<?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="5">1 2 3 4 5</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="5">8s4p2d 8s4p2d 4s2p 8s5p2d 7s6p5d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">4s2p2d 4s2p2d 2s2p 4s3p2d 6s5p4d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="57">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="57">C C C C C N C C C C H C N C C H C O C O N N C H H H C H H H C H H H C H H H Dy N O O O N O O O N O O O H H C N C N</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="57">1 1 1 1 1 2 1 1 1 1 3 1 2 1 1 3 1 4 1 4 2 2 1 3 3 3 1 3 3 3 1 3 3 3 1 3 3 3 5 2 4 4 4 2 4 4 4 2 4 4 4 3 3 1 2 1 2</array>
                  </list>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Dy</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">38</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Dy</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-2.337684"
                        y3="-2.968024"
                        z3="-2.824631"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.571319"
                        y3="-1.989834"
                        z3="-3.447566"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.424796"
                        y3="-2.993234"
                        z3="-1.411399"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.916619"
                        y3="-1.018492"
                        z3="-2.653438"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.705813"
                        y3="-1.99633"
                        z3="-0.692589"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.991481"
                        y3="-1.040259"
                        z3="-1.31704"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.160863"
                        y3="-3.990515"
                        z3="-0.666297"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.126629"
                        y3="-4.015479"
                        z3="0.732689"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.353514"
                        y3="-3.044219"
                        z3="1.473803"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.667335"
                        y3="-2.024483"
                        z3="0.75494"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.456155"
                        y3="-2.000034"
                        z3="-4.536295"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.19899"
                        y3="-3.061178"
                        z3="2.881383"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-0.924971"
                        y3="-1.089402"
                        z3="1.372948"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.819281"
                        y3="-1.081187"
                        z3="2.705469"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.427005"
                        y3="-2.084503"
                        z3="3.499748"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.273815"
                        y3="-2.122441"
                        z3="4.582486"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.059616"
                        y3="0.026715"
                        z3="-3.145783"/>
                  <atom elementType="O"
                        id="a18"
                        x3="1.005351"
                        y3="0.316925"
                        z3="-2.355801"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.105798"
                        y3="0.017516"
                        z3="3.1809"/>
                  <atom elementType="O"
                        id="a20"
                        x3="0.946522"
                        y3="0.442485"
                        z3="2.335071"/>
                  <atom elementType="N"
                        id="a21"
                        x3="-0.062895"
                        y3="0.594538"
                        z3="-4.351538"/>
                  <atom elementType="N"
                        id="a22"
                        x3="0.052138"
                        y3="0.508687"
                        z3="4.426175"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.253462"
                        y3="0.530441"
                        z3="-5.198487"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.089912"
                        y3="-0.146149"
