 110.8898 110.9411 111.1770 111.3710 111.4094 111.6461 111.7265 111.9910 112.0458 112.1545 112.2479 112.4903 112.6569 112.8629 112.9579 113.0486 113.2369 113.2951 113.3724 113.4707 113.5440 113.6598 113.8073 113.8810 113.9714 114.0549 114.2320 114.3676 114.3848 114.4300 114.5632 114.6448 114.7425 114.8958 114.9540 114.9763 115.0740 115.1294 115.2731 115.3034 115.3519 115.4479 115.5040 115.6115 115.7293 115.8194 115.9386 116.0536 116.0616 116.1600 116.2937 116.3608 116.4737 116.6297 116.7722 116.8781 116.9236 117.0101 117.0843 117.2966 117.3099 117.3358 117.4801 117.5537 117.7166 117.7769 117.9092 118.0813 118.1942 118.2358 118.3084 118.4724 118.6828 118.7220 118.8149 118.9062 118.9885 119.0502 119.2477 119.2560 119.3749 119.4453 119.4567 119.5478 119.6628 119.8065 119.8421 119.9204 119.9878 119.9960 120.1932 120.2666 120.3614 120.4084 120.6796 120.7558 120.9001 120.9455 121.0648 121.1768 121.1983 121.4203 121.5810 121.6935 121.7784 121.8737 122.2099 122.3351 122.4714 122.6524 122.6636 122.7593 122.9794 123.2925 123.3324 123.5469 123.6115 123.7775 123.9467 124.0191 124.2347 124.4551 124.7053 124.7379 124.8482 125.0809 125.2633 125.3374 125.5778 125.7308 125.9228 126.2101 126.4445 126.5201 126.6893 126.7458 126.8453 127.0341 127.0717 127.1260 127.3556 127.4712 127.5395 127.6811 127.9965 128.2822 128.8162 128.9803 129.2567 129.3585 129.5091 129.7614 129.8875 129.9568 130.1771 130.3598 130.5615 131.2303 131.3946 131.7649 132.0594 132.1236 132.3475 132.5591 132.6747 132.9868 133.0387 133.2097 133.3590 133.5157 133.5253 133.7081 133.9083 134.6248 134.6920 134.8492 135.0520 135.3027 135.4230 136.2660 136.4219 136.8109 137.2510 137.3029 137.5302 137.9626 138.0416 138.6405 139.2449 139.6555 139.8832 140.2707 140.8723 141.0746 141.1223 141.3760 141.5839 141.8795 142.0960 142.5672 142.7954 143.0753 143.3653 143.4421 143.6103 143.7955 144.3037 144.7348 144.8060 144.8876 144.9712 145.3163 145.3994 145.7114 145.7247 145.8423 146.0432 146.1792 146.7539 147.2707 147.5393 147.8243 147.9515 148.1669 148.3344 148.9134 149.2782 149.7422 149.8504 149.9221 150.0107 150.3891 150.5642 150.7179 150.7727 150.9159 151.3020 151.3119 151.5266 151.7603 151.8013 151.9053 151.9852 152.0330 152.1841 152.2724 152.4301 152.4621 152.5796 152.6575 152.7643 152.8898 153.1226 153.1849 153.2639 153.4838 153.5937 153.6730 153.7207 153.8723 153.9433 154.0862 154.3268 154.4203 154.5590 154.6015 154.8210 155.0976 155.1775 155.2762 155.3497 155.5042 155.6062 155.6853 155.7198 155.7968 156.0809 156.1391 156.2125 156.3153 156.4550 156.6279 156.6663 156.7555 156.9560 157.0350 157.1143 157.2784 157.3641 157.4026 157.6367 157.6760 157.7957 157.9042 158.0026 158.1113 158.2744 158.3027 158.3905 158.5139 158.5709 158.6407 158.6943 158.7555 158.8938 158.9677 159.1075 159.1658 159.2599 159.3809 159.4342 159.7109 159.8418 159.9666 160.1385 160.3377 160.3590 160.4548 160.5430 160.6125 160.6933 160.8280 160.8478 160.9864 161.0112 161.0860 161.1571 161.2373 161.4323 161.4750 161.5999 161.6367 161.6901 161.7758 161.8948 162.0819 162.1000 162.2042 162.3065 162.4445 162.5744 162.6630 162.7334 162.8033 162.9362 163.0312 163.1761 163.4383 163.5533 163.6219 163.6788 163.7418 163.8361 163.9914 164.2196 164.2668 164.4117 164.4714 164.5533 164.6616 164.7809 164.8153 164.9580 165.0086 165.0580 165.1550 165.2290 165.3135 165.4331 165.6011 165.6344 165.6924 165.7192 165.7677 165.8131 165.8529 165.9789 166.0163 166.1268 166.1838 166.2664 166.3432 166.4345 166.5025 166.5679 166.7480 166.7645 166.8351 166.9331 166.9886 167.0786 167.0931 167.1418 167.2460 167.2767 167.3586 167.5074 167.6269 167.6986 167.7389 167.8397 167.9043 167.9502 167.9755 168.0745 168.1374 168.2356 168.2851 168.4049 168.4208 168.4778 168.5497 168.6619 168.7517 168.7669 168.8454 168.9298 169.0325 169.1089 169.1384 169.2067 169.2384 169.2701 169.3157 169.4577 169.5276 169.5809 169.6523 169.6952 169.7497 169.8147 169.8391 169.9075 169.9415 170.0987 170.1444 170.1839 170.4037 170.4673 170.5256 