                        z3="-6.059015"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.134301"
                        y3="0.210953"
                        z3="-4.621789"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.448263"
                        y3="1.547504"
                        z3="-5.582407"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.987804"
                        y3="1.500579"
                        z3="-4.8130"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.933823"
                        y3="1.267192"
                        z3="-4.302228"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.102036"
                        y3="1.373685"
                        z3="-5.90356"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.702766"
                        y3="2.549676"
                        z3="-4.60112"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-1.044405"
                        y3="0.309821"
                        z3="5.373866"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.966168"
                        y3="0.003387"
                        z3="4.856741"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.770909"
                        y3="-0.432582"
                        z3="6.147951"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.23787"
                        y3="1.27746"
                        z3="5.869182"/>
                  <atom elementType="C"
                        id="a35"
                        x3="1.082278"
                        y3="1.457219"
                        z3="4.849893"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.719005"
                        y3="2.495901"
                        z3="4.724507"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.297447"
                        y3="1.27908"
                        z3="5.917988"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.99303"
                        y3="1.312546"
                        z3="4.249967"/>
                  <atom elementType="Dy"
                        id="a39"
                        x3="0.448904"
                        y3="0.611416"
                        z3="-0.013396"/>
                  <atom elementType="N"
                        id="a40"
                        x3="2.790004"
                        y3="-1.155086"
                        z3="0.07509"/>
                  <atom elementType="O"
                        id="a41"
                        x3="3.775315"
                        y3="-1.891672"
                        z3="0.115986"/>
                  <atom elementType="O"
                        id="a42"
                        x3="2.896272"
                        y3="0.12014"
                        z3="0.075819"/>
                  <atom elementType="O"
                        id="a43"
                        x3="1.599386"
                        y3="-1.62051"
                        z3="0.028664"/>
                  <atom elementType="N"
                        id="a44"
                        x3="-2.098064"
                        y3="2.000524"
                        z3="-0.598274"/>
                  <atom elementType="O"
                        id="a45"
                        x3="-3.138642"
                        y3="2.611167"
                        z3="-0.84547"/>
                  <atom elementType="O"
                        id="a46"
                        x3="-1.098661"
                        y3="2.019528"
                        z3="-1.399238"/>
                  <atom elementType="O"
                        id="a47"
                        x3="-1.952376"
                        y3="1.310154"
                        z3="0.465196"/>
                  <atom elementType="N"
                        id="a48"
                        x3="1.228089"
                        y3="3.460833"
                        z3="0.183576"/>
                  <atom elementType="O"
                        id="a49"
                        x3="1.535434"
                        y3="4.653485"
                        z3="0.239084"/>
                  <atom elementType="O"
                        id="a50"
                        x3="0.354822"
                        y3="2.950627"
                        z3="0.964858"/>
                  <atom elementType="O"
                        id="a51"
                        x3="1.76389"
                        y3="2.663049"
                        z3="-0.659634"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.672856"
                        y3="-3.84903"
                        z3="3.481852"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-2.85134"
                        y3="-3.730555"
                        z3="-3.425143"/>
                  <atom elementType="C"
                        id="a54"
                        x3="-3.920157"
                        y3="-4.972269"
                        z3="-1.376814"/>
                  <atom elementType="N"
                        id="a55"
                        x3="-4.539393"
                        y3="-5.768012"
                        z3="-1.97456"/>
                  <atom elementType="C"
                        id="a56"
                        x3="-3.850715"
                        y3="-5.022161"
                        z3="1.445015"/>
                  <atom elementType="N"
                        id="a57"
                        x3="-4.440043"
                        y3="-5.838491"
                        z3="2.045234"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a53" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a39" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a54" order="S"/>
                  <bond atomRefs2="a8 a56" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a52" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a39 a51" order="S"/>
                  <bond atomRefs2="a39 a50" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a39 a47" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
               </bondArray>
               <formula concise="C20H16DyN9O11">
                  <atomArray count="20 16 1 9 11" elementType="C H Dy N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">704.7677000000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H16N6O2.Dy.3NO3/c1-25(2)19(27)15-7-5-11-13(9-21)14(10-22)12-6-8-16(20(28)26(3)4)24-18(12)17(11)23-15;;3*2-1(3)4/h5-8H,1-4H3;;;;/q-4;+10;3*-2/rC20H16DyN9O11/c1-24(2)19-15-7-5-11-13(9-22)14(10-23)12-6-8-16-20(25(3)4)35-21(34-19,36-28(31)37-21,38-29(32)39-21,40-30(33)41-21)26(15)17(11)18(12)27(16)21/h5-8H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,27,31,35,1,12,2,15,54,56,3,9,7,8,4,14,5,10,17,19,55,57,6,13,21,22,18,20;39;40,41,42,43;44,45,46,47;48,49,50,51/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28);;3*(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,23-1,24-1,27-1,28-1;;3*2.1,3-1,4-1/rA:57nC3C3C3C3C3NC3C3C3C3HC3NC3C3HC3OC3ONNCHHHCHHHCHHHCHHHDyNO1OONO1OONO1OOHHC2N1C2N1/rB:s1;s1;s2;s3;s4s5;s3;s7;s8;s5s9;s2;s9;s10;s13;s12s14;s15;s4;s17;s14;s19;s17;s19;s21;s23;s23;s23;s21;s27;s27;s27;s22;s31;s31;s31;s22;s35;s35;s35;s6s13s18s20;;s40;s39s40;s39s40;;s44;s39s44;s39s44;;s48;s39s48;s39s48;s12;s1;s7;s54;s8;s56;/rC:-2.3377,-2.968,-2.8246;-1.5713,-1.9898,-3.4476;-2.4248,-2.9932,-1.4114;-.9166,-1.0185,-2.6534;-1.7058,-1.9963,-.6926;-.9915,-1.0403,-1.317;-3.1609,-3.9905,-.6663;-3.1266,-4.0155,.7327;-2.3535,-3.0442,1.4738;-1.6673,-2.0245,.7549;-1.4562,-2,-4.5363;-2.199,-3.0612,2.8814;-.925,-1.0894,1.3729;-.8193,-1.0812,2.7055;-1.427,-2.0845,3.4997;-1.2738,-2.1224,4.5825;.0596,.0267,-3.1458;1.0054,.3169,-2.3558;.1058,.0175,3.1809;.9465,.4425,2.3351;-.0629,.5945,-4.3515;.0521,.5087,4.4262;-1.2535,.5304,-5.1985;-1.0899,-.1461,-6.059;-2.1343,.211,-4.6218;-1.4483,1.5475,-5.5824;.9878,1.5006,-4.813;1.9338,1.2672,-4.3022;1.102,1.3737,-5.9036;.7028,2.5497,-4.6011;-1.0444,.3098,5.3739;-1.9662,.0034,4.8567;-.7709,-.4326,6.148;-1.2379,1.2775,5.8692;1.0823,1.4572,4.8499;.719,2.4959,4.7245;1.2974,1.2791,5.918;1.993,1.3125,4.25;.4489,.6114,-.0134;2.79,-1.1551,.0751;3.7753,-1.8917,.116;2.8963,.1201,.0758;1.5994,-1.6205,.0287;-2.0981,2.0005,-.5983;-3.1386,2.6112,-.8455;-1.0987,2.0195,-1.3992;-1.9524,1.3102,.4652;1.2281,3.4608,.1836;1.5354,4.6535,.2391;.3548,2.9506,.9649;1.7639,2.663,-.6596;-2.6729,-3.849,3.4819;-2.8513,-3.7306,-3.4251;-3.9202,-4.9723,-1.3768;-4.5394,-5.768,-1.9746;-3.8507,-5.0222,1.445;-4.44,-5.8385,2.0452;/R:/0/N:23,27,31,35,1,12,2,15,54,56,3,9,7,8,4,14,5,10,17,19,39,55,57,21,22,6,13,40,44,48,41,45,49,18,20,42,43,46,47,50,51/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25)(26,27)(28,29,30)(31,32,33)(34,35)(36,37,38,39,40,41)/CRV:5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.10,22.1,23.1,31.1,32.1,33.