170.5998 170.6669 170.7362 170.7954 170.8965 170.9460 170.9919 171.0250 171.0974 171.1699 171.2108 171.2505 171.2890 171.3524 171.4193 171.4941 171.5462 171.5647 171.6465 171.7245 171.8013 171.8156 171.8769 171.9801 172.0227 172.0399 172.1934 172.2267 172.3244 172.4131 172.4387 172.5136 172.5328 172.7096 172.7560 172.8382 172.8918 173.0208 173.1080 173.1474 173.2735 173.3140 173.3489 173.3719 173.6178 173.7062 173.7862 173.9075 174.2145 174.2324 174.3309 174.3646 174.5461 174.6170 174.6605 174.7244 174.8080 174.8250 175.0128 175.1137 175.2439 175.2636 175.3156 175.4462 175.4968 175.6044 175.6951 175.7744 175.8017 175.9019 175.9311 176.0161 176.0372 176.0792 176.1028 176.3234 176.3743 176.4480 176.4617 176.5068 176.5800 176.6658 176.7925 176.9039 177.0027 177.0511 177.1045 177.1297 177.2140 177.2838 177.3501 177.4409 177.4546 177.5151 177.5293 177.5457 177.5814 177.6584 177.7096 177.7631 177.8092 177.8491 177.9026 177.9351 177.9997 178.1261 178.1475 178.2008 178.2816 178.3338 178.4540 178.5289 178.6501 178.6978 178.7682 178.9487 179.0815 179.1627 179.2635 179.3368 179.3697 179.5769 179.6595 179.7323 179.7848 179.8511 180.0763 180.1084 180.1434 180.3348 180.4528 180.4690 180.4838 180.6035 180.7512 180.8038 180.9443 181.0373 181.0859 181.1719 181.5973 181.7298 181.7610 181.8379 182.1385 182.1836 182.3968 182.5166 182.6494 182.7282 182.8156 182.8686 182.9703 183.0603 183.0991 183.1439 183.2399 183.2996 183.4725 183.5308 183.6279 183.6768 183.7702 183.9968 184.0509 184.1351 184.2214 184.3020 184.4588 184.5382 184.6501 184.6687 184.7726 184.8254 184.8780 184.9577 185.0515 185.0772 185.2204 185.2521 185.4540 185.4832 185.5924 185.6873 185.7660 185.9123 185.9476 186.0621 186.1483 186.2029 186.2688 186.3942 186.4128 186.4730 186.6254 186.6640 186.7566 186.8438 186.8688 186.9853 186.9960 187.0879 187.1807 187.2362 187.3167 187.3373 187.3776 187.4783 187.5273 187.6120 187.6795 187.7040 187.7771 187.8752 187.9478 188.0283 188.1325 188.1889 188.2440 188.3441 188.4697 188.5278 188.6912 188.7277 188.7931 188.8996 188.9818 189.0167 189.1328 189.2207 189.2749 189.3506 189.4367 189.5164 189.5642 189.7043 189.7448 189.8334 189.8592 189.9046 190.0296 190.1515 190.2166 190.2550 190.5551 190.6164 190.7317 190.7866 190.8687 190.9665 191.1591 191.3045 191.4274 191.4870 191.5615 191.6687 191.9108 192.1126 192.1845 192.3913 192.4533 192.6655 192.8053 192.9959 193.0392 193.2238 193.2723 193.3676 193.4794 193.4915 193.6474 193.7143 193.8346 193.8797 194.0177 194.1052 194.1793 194.2648 194.3668 194.4538 194.4810 194.5875 194.6605 194.6961 194.7893 194.8687 194.9189 194.9578 195.0133 195.0574 195.0872 195.1849 195.2441 195.3020 195.3816 195.4360 195.4430 195.5930 195.6647 195.7186 195.8284 195.8864 195.9332 195.9561 196.0355 196.1375 196.1832 196.2679 196.3882 196.5579 196.6455 196.7460 196.8786 196.9253 196.9848 197.0955 197.1242 197.1964 197.2755 197.3065 197.3219 197.4482 197.5091 197.5879 197.5979 197.6864 197.6949 197.7469 197.7797 197.8923 197.9187 197.9654 198.0851 198.1142 198.2357 198.2691 198.3376 198.5061 198.6759 198.7080 198.8029 198.8891 198.9200 199.0719 199.1143 199.2760 199.3455 199.5889 199.6848 199.7590 199.7703 199.9013 199.9675 200.0673 200.1435 200.2170 200.3275 200.4368 200.5445 200.7035 200.7877 200.8351 201.0531 201.2654 201.4351 201.6442 202.1576 202.2922 202.4795 202.5304 202.8450 202.9226 203.1978 203.6496 203.7884 204.0314 204.0766 204.3891 204.5127 204.6000 204.7465 204.8414 205.0625 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131.2648 131.4387 131.7870 132.0615 132.1300 132.3582 132.5868 132.7049 132.9902 133.0677 133.2234 133.3661 133.5232 133.5454 133.7123 133.9242 134.6471 134.7461 134.8554 135.0640 135.3117 135.4351 136.3355 136.4229 136.8953 137.2514 137.3714 137.5312 138.0004 138.0628 138.6896 139.3145 139.6565 139.9416 140.2714 140.9732 141.0784 141.1840 141.4330 141.5913 141.8967 142.1113 142.6116 142.8104 143.1650 143.3899 143.4703 143.6303 143.8033 144.3719 144.8112 144.8713 