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.219520</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.066725</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.400000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2372</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">10_Dy_opt_freq_freq_freq</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">298</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1002</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5258.5578463698 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-14 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">UseCheapInts</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CheapIntThresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CheapIntOff</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-03</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-06 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.368e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.281 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.206 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.494 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <array dataType="xsd:string" dictRef="cc:keywords" size="14">def2-SVPD def2/JK def2/J def2-SVPD/C PBE rijcosx rhf hcore XYZFile VeryTightSCF freq cpcm(water) D3 defgrid3</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">freq</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">QuasiRRHO true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">#CutOffFreq 35</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">scf</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">CNVSOSCF TRUE</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">SCFmode Direct</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">SOSCFStart 0.01</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">AutoTRAH true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Maxiter 800</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">UseCheapInts true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">DirectResetFreq 5</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">15000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 9</scalar>
                     </module>
                     <module cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="1">%basis</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">NewGTO La</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">S 2</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 3.0726097 0.49908249</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">2 1.8074175 -1.4940047</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">S 1</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 1.0631868 1.0</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">S 1</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 0.36751856 1.0</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">S 1</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 0.15000000 1.0</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">S 1</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 0.034707994 1.0</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">S 1</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 0.0074193141 1.0</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">P 2</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 3.6285927 0.093502512</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">2 2.1344663 -0.33431269</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">P 1</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 0.68695878 1.0</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">P 1</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 0.32913905 1.0</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">P 1</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 0.15000000 1.0</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">P 1</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 0.060241305 1.0</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">D 2</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 1.4998229 -0.080321192</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">2 0.88224877 0.092893357</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">D 1</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 0.40189112 1.0</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">D 1</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 0.15000000 1.0</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">D 1</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 0.052124881 1.0</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="1">end</array>