144.9252 144.9823 145.3281 145.4799 145.7723 145.8329 145.8709 146.1565 146.1991 146.7551 147.2740 147.6075 147.8444 148.0178 148.2487 148.4508 148.9640 149.4002 149.7443 149.8861 149.9408 150.0267 150.4172 150.5819 150.7290 150.8129 150.9454 151.3128 151.3161 151.5522 151.7848 151.8041 151.9335 152.0055 152.1134 152.1961 152.2967 152.4408 152.4891 152.5862 152.6686 152.7739 152.8992 153.1318 153.1904 153.2700 153.5003 153.6222 153.6975 153.7386 153.8808 153.9621 154.1085 154.3390 154.4296 154.5761 154.6364 154.8244 155.1230 155.1885 155.3048 155.3894 155.5064 155.6388 155.6931 155.7523 155.8167 156.1284 156.1779 156.2334 156.3362 156.4708 156.6398 156.7091 156.7873 157.0034 157.0620 157.1664 157.2986 157.3728 157.4099 157.6439 157.6883 157.8098 157.9184 158.0134 158.1167 158.2846 158.3092 158.3983 158.5300 158.5845 158.6701 158.7321 158.7708 158.9019 158.9763 159.1262 159.1732 159.2762 159.4036 159.4516 159.7669 159.9205 159.9721 160.1471 160.3503 160.3652 160.4605 160.5504 160.6346 160.7043 160.8609 160.9037 160.9931 161.0443 161.0992 161.2385 161.2620 161.4564 161.5460 161.6340 161.6384 161.6994 161.7821 161.9317 162.0986 162.1099 162.2237 162.3174 162.4494 162.5945 162.6688 162.7421 162.8106 162.9535 163.0340 163.1819 163.4567 163.6123 163.6605 163.7375 163.8107 163.8781 163.9938 164.2253 164.2924 164.4457 164.4780 164.5663 164.6766 164.7992 164.8272 164.9880 165.0285 165.0742 165.1876 165.2487 165.3281 165.4716 165.6115 165.6599 165.7147 165.7425 165.7900 165.8338 165.8705 166.0017 166.0307 166.1453 166.1994 166.2855 166.3673 166.4849 166.5405 166.5792 166.7645 166.7827 166.8476 166.9401 166.9948 167.0925 167.1071 167.1612 167.2574 167.3327 167.3811 167.5120 167.6327 167.7158 167.7572 167.8480 167.9094 167.9544 167.9934 168.1005 168.1608 168.2389 168.2964 168.4163 168.4308 168.4912 168.5592 168.6905 168.7594 168.7809 168.8596 168.9376 169.0429 169.1142 169.1536 169.2176 169.2512 169.2990 169.3231 169.4679 169.5402 169.6061 169.6654 169.7078 169.7578 169.8260 169.8552 169.9155 169.9558 170.1050 170.1565 170.1906 170.4206 170.4753 170.5386 170.6085 170.6789 170.7483 170.8001 170.9074 170.9591 170.9947 171.0364 171.1028 171.1779 171.2261 171.2572 171.2941 171.3609 171.4247 171.5061 171.5493 171.5704 171.6500 171.7324 171.8056 171.8679 171.8868 171.9864 172.0312 172.0695 172.1968 172.2612 172.3309 172.4233 172.4502 172.5188 172.5416 172.7203 172.7626 172.8418 172.8947 173.0283 173.1147 173.1808 173.2918 173.3244 173.3544 173.3891 173.6223 173.7104 173.8032 173.9196 174.2318 174.2567 174.3450 174.3923 174.5535 174.6585 174.6876 174.7364 174.8175 174.8679 175.0271 175.1503 175.2536 175.2848 175.3205 175.4529 175.5233 175.6161 175.7247 175.8049 175.8251 175.9157 175.9460 176.0249 176.0528 176.1037 176.1245 176.3297 176.3958 176.4561 176.4787 176.5121 176.5954 176.7025 176.8043 176.9108 177.0131 177.0890 177.1113 177.1421 177.2210 177.2994 177.3557 177.4500 177.4579 177.5207 177.5431 177.5489 177.5930 177.6708 177.7393 177.7687 177.8252 177.8625 177.9048 177.9423 178.0088 178.1399 178.1558 178.2213 178.2900 178.3472 178.4695 178.5371 178.6565 178.7489 178.7820 178.9884 179.1075 179.1650 179.2964 179.3574 179.3850 179.5854 179.6731 179.7356 179.8009 179.8630 180.0960 180.1237 180.1500 180.3948 180.4604 180.4749 180.5397 180.6260 180.7820 180.8200 181.0008 181.0835 181.0998 181.2185 181.6631 181.7324 181.7831 181.8846 182.1750 182.2268 182.4681 182.5805 182.6678 182.7727 182.8258 182.8819 183.0022 183.1057 183.1068 183.1733 183.2484 183.3371 183.4816 183.5363 183.6396 183.7019 183.7921 184.0119 184.0607 184.1452 184.2459 184.3103 184.4824 184.5409 184.6665 184.6784 184.7861 184.8540 184.8835 184.9668 185.0563 185.0933 185.2244 185.2607 185.4652 185.4924 185.5993 185.6924 185.7860 185.9218 185.9643 186.0693 186.1562 186.2295 186.2776 186.4066 186.4186 186.4932 186.6492 186.6776 186.7628 186.8526 186.8793 186.9971 187.0003 187.0981 187.1891 187.2469 187.3231 187.3458 187.3897 187.4815 187.5430 187.6162 