                     </module>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="171">0.00 0.00 0.00 0.00 0.00 0.00 16.70 23.79 31.69 33.87 35.91 41.39 49.62 54.37 55.06 71.21 75.99 78.95 85.94 88.85 89.89 99.97 101.62 109.55 111.34 116.26 118.06 126.38 130.60 138.98 144.42 156.96 160.97 168.53 171.25 174.77 177.38 184.27 186.04 190.17 195.95 200.94 209.77 214.16 239.16 248.99 255.14 279.72 286.23 289.04 299.95 326.17 337.56 364.92 391.89 399.21 412.22 419.63 435.04 449.07 455.44 480.36 492.58 499.74 506.85 527.88 554.11 601.81 615.99 628.01 661.96 672.23 674.44 701.39 701.76 703.33 703.85 714.08 735.42 738.01 738.55 742.21 743.32 750.99 797.13 797.78 798.91 799.23 832.75 837.72 844.94 850.44 881.47 934.71 965.92 968.45 972.63 982.89 1044.63 1047.38 1054.60 1056.59 1058.34 1059.94 1070.97 1071.40 1102.57 1110.65 1119.20 1120.97 1130.95 1144.18 1175.66 1199.89 1214.80 1240.53 1252.00 1274.33 1276.38 1284.78 1293.61 1294.98 1350.26 1359.83 1373.32 1375.37 1376.67 1381.69 1382.74 1394.50 1394.70 1396.25 1397.77 1407.52 1410.33 1410.97 1416.40 1420.92 1423.67 1448.92 1468.33 1468.90 1474.35 1479.42 1492.52 1494.72 1501.33 1564.57 1584.64 1593.65 1610.55 1619.35 1625.82 2270.17 2275.01 2978.81 2979.29 2982.86 2983.55 3064.04 3065.60 3068.63 3069.54 3112.69 3113.72 3121.52 3121.97 3139.52 3140.81 3171.65 3177.64</array>
                     <matrix cols="171"
                             dataType="xsd:double"
                             dictRef="cc:displacement"
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                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
               </bondArray>
               <formula concise="C20H16DyN9O11">
                  <atomArray count="20 16 1 9 11" elementType="C H Dy N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">704.7677000000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H16N6O2.Dy.3NO3/c1-25(2)19(27)15-7-5-11-13(9-21)14(10-22)12-6-8-16(20(28)26(3)4)24-18(12)17(11)23-15;;3*2-1(3)4/h5-8H,1-4H3;;;;/q-4;+10;3*-2/rC20H16DyN9O11/c1-24(2)19-15-7-5-11-13(9-22)14(10-23)12-6-8-16-20(25(3)4)35-21(34-19,36-28(31)37-21,38-29(32)39-21,40-30(33)41-21)26(15)17(11)18(12)27(16)21/h5-8H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,27,31,35,1,12,2,15,54,56,3,9,7,8,4,14,5,10,17,19,55,57,6,13,21,22,18,20;39;40,41,42,43;44,45,46,47;48,49,50,51/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28);;3*(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,23-1,24-1,27-1,28-1;;3*2.1,3-1,4-1/rA:57nC3C3C3C3C3NC3C3C3C3HC3NC3C3HC3OC3ONNCHHHCHHHCHHHCHHHDyNO1OONO1OONO1OOHHC2N1C2N1/rB:s1;s1;s2;s3;s4s5;s3;s7;s8;s5s9;s2;s9;s10;s13;s12s14;s15;s4;s17;s14;s19;s17;s19;s21;s23;s23;s23;s21;s27;s27;s27;s22;s31;s31;s31;s22;s35;s35;s35;s6s13s18s20;;s40;s39s40;s39s40;;s44;s39s44;s39s44;;s48;s39s48;s39s48;s12;s1;s7;s54;s8;s56;/rC:-2.3377,-2.968,-2.8246;-1.5713,-1.9898,-3.4476;-2.4248,-2.9932,-1.4114;-.9166,-1.0185,-2.6534;-1.7058,-1.9963,-.6926;-.9915,-1.0403,-1.317;-3.1609,-3.9905,-.6663;-3.1266,-4.0155,.7327;-2.3535,-3.0442,1.4738;-1.6673,-2.0245,.7549;-1.4562,-2,-4.5363;-2.199,-3.0612,2.8814;-.925,-1.0894,1.3729;-.8193,-1.0812,2.7055;-1.427,-2.0845,3.4997;-1.2738,-2.1224,4.5825;.0596,.0267,-3.1458;1.0054,.3169,-2.3558;.1058,.0175,3.1809;.9465,.4425,2.3351;-.0629,.5945,-4.3515;.0521,.5087,4.4262;-1.2535,.5304,-5.1985;-1.0899,-.1461,-6.059;-2.1343,.211,-4.6218;-1.4483,1.5475,-5.5824;.9878,1.5006,-4.813;1.9338,1.2672,-4.3022;1.102,1.3737,-5.9036;.7028,2.5497,-4.6011;-1.0444,.3098,5.3739;-1.9662,.0034,4.8567;-.7709,-.4326,6.148;-1.2379,1.2775,5.8692;1.0823,1.4572,4.8499;.719,2.4959,4.7245;1.2974,1.2791,5.918;1.993,1.3125,4.25;.4489,.6114,-.0134;2.79,-1.1551,.0751;3.7753,-1.8917,.116;2.8963,.1201,.0758;1.5994,-1.6205,.0287;-2.0981,2.0005,-.5983;-3.1386,2.6112,-.8455;-1.0987,2.0195,-1.3992;-1.9524,1.3102,.4652;1.2281,3.4608,.1836;1.5354,4.6535,.2391;.3548,2.9506,.9649;1.7639,2.663,-.6596;-2.6729,-3.849,3.4819;-2.8513,-3.7306,-3.4251;-3.9202,-4.9723,-1.3768;-4.5394,-5.768,-1.9746;-3.8507,-5.0222,1.445;-4.44,-5.8385,2.0452;/R:/0/N:23,27,31,35,1,12,2,15,54,56,3,9,7,8,4,14,5,10,17,19,39,55,57,21,22,6,13,40,44,48,41,45,49,18,20,42,43,46,47,50,51/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25)(26,27)(28,29,30)(31,32,33)(34,35)(36,37,38,39,40,41)/CRV:5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.10,22.1,23.1,31.1,32.1,33.