187.6905 187.7319 187.7825 187.8841 187.9556 188.0410 188.1897 188.2023 188.2522 188.3726 188.4796 188.5760 188.6968 188.7521 188.8038 188.9152 189.0001 189.0310 189.1520 189.2950 189.3855 189.4089 189.4582 189.5222 189.5817 189.7220 189.7884 189.8395 189.8881 189.9200 190.0459 190.1569 190.2603 190.2861 190.5787 190.6256 190.7559 190.7922 190.8762 191.0381 191.1888 191.3103 191.4321 191.4946 191.5809 191.7676 191.9751 192.1406 192.2826 192.3934 192.4565 192.7480 192.8660 193.0052 193.0691 193.2549 193.2926 193.3713 193.5055 193.5299 193.6622 193.7264 193.8431 193.8915 194.0309 194.1199 194.1876 194.2793 194.3822 194.4627 194.5036 194.6124 194.6737 194.7156 194.8140 194.8711 194.9304 194.9814 195.0444 195.0637 195.0960 195.1902 195.2705 195.3204 195.3966 195.4425 195.4495 195.6111 195.6773 195.7497 195.8324 195.9038 195.9404 195.9634 196.0395 196.1633 196.1903 196.2775 196.3919 196.5661 196.6649 196.7730 196.8855 196.9409 196.9920 197.1037 197.1524 197.2282 197.2784 197.3157 197.3370 197.4504 197.5205 197.5964 197.6025 197.6883 197.7111 197.7562 197.7973 197.8979 197.9302 197.9748 198.1034 198.1212 198.2451 198.2796 198.3461 198.5095 198.6954 198.7208 198.8205 198.8973 198.9323 199.0811 199.1179 199.2948 199.3586 199.6233 199.7012 199.7959 199.8292 199.9185 199.9820 200.0727 200.1473 200.2832 200.3936 200.4673 200.5561 200.7692 200.8095 200.8899 201.0545 201.2657 201.4524 201.7083 202.1851 202.3305 202.5239 202.5522 202.8731 202.9779 203.2860 203.6844 203.7951 204.0678 204.1248 204.4034 204.5187 204.6032 204.7536 204.8523 205.1079 205.1678 205.2063 205.2566 205.3325 205.5254 205.5816 205.7127 205.8459 205.9283 206.0443 206.2147 206.3108 206.4232 206.4878 206.5811 206.6302 206.6950 206.7544 206.8777 206.9699 207.0562 207.1757 207.1955 207.2834 207.4283 207.4821 207.6365 207.6979 207.7452 207.8307 207.9488 208.0251 208.1726 208.3415 208.4413 208.4861 208.5573 208.6451 208.7400 208.7741 208.8521 208.9808 209.0203 209.0815 209.2006 209.2520 209.3408 209.3840 209.4209 209.5037 209.5541 209.5974 209.6886 209.6962 209.7909 209.8310 209.9375 210.0068 210.0605 210.0704 210.1793 210.3301 210.3555 210.4073 210.5191 210.5975 210.6815 210.7155 210.7319 210.8846 210.9761 210.9957 211.0292 211.0771 211.1057 211.3485 211.4095 211.4426 211.4948 211.5693 211.6543 211.7412 211.8162 211.8437 211.8611 211.9962 212.0486 212.1268 212.1513 212.2135 212.3696 212.5148 212.5502 212.6368 212.8607 213.0231 213.0493 213.1330 213.2921 213.3826 213.5144 213.6713 213.6789 213.8784 213.9455 214.0061 214.1828 214.3197 214.3907 214.4845 214.5428 214.6553 214.7660 214.9465 215.1139 215.3283 215.4962 215.5887 215.7669 215.8481 216.0834 216.1958 216.3270 216.4110 216.4733 216.5619 216.7405 216.8670 216.9811 217.0447 217.2587 217.4060 217.4213 217.6552 217.6981 217.8299 217.8934 218.0806 218.1865 218.2274 218.4045 218.5070 218.6063 218.6959 218.8483 218.9631 219.0631 219.2521 219.3284 219.5173 219.6422 219.7601 219.8322 219.9289 219.9868 220.0453 220.1581 220.2194 220.2335 220.3927 220.5671 220.6676 220.7191 220.7674 220.8377 220.9282 221.0955 221.1604 221.2730 221.3352 221.3920 221.5310 221.5599 221.6183 221.6650 221.7111 221.8267 221.8996 221.9524 222.0733 222.1070 222.1661 222.1828 222.2750 222.3621 222.4639 222.5756 222.6025 222.7481 222.8134 222.8326 222.9052 222.9918 223.0297 223.1337 223.1663 223.1955 223.2723 223.3292 223.3642 223.4974 223.5348 223.6543 223.7277 223.7744 223.7769 223.8688 223.9156 223.9502 224.0194 224.0781 224.2354 224.2596 224.3355 224.3548 224.5216 224.6174 224.6655 224.7560 224.7750 224.8134 224.9048 224.9533 224.9781 225.0785 225.1511 225.2001 225.3602 225.3798 225.5024 225.5378 225.6446 225.6539 225.7681 225.8834 225.9799 226.0913 226.2093 226.2162 226.6370 226.6912 226.9475 227.1726 227.3826 227.4460 227.6098 227.7238 227.8556 227.8870 227.9607 228.1213 228.2477 228.2725 228.3607 228.4861 228.5514 228.6505 228.7839 228.8422 228.9372 229.0351 229.2182 229.2769 229.4127 229.5633 229.6564 229.7049 229.7979 229.8545 229.8997 230.0123 230.0907 230.2025 230.2503 230.2996 230.3615 230.4306 230.4769 230.5344 230.6940 230.7526 230.8102 230.8795 230.9411 231.0658 231.0980 231.1493 231.2831 231.3716 231.4329 231.5338 231.5960 231.6480 231.7375 231.7792 231.8952 231.9508 232.0860 232.1999 232.2739 232.4385 232.5281 232.6436 232.7546 232.9508 233.0381 233.1349 233.2664 233.3063 233.3522 233.4758 233.5798 233.6584 233.7099 233.8005 233.8862 233.9313 233.9857 234.0560 234.0814 234.2572 234.3053 234.3600 234.4683 234.5046 234.5918 234.6683 234.8690 234.9587 234.9944 235.0137 235.1795 235.2002 235.2688 235.2956 235.3569 235.5165 235.5593 235.6173 235.7055 235.7946 235.8482 235.8614 235.9665 236.0917 236.1695 236.2010 236.2816 236.3345 236.4519 236.5835 236.6373 236.6975 236.7232 236.7955 236.8769 236.9900 237.0683 237.1080 237.2521 237.3630 237.4158 237.5069 237.5834 237.6229 237.6436 237.7379 237.8064 237.8479 237.9260 238.0462 238.0483 238.1989 238.2545 238.3310 238.4528 238.5864 238.6178 238.6613 238.7251 238.7611 238.8151 238.9437 238.9958 239.0502 239.0973 239.1811 239.2348 239.2940 239.3008 239.4294 239.4862 239.5095 239.6369 239.8339 239.8884 239.9400 240.0040 240.0703 240.1004 240.2656 240.2742 240.3077 240.3716 240.4052 240.4659 240.5940 240.6244 240.6787 240.7885 240.8907 240.9267 240.9451 241.0598 241.1375 241.1779 241.2748 241.3306 241.3800 241.5751 241.6176 241.7382 241.7695 241.8718 242.0089 242.0665 242.1326 242.2775 242.3687 242.4807 242.5976 242.7013 242.7166 242.9214 243.0093 243.0987 243.2496 243.3890 243.4143 243.4780 243.8559 244.0182 244.1145 244.4326 244.6170 244.8184 244.9165 245.1092 245.1296 245.4755 245.5196 245.9798 246.0542 246.5356 246.5697 246.8196 246.9757 247.0777 247.1932 247.3107 247.4495 247.5976 247.6530 247.7222 247.8392 247.8493 247.9428 248.2232 248.3376 248.4315 248.5965 248.6243 248.8269 248.8966 249.0882 249.2433 249.3644 249.7136 249.8095 249.8478 249.9673 250.3021 250.4193 250.6381 250.7838 250.8707 251.0553 251.1873 251.3678 251.5621 252.0667 252.6282 253.7035 253.8741 254.0520 254.2154 254.5732 254.6221 254.6652 254.9090 255.0154 255.1725 255.3312 255.4385 255.5821 255.7750 255.9813 256.2293 256.3016 256.3781 256.4202 256.4977 256.5623 256.7711 256.7835 256.9329 257.0936 257.1937 257.3606 257.5021 257.5341 257.6284 257.6905 257.7344 257.7610 257.8708 257.9125 257.9560 258.0125 258.0523 258.1415 258.1781 258.3542 258.3796 258.4071 258.5748 258.6688 258.7363 258.8290 259.1387 259.3628 259.4936 259.6446 259.7840 259.8006 259.8503 259.9210 260.1329 260.3441 260.5035 260.5345 260.6501 260.9165 260.9673 261.1822 261.4371 261.6352 261.7761 261.9533 262.0074 262.1910 262.3437 262.4086 262.6066 262.6492 262.9422 263.0596 263.2859 263.5573 263.6905 263.9428 263.9854 264.3461 264.4202 265.4672 265.8667 265.8861 267.0376 267.1569 267.3498 267.7712 268.5146 268.5566 268.6031 268.8444 268.8885 268.9877 269.0520 269.1235 269.1365 269.2283 269.2796 269.2997 269.3353 269.3757 269.4072 269.4747 269.5031 269.5463 269.5807 269.6136 269.7482 269.7735 269.8389 269.8968 269.9260 269.9810 270.0380 270.2571 270.4489 270.8969 271.0492 271.1667 271.6540 272.2526 272.7350 272.8492 273.4746 273.8806 274.8868 274.9512 275.0722 275.3484 276.9184 277.5268 278.1750 279.2272 279.8318 280.0858 280.7093 281.1834 281.4475 282.2065 282.3736 282.6443 282.9154 283.2251 283.7692 284.0264 284.8726 285.2471 286.0249 286.8886 287.6679 287.9360 288.6284 288.8588 289.2495 289.4826 289.8804 290.0143 290.3050 290.5196 290.6764 290.9249 291.1001 291.4163 291.4556 291.5266 291.6086 291.7862 291.9231 292.0547 292.2129 292.4329 292.5043 292.5422 292.6701 293.0047 293.1455 293.2640 293.5955 293.7247 293.9884 294.1981 294.6074 295.3137 295.4464 295.4950 295.7090 295.8631 296.0450 296.2745 296.4031 296.4354 296.5845 296.7548 296.9214 296.9875 297.1079 297.2742 297.3002 297.4129 297.6233 297.6575 297.7149 297.8412 297.8625 298.0085 298.0849 298.3746 298.4286 298.4457 298.5662 298.7041 298.7968 299.0267 299.0392 