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">80.4000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="5">C N H O Dy</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">2.0400 1.8600 1.3200 1.8240 2.4000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2929</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4047.3566</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1905.0340</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-2125.47151739</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">5258.55784637</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-7384.02936375</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-13386.05500113</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">6002.02563738</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.10022922</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4205.27868461</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2079.80716723</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.02195605</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">149.000197913824</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">149.000197913824</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">298.000395827647</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-262.756699900676</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-10.181768624575</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-272.938468525251</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1002">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001</array>
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                            dictRef="cc:energy"
                            size="1002"
                            units="nonsi:electronvolt">-511.6431 -511.6264 -511.6175 -511.6075 -511.6049 -511.5850 -511.5297 -511.5210 -511.5084 -511.0224 -510.9698 -388.1221 -388.1030 -388.0310 -383.0756 -383.0517 -382.6245 -382.5198 -381.9625 -381.9603 -273.0257 -272.9964 -272.1925 -272.1828 -272.0238 -272.0153 -271.9930 -271.9737 -271.5342 -271.5315 -271.5225 -271.5063 -271.0804 -271.0464 -270.8755 -270.8626 -270.6066 -270.5916 -270.4274 -270.4151 -49.1775 -31.5741 -31.5461 -31.4719 -26.9033 -26.7083 -26.6275 -26.4371 -26.3564 -25.8179 -25.7132 -25.6116 -25.4183 -25.2358 -25.1340 -24.9581 -24.5504 -24.0060 -23.9008 -23.5026 -23.1219 -22.4781 -21.2076 -21.0412 -20.3427 -19.9528 -18.6312 -18.4581 -18.1026 -18.0793 -17.6985 -17.4964 -17.2116 -16.1680 -15.9317 -15.2809 -15.1533 -15.1032 -14.9713 -14.7725 -14.1389 -14.0810 -13.9776 -13.8724 -13.7301 -13.7104 -13.4978 -13.4561 -13.3697 -13.2212 -13.0939 -13.0826 -13.0084 -12.9942 -12.9163 -12.7446 -12.5096 -12.3642 -12.2276 -12.0469 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49.8033 49.9333 49.9894 50.3602 50.3768 50.5113 50.5978 50.7654 50.9207 51.0370 51.1773 51.3301 51.4314 51.5192 51.7295 51.8561 51.9395 52.2139 52.2705 52.4538 52.5667 52.6588 52.7138 52.8327 52.9568 53.0362 53.2506 53.3276 53.3494 53.4495 53.6338 53.8638 53.8917 54.0662 54.0963 54.1564 54.3511 54.3802 54.5087 54.6361 54.7682 54.8898 55.0276 55.1565 55.3214 55.4446 55.4864 55.5949 55.7792 55.9981 56.0683 56.1749 56.2518 56.4410 56.6194 56.7167 56.8635 56.9639 57.0649 57.0964 57.2320 57.3628 57.5509 57.6843 57.7495 57.9391 58.0487 58.1407 58.4425 58.4612 58.6784 58.8884 59.0263 59.1204 59.3331 59.4917 59.5256 59.7713 59.9619 60.1593 60.3542 60.6835 60.7443 60.8646 61.1396 61.1826 61.3246 61.4299 61.5405 61.6395 61.8482 62.0469 62.0830 62.2392 62.5115 62.6519 62.8055 62.9278 63.1839 63.2442 63.4259 63.6697 63.7378 63.9676 64.0135 64.0995 64.4710 64.5646 64.7592 64.8680 64.9658 65.0585 65.3226 65.5183 65.6303 65.9649 66.2223 66.3249 66.6937 66.7258 66.7621 66.9467 67.1394 67.2216 67.2638 67.7101 67.9238 68.1434 68.2366 68.7524 68.7958 69.0116 69.1530 69.5527 70.0753 70.3085 71.0727 71.2667 71.8793 72.0846 72.5363 72.7840 72.9817 73.1341 73.3691 73.6523 73.7368 73.9245 73.9854 74.1488 74.3380 74.5676 74.6542 74.6901 74.9571 75.1149 75.1625 75.3336 75.4201 75.5054 75.6244 75.7436 75.9610 76.0143 76.2810 76.3296 76.4954 76.5918 76.7855 76.9971 77.0298 77.2168 77.5428 77.6083 77.8466 