299.3235 299.3954 299.4689 299.5656 299.7277 299.8668 299.9990 300.0618 300.1037 300.2619 300.4632 300.5455 300.6081 300.6330 300.9784 301.0203 301.2796 301.5721 301.7465 301.9032 302.1479 302.2256 302.4070 302.6783 302.7988 303.0164 303.0915 303.2522 303.3443 303.4794 303.5219 303.5843 303.6778 303.7911 303.9044 304.0961 304.1327 304.1457 304.1985 304.5058 304.5440 304.6841 304.7170 304.8068 305.0633 305.1425 305.2860 305.6702 305.7098 305.9061 306.0227 306.3201 306.6321 307.0331 307.9877 308.4434 308.6485 309.2190 310.2826 310.5790 311.0193 311.1994 311.8459 312.0325 312.2761 312.5146 312.5619 312.6694 312.7385 312.7773 312.8702 313.1549 313.3108 313.5706 317.2739 317.5795 317.6681 317.8208 317.8628 317.9808 317.9980 318.0648 318.1469 318.2704 318.3971 318.4865 318.5350 318.6238 318.6711 318.7981 318.8516 318.8615 318.9569 319.0210 319.1452 319.2637 319.2887 319.4516 319.5095 319.6252 319.7391 319.7984 320.7541 321.2455 321.6068 321.7820 322.8766 322.9597 323.1214 323.3082 323.4706 323.5876 323.6248 323.9387 324.0243 324.1692 324.5814 324.7262 324.8440 325.2970 325.5840 331.2883 331.5673 332.1985 332.3495 340.7739 341.9527 342.6204 343.3687 349.1948 354.7154 355.2420 355.9183 356.6548 362.2253 362.5232 363.1332 363.5155 363.6191 363.7897 364.2344 364.5450 366.8825 367.5825 368.3494 369.3125 377.4085 377.7853 378.5245 378.7497 379.1612 379.2656 379.6192 379.6685 380.0212 380.1673 380.4271 380.4775 381.0253 406.8301 419.2441 484.8155 485.4065 485.5664 486.2058 674.1971 675.1735 675.3882 675.7115 676.2072 677.6532 680.8369 768.0877 768.2855 768.3520 768.5846 768.8241 769.1056 769.3264 770.8270 771.2427 781.9979 784.1599 794.0468 795.2730 801.4249 802.0323 804.7293 807.6816 808.1666 814.4596 814.7597 814.9236 815.0801 815.3233 815.5433 815.7985 815.9494 815.9986 816.5893 816.7954 818.5297 819.0849 819.4246 819.6729 820.6026 821.5832 1043.9975 1044.5012 1317.8565 1385.3045 1620.5034 1621.0507 1621.1088 1621.7175 4047.2796 4049.7606 4058.1531 4059.4418 4067.1200 4067.7747 4069.6263 4072.5333 4073.0981 4079.7727 4080.3455 4081.1427 4082.4329 4082.8997 4083.0773 4083.3704 4083.5821 4083.6029 4084.2564 4084.5680 4086.0990 4086.3212 4086.8889 4087.1145 4087.2914 4087.5361 4360.1857 5405.5631 5406.0954 8695.8115 8696.6516 8696.7743 8697.6953 9408.2448 27481.7524</array>
                     <scalar dataType="xsd:string" dictRef="o:spin">DOWN</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="85">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="85">C C H C H C H C H C H C H H K Zn N Si C H H H C H H H C H H H Si C H H H C H H H C H H H N Si C H H H C H H H C H H H Si C H H H C H H H C H H H C C H C H C H C H C H C H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="85">0.040276 -0.138820 0.142230 -0.157782 0.139988 -0.116957 0.155296 -0.161878 0.143261 -0.137201 0.133209 -0.203932 0.076540 0.075595 0.575400 1.262034 -0.703423 0.720963 -0.407233 0.043457 0.080187 0.036115 -0.424421 0.083875 0.055618 0.074239 -0.384163 0.081989 0.073953 0.036186 0.733884 -0.385797 0.073195 0.075450 0.041116 -0.393300 0.074143 0.054021 0.074392 -0.437680 0.030583 0.091373 0.086725 -0.686367 0.786614 -0.459256 0.052915 0.076241 0.089850 -0.416998 0.070184 0.053646 0.079260 -0.399860 0.070753 0.077497 0.046103 0.650347 -0.372326 0.066632 0.069765 0.002306 -0.376735 0.036741 0.080211 0.073496 -0.448885 0.094522 0.068361 0.078508 0.137529 -0.111159 0.123047 -0.144272 0.146055 -0.053665 0.147756 -0.142448 0.151160 -0.125939 0.134147 -0.293698 0.054992 0.106850 0.093412</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="85">-0.000034 -0.000424 0.000244 -0.000095 0.000212 -0.000032 0.000022 -0.000108 0.000063 0.000150 -0.000024 -0.000063 0.000054 0.000057 0.011874 -0.001775 0.075688 -0.002445 0.000111 -0.000119 0.000038 0.000002 0.002068 0.000012 -0.000232 0.000434 0.001542 -0.000039 -0.000490 0.000355 -0.003545 0.002167 -0.000143 0.000360 0.000064 -0.000563 0.000084 0.000080 0.000102 0.001032 0.000312 -0.000730 -0.000078 0.032016 -0.003101 0.001487 -0.000447 0.000327 -0.000281 0.000542 -0.000131 -0.000096 0.000027 0.000876 -0.000095 0.000172 0.000109 -0.002106 0.000088 -0.000027 -0.000015 0.000088 0.002387 0.000023 -0.000907 0.000014 0.000874 0.000041 -0.000072 0.000030 -0.083589 0.322102 -0.014677 -0.277840 0.014363 0.404344 -0.024596 -0.277562 0.013819 0.344595 -0.016568 0.466544 0.004303 0.006747 0.000001</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="85">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="85">C C H C H C H C H C H C H H K Zn N Si C H H H C H H H C H H H Si C H H H C H H H C H H H N Si C H H H C H H H C H H H Si C H H H C H H H C H H H C C H C H C H C H C H C H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="85">0.000613 0.232777 -0.177766 0.250960 -0.177936 0.232360 -0.180069 0.241335 -0.176080 0.241518 -0.179354 0.404420 -0.130540 -0.132295 -0.415615 0.022435 0.306308 -0.043029 0.498079 -0.144886 -0.138695 -0.137729 0.460189 -0.160680 -0.159080 -0.151461 0.457746 -0.156514 -0.150924 -0.164015 -0.012557 0.463416 -0.155433 -0.151605 -0.158312 0.454205 -0.163097 -0.164825 -0.155486 0.464874 -0.162678 -0.148314 -0.160866 0.304181 -0.027642 0.463059 -0.163710 -0.159523 -0.149707 0.454484 -0.162451 -0.165126 -0.155101 0.468243 -0.158364 -0.151574 -0.157201 -0.019744 0.495878 -0.144970 -0.139802 -0.138885 0.454541 -0.164467 -0.157602 -0.154682 0.458973 -0.162814 -0.164357 -0.154428 0.006602 0.241764 -0.182701 0.247538 -0.183667 0.251593 -0.176545 0.236863 -0.181561 0.253565 -0.184342 0.394077 -0.136282 -0.134912 -0.020593</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="85">0.000001 -0.000005 -0.000000 0.000005 0.000003 0.000005 0.000001 0.000004 0.000001 -0.000003 -0.000001 0.000004 0.000002 0.000001 -0.000325 0.086086 0.053051 0.003348 -0.000049 -0.000004 0.000002 -0.000012 0.001040 0.000142 0.000084 0.000339 -0.000267 0.000093 -0.000155 0.000041 0.001391 0.001266 0.000114 0.000404 0.000160 -0.000346 -0.000019 0.000016 -0.000119 -0.000538 -0.000062 -0.000160 0.000017 0.019827 0.000487 0.000049 0.000095 0.000009 -0.000012 0.000320 0.000065 0.000418 0.000050 0.000547 0.000053 0.000169 0.000080 0.001654 0.000086 0.000008 0.000038 0.000004 0.000253 0.000548 -0.000010 0.000049 0.000371 0.000061 0.000028 0.000117 0.072489 0.139126 0.034800 -0.066095 -0.028894 0.160131 0.043208 -0.060948 -0.028423 0.155381 0.037688 0.280467 0.045235 0.044913 0.000001</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="85">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="85">C C H C H C H C H C H C H H K Zn N Si C H H H C H H H C H H H Si C H H H C H H H C H H H N Si C H H H C H H H C H H H Si C H H H C H H H C H H H C C H C H C H C H C H C H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="85">5.9597 6.1388 0.8578 6.1578 0.8600 6.1170 0.8447 6.1619 0.8567 6.1372 0.8668 6.2039 0.9235 0.9244 18.4246 28.7380 7.7034 13.2790 6.4072 0.9565 0.9198 0.9639 6.4244 0.9161 0.9444 0.9258 6.3842 0.9180 0.9260 0.9638 13.2661 6.3858 0.9268 0.9246 0.9589 6.3933 0.9259 0.9460 0.9256 6.4377 0.9694 0.9086 0.9133 7.6864 13.2134 6.4593 0.9471 0.9238 0.9101 6.4170 0.9298 0.9464 0.9207 6.3999 0.9292 0.9225 0.9539 13.3497 6.3723 0.9334 0.9302 0.9977 6.3767 0.9633 0.9198 0.9265 6.4489 0.9055 0.9316 0.9215 5.8625 6.1112 0.8770 6.1443 0.8539 6.0537 0.8522 6.1424 0.8488 6.1259 0.8659 6.2937 0.9450 0.8932 0.9066</array>
                     <array dataType="xsd:double" dictRef="o:za" size="85">6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 19.0000 30.0000 7.0000 14.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 14.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 7.0000 14.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 14.0000 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 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="85">0.0403 -0.1388 0.1422 -0.1578 0.1400 -0.1170 0.1553 -0.1619 0.1433 -0.1372 0.1332 -0.2039 0.0765 0.0756 0.5754 1.2620 -0.7034 0.7210 -0.4072 0.0435 0.0802 0.0361 -0.4244 0.0839 0.0556 0.0742 -0.3842 0.0820 0.0740 0.0362 0.7339 -0.3858 0.0732 0.0754 0.0411 -0.3933 0.0741 0.0540 0.0744 -0.4377 0.0306 0.0914 0.0867 -0.6864 0.7866 -0.4593 0.0529 0.0762 0.0899 -0.4170 0.0702 0.0536 0.0793 -0.3999 0.0708 0.0775 0.0461 0.6503 -0.3723 0.0666 0.0698 0.0023 -0.3767 0.0367 0.0802 0.0735 -0.4489 0.0945 0.0684 0.0785 0.1375 -0.1112 0.1230 -0.1443 0.1461 -0.0537 0.1478 -0.1424 0.1512 -0.1259 0.1341 -0.2937 0.0550 0.1068 0.0934</array>