78.0733 78.1044 78.2887 78.4758 78.5436 78.8280 78.9309 79.0612 79.3029 79.6383 79.8678 80.0491 80.2294 80.4325 80.5678 80.6172 80.8211 80.9676 81.2508 81.4353 81.5608 81.6444 81.7752 82.1367 82.2760 82.6922 82.7545 82.9331 83.0351 83.1804 83.5078 83.9152 84.2860 84.5645 84.7007 84.8183 84.9774 85.1679 85.7083 85.9978 86.2857 86.3130 86.4075 86.9161 86.9711 87.1138 87.4009 87.5260 87.8407 88.6685 89.0166 89.9356 90.2858 90.4266 90.4819 90.8876 91.4239 91.8934 92.3280 92.4243 92.7228 93.3302 94.7685 95.1443 95.4652 95.5569 97.4714 99.2116 100.7369 101.1157 103.1186 103.9573 104.0703 105.4691 105.5914 106.0019 106.7494 107.1470 107.4153 108.0397 486.4133 487.8962 488.2465 842.2290</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="57">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="57">C C C C C N C C C C H C N C C H C O C O N N C H H H C H H H C H H H C H H H Dy N O O O N O O O N O O O H H C N C N</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="57">0.228405 -0.578415 -0.673882 -0.192510 -0.330758 0.157222 -0.258032 -0.265770 -0.669313 -0.034960 0.087391 0.110490 -0.098413 -0.149989 -0.534220 0.114002 0.857628 -0.948932 0.861799 -1.076190 -1.403060 -1.320826 0.912300 0.103346 -0.026182 -0.150413 1.049115 -0.110471 -0.069708 0.058914 0.867459 0.014117 0.127166 -0.202257 1.000208 0.046622 -0.038426 -0.105645 3.228698 0.553425 -0.433105 -0.589028 -0.579090 0.535059 -0.442203 -0.521834 -0.523222 0.554704 -0.446476 -0.555846 -0.522956 1.064014 1.123377 0.183203 -0.097458 0.208863 -0.097939</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="57">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="57">C C C C C N C C C C H C N C C H C O C O N N C H H H C H H H C H H H C H H H Dy N O O O N O O O N O O O H H C N C N</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="57">0.128446 0.121768 -0.026981 0.006918 0.016001 -0.027378 -0.081534 -0.081777 -0.026682 0.011050 0.036510 0.126659 -0.035889 0.012031 0.121759 0.031294 -0.039670 -0.297295 -0.009561 -0.301590 -0.196179 -0.197902 0.245516 0.027399 0.007424 0.023401 0.253139 0.004701 0.023152 0.031812 0.244475 0.008151 0.027809 0.022626 0.251282 0.031617 0.023506 0.004599 1.566816 -0.366944 -0.035919 -0.168914 -0.168620 -0.360668 -0.038156 -0.161720 -0.166800 -0.370295 -0.045015 -0.157966 -0.164978 0.043282 0.043909 -0.063639 0.079381 -0.063521 0.079163</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="57">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="57">C C C C C N C C C C H C N C C H C O C O N N C H H H C H H H C H H H C H H H Dy N O O O N O O O N O O O H H C N C N</array>
                     <array dataType="xsd:double" dictRef="o:na" size="57">5.7716 6.5784 6.6739 6.1925 6.3308 6.8428 6.2580 6.2658 6.6693 6.0350 0.9126 5.8895 7.0984 6.1500 6.5342 0.8860 5.1424 8.9489 5.1382 9.0762 8.4031 8.3208 5.0877 0.8967 1.0262 1.1504 4.9509 1.1105 1.0697 0.9411 5.1325 0.9859 0.8728 1.2023 4.9998 0.9534 1.0384 1.1056 7.7713 6.4466 8.4331 8.5890 8.5791 6.4649 8.4422 8.5218 8.5232 6.4453 8.4465 8.5558 8.5230 -0.0640 -0.1234 5.8168 7.0975 5.7911 7.0979</array>
                     <array dataType="xsd:double" dictRef="o:za" size="57">6.0000 6.0000 6.0000 6.0000 6.0000 7.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 7.0000 6.0000 6.0000 1.0000 6.0000 8.0000 6.0000 8.0000 7.0000 7.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 11.0000 7.0000 8.0000 8.0000 8.0000 7.0000 8.0000 8.0000 8.0000 7.0000 8.0000 8.0000 8.0000 1.0000 1.0000 6.0000 7.0000 6.0000 7.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="57">0.2284 -0.5784 -0.6739 -0.1925 -0.3308 0.1572 -0.2580 -0.2658 -0.6693 -0.0350 0.0874 0.1105 -0.0984 -0.1500 -0.5342 0.1140 0.8576 -0.9489 0.8618 -1.0762 -1.4031 -1.3208 0.9123 0.1033 -0.0262 -0.1504 1.0491 -0.1105 -0.0697 0.0589 0.8675 0.0141 0.1272 -0.2023 1.0002 0.0466 -0.0384 -0.1056 3.2287 0.5534 -0.4331 -0.5890 -0.5791 0.5351 -0.4422 -0.5218 -0.5232 0.5547 -0.4465 -0.5558 -0.5230 1.0640 1.1234 0.1832 -0.0975 0.2089 -0.0979</array>
                     <array dataType="xsd:double" dictRef="o:va" size="57">3.9328 4.4252 5.5025 4.3353 5.2032 4.9188 5.5857 5.5635 5.8471 4.9545 1.6395 3.9110 5.1536 4.3572 4.5693 1.6924 3.1611 1.5381 2.9718 1.6377 5.5130 5.4251 3.7705 0.8393 1.0449 0.9330 3.5902 1.1092 0.9040 0.8519 3.8138 1.0012 0.8298 0.9666 3.6094 0.8681 0.9129 1.1184 -0.9041 4.0555 1.7871 1.4468 1.4996 4.1151 1.7884 1.2051 1.4900 4.0696 1.7749 1.3503 1.4009 0.0667 -0.0837 4.1864 2.5067 4.1570 2.5048</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="57">3.9328 4.4252 5.5025 4.3353 5.2032 4.9188 5.5857 5.5635 5.8471 4.9545 1.6395 3.9110 5.1536 4.3572 4.5693 1.6924 3.1611 1.5381 2.9718 1.6377 5.5130 5.4251 3.7705 0.8393 1.0449 0.9330 3.5902 1.1092 0.9040 0.8519 3.8138 1.0012 0.8298 0.9666 3.6094 0.8681 0.9129 1.1184 -0.9041 4.0555 1.7871 1.4468 1.4996 4.1151 1.7884 1.2051 1.4900 4.0696 1.7749 1.3503 1.4009 0.0667 -0.0837 4.1864 2.5067 4.1570 2.5048</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="57">-0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="147">1.7920 1.3783 0.3560 0.5509 -0.1514 -0.1651 -0.3817 0.1167 0.1233 0.8050 1.0758 -0.1100 0.1198 0.6641 1.7409 -0.1267 1.4420 0.2422 -0.6441 0.2558 -0.1187 0.1124 0.1005 0.4581 -0.3220 2.0654 0.1202 0.1555 0.5769 0.1075 -0.1909 2.0594 0.5495 -0.5055 1.4394 0.1887 0.2423 0.1337 -0.3034 -0.1670 0.1188 0.3028 -0.1294 0.1926 2.0777 -0.1665 0.1237 0.2072 0.5869 0.1806 0.2673 1.4971 0.5380 0.1003 0.1373 0.2785 0.5565 0.1620 1.6120 1.4999 -0.1316 0.7237 0.2595 0.1163 0.1402 0.4516 2.0011 -0.4011 -0.1240 0.1926 -0.2110 0.4693 0.4577 0.4394 1.8346 -0.2603 -0.4310 0.1013 0.1065 2.2032 0.1418 -0.1566 1.0624 0.1295 0.5379 -0.1878 0.6812 -0.1206 0.1406 0.5197 1.4130 1.3035 0.1737 0.2213 -0.2583 -0.1013 1.4893 1.2814 -0.1044 0.2043 0.1819 -0.5291 1.2535 0.2326 0.1930 0.3278 1.1669 0.2162 0.2579 0.2221 1.2581 0.1815 0.2167 0.3142 1.1529 0.2156 0.2369 0.2053 0.7191 0.8153 0.7846 0.8147 0.7386 0.7035 0.8029 0.7236 0.8224 0.7213 0.7497 0.8346 -0.2040 -0.1710 0.1723 -0.1400 0.1032 1.6055 1.2931 1.2845 1.6087 1.2695 1.3019 1.5767 1.2940 1.2552 2.2544 0.3629 2.2746</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="147">0 1 0 2 0 3 0 5 0 8 0 10 0 52 0 53 0 55 1 2 1 3 1 4 1 8 1 10 2 4 2 5 2 6 2 8 2 9 2 10 2 11 2 12 2 14 2 53 3 4 3 5 3 7 3 9 3 16 3 20 3 52 4 5 4 6 4 8 4 9 4 10 4 12 4 13 4 52 5 7 5 8 5 12 5 46 5 52 6 7 6 12 6 13 6 52 6 53 6 54 6 55 7 8 7 9 7 11 7 51 7 53 7 55 7 56 8 9 8 11 8 13 8 14 8 15 8 38 8 51 8 55 9 12 9 13 9 14 9 15 9 51 10 52 11 12 11 13 11 14 11 15 11 51 11 53 11 55 12 13 12 14 12 38 13 14 13 15 13 18 13 51 14 15 14 18 14 51 15 51 16 17 16 20 17 20 17 27 17 38 17 45 18 19 18 21 18 30 19 21 19 37 19 38 20 22 20 23 20 24 20 25 20 26 20 27 20 28 20 29 21 30 21 31 21 32 21 33 21 34 21 35 21 36 21 37 22 23 22 24 22 25 26 27 26 28 26 29 30 31 30 32 30 33 34 35 34 36 34 37 38 39 38 43 38 46 38 47 38 50 39 40 39 41 39 42 43 44 43 45 43 46 47 48 47 49 47 50 53 54 53 55 55 56</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.090247745</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2125.561765129617</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-119.84096 116.67518 -3.16578 -118.46111 115.04477 -3.41634 0.57945 -0.00297 0.57649</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">4.69317</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">11.92910</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">720.90</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-2125.56176513</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.37384979</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.03813798</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalrotcorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltrasncorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltotal"
                             units="nonsi:hartree">-2125.14694481</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.04097053</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.37384979</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.41482032</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-2125.14694481</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-2125.14600060</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.07063304</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01794236</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02166885</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.11024425</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-2125.14600060</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.11024425</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-2125.25624486</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.30552027</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