                     <array dataType="xsd:double" dictRef="o:va" size="85">3.6506 3.7154 0.9842 3.8629 0.9969 3.7911 0.9684 3.8553 0.9870 3.7382 0.9836 3.8785 0.9967 0.9930 0.5401 1.2452 2.7699 4.0011 3.7831 1.0229 1.0379 1.0174 3.8451 1.0240 1.0262 1.0357 3.8455 1.0238 1.0389 1.0281 3.9624 3.8309 1.0241 1.0348 1.0224 3.8284 1.0261 1.0235 1.0317 3.8148 1.0289 1.0314 0.9966 2.7879 3.9103 3.8082 1.0159 1.0249 1.0361 3.8233 1.0294 1.0372 1.0276 3.8156 1.0299 1.0329 1.0252 4.0817 3.7954 1.0176 1.0411 1.0219 3.8282 1.0365 1.0154 1.0252 3.8520 1.0103 1.0170 1.0332 3.5517 3.7302 1.0008 3.8537 0.9765 3.7981 0.9695 3.8323 0.9697 3.7744 0.9796 3.6011 1.0297 0.9954 1.0044</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="85">3.6506 3.7154 0.9842 3.8629 0.9969 3.7911 0.9684 3.8553 0.9870 3.7382 0.9836 3.8785 0.9967 0.9930 0.5400 1.2356 2.7647 4.0011 3.7831 1.0229 1.0379 1.0174 3.8451 1.0240 1.0262 1.0357 3.8455 1.0238 1.0389 1.0281 3.9624 3.8309 1.0241 1.0348 1.0224 3.8284 1.0261 1.0235 1.0317 3.8148 1.0289 1.0314 0.9966 2.7870 3.9103 3.8082 1.0159 1.0249 1.0361 3.8233 1.0294 1.0372 1.0276 3.8156 1.0299 1.0329 1.0252 4.0817 3.7954 1.0176 1.0411 1.0219 3.8282 1.0365 1.0154 1.0252 3.8520 1.0103 1.0170 1.0332 3.5362 3.6564 1.0004 3.8038 0.9761 3.6886 0.9686 3.7826 0.9694 3.6892 0.9791 3.3992 1.0292 0.9948 1.0044</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="85">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 0.0001 0.0096 0.0052 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 0.0009 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 0.0154 0.0738 0.0004 0.0499 0.0004 0.1095 0.0009 0.0497 0.0003 0.0851 0.0005 0.2019 0.0005 0.0006 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="86">1.2930 1.3005 0.9602 0.9840 1.3653 0.9929 1.3505 0.9741 1.3607 0.9864 1.3611 0.9913 0.9801 0.9719 0.9786 0.1579 0.1331 0.3984 0.4460 0.2569 1.1443 1.1452 0.8606 0.9005 0.9012 0.9787 0.9879 0.9677 0.9810 0.9809 0.9857 0.9807 0.9928 0.9797 0.8831 0.8945 0.8518 0.9855 0.9885 0.9746 0.9802 0.9776 0.9838 0.9788 0.9917 0.9694 1.1029 1.1775 0.8540 0.8691 0.8629 0.9728 0.9830 0.9859 0.9860 0.9857 0.9856 0.9873 0.9848 0.9736 0.8530 0.8880 0.9245 0.9802 0.9883 0.9734 0.9779 0.9839 0.9808 0.9752 0.9739 0.9835 1.1397 1.1879 1.1089 1.0011 1.4181 0.9871 1.2883 0.9870 1.3035 0.9812 1.3961 0.9886 0.9667 0.9611</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="86">0 1 0 9 0 11 1 2 1 3 3 4 3 5 5 6 5 7 7 8 7 9 9 10 11 12 11 13 11 84 14 16 14 43 15 16 15 43 15 81 16 17 16 30 17 18 17 22 17 26 18 19 18 20 18 21 22 23 22 24 22 25 26 27 26 28 26 29 30 31 30 35 30 39 31 32 31 33 31 34 35 36 35 37 35 38 39 40 39 41 39 42 43 44 43 57 44 45 44 49 44 53 45 46 45 47 45 48 49 50 49 51 49 52 53 54 53 55 53 56 57 58 57 62 57 66 58 59 58 60 58 61 62 63 62 64 62 65 66 67 66 68 66 69 70 71 70 79 70 81 71 72 71 73 73 74 73 75 75 76 75 77 77 78 77 79 79 80 81 82 81 83</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mp2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">-4665.460143881</scalar>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.108219797</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-4665.568363677539</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-3.65832 3.97375 0.31543 -0.52170 -0.45301 -0.97471 -7.15982 7.58036 0.42054</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.10743</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.81488</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
