<?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:si="http://www.xml-cml.org/unit/si/"
        xmlns:t="http://www.iochem-bd.org/dictionary/turbomole/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="turbomole.job.last">
   <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">TURBOMOLE</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="programVersion">7.3</scalar>
               </parameter>
               <parameter dictRef="cc:programDate">
                  <scalar dataType="xsd:string">4 Jul 2018 at 18:12:42</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">node029.lawrence</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Memory allocated for RIDFT: 872 MiB</scalar>
               </parameter>
               <parameter dictRef="cc:date">
                  <scalar dataType="xsd:date">2023-10-17T04:13:37.215</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="t:atoms">
                  <list cmlx:templateRef="atoms">
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">dy</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">1</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">dy</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVP</scalar>
                        </list>
                        <list dictRef="t:ecp">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">dy</scalar>
                           <scalar dataType="xsd:string" dictRef="t:ecp">def2-ecp</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">n</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">2-3</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">n</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def-SV(P)</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">4,6,8,10,12-17,21,25,27,31,35-40,45,49,53,59</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def-SV(P)</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">5,7,9,11,18-20,22-24,26,28-30,32-34,41-44,46-48,50-52,54-58,60-61</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def-SV(P)</scalar>
                        </list>
                     </module>
                  </list>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">uhf</scalar>
               </parameter>
               <parameter dictRef="t:ri">
                  <scalar dataType="xsd:string">rij</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">dft</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">pbe0</scalar>
               </parameter>
               <parameter dictRef="t:dftgridsize">
                  <scalar dataType="xsd:string">m4</scalar>
               </parameter>
               <parameter dictRef="t:basis">
                  <list id="turbomole.basis">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">n c h dy</array>
                     <array dataType="xsd:string" dictRef="cc:basis" size="4">def-SV(P) def-SV(P) def-SV(P) def2-TZVP</array>
                     <array dataType="xsd:string" dictRef="cc:contraction" size="4">3s2p1d 3s2p1d 2s 10s7p5d4f1g</array>
                  </list>
               </parameter>
            </parameterList>
            <molecule id="initial">
               <atomArray>
                  <atom elementType="Dy"
                        id="a1"
                        x3="2.9398211"
                        y3="2.02378932"
                        z3="-1.1077522"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.2496166"
                        y3="0.57240905"
                        z3="-0.66975359"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.25989975"
                        y3="-0.79869874"
                        z3="-0.32247977"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.37561805"
                        y3="0.83264695"
                        z3="0.37161265"/>
                  <atom elementType="H"
                        id="a5"
                        x3="0.67868327"
                        y3="1.59331123"
                        z3="1.10230408"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.82087249"
                        y3="0.17210802"
                        z3="0.51190602"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.47315875"
                        y3="0.42800474"
                        z3="1.35713644"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.38668301"
                        y3="-1.07846762"
                        z3="-1.32118914"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.67952661"
                        y3="-1.87073581"
                        z3="-2.02233769"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.81479597"
                        y3="-0.44085151"
                        z3="-1.50529413"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.46306393"
                        y3="-0.70193173"
                        z3="-2.34837577"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.94861111"
                        y3="1.01964901"
                        z3="0.18224326"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.35572123"
                        y3="-0.10170036"
                        z3="-0.47035626"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.54925624"
                        y3="0.06243514"
                        z3="-1.8666647"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.28152379"
                        y3="1.26869335"
                        z3="-2.07989995"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.54048002"
                        y3="1.85531438"
                        z3="-0.80971653"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.00833749"
                        y3="1.23800372"
                        z3="1.66564942"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.10611478"
                        y3="2.3072997"
                        z3="1.92338387"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.8782522"
                        y3="0.72246492"
                        z3="2.11575664"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.1114553"
                        y3="0.84715294"
                        z3="2.17819275"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.71108176"
                        y3="-1.26680614"
                        z3="0.21482001"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.15552222"
                        y3="-0.95926786"
                        z3="1.11613479"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.4700232"
                        y3="-2.00841285"
                        z3="0.52837238"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.98664496"
                        y3="-1.77984539"
                        z3="-0.43692252"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.17595161"
                        y3="-0.89709259"
                        z3="-2.9576514"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.59678568"
                        y3="-0.41666542"
                        z3="-3.76896728"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.84244071"
                        y3="1.676724"
                        z3="-3.40805248"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.08521126"
                        y3="1.64800482"
                        z3="-4.21124805"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.65304608"
                        y3="0.98743258"
                        z3="-3.71326629"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.26791873"
                        y3="2.69102598"
                        z3="-3.38724932"/>
                  <atom elementType="C"
                        id="a31"
                        x3="6.37774568"
                        y3="3.06737205"
                        z3="-0.53184533"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.54965383"
                        y3="3.66196404"
                        z3="-1.44246239"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.37083887"
                        y3="2.78025892"
                        z3="-0.13782586"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.92034996"
                        y3="3.7377145"
                        z3="0.21776036"/>
                  <atom elementType="C"
                        id="a35"
                        x3="2.60073967"
                        y3="4.63206702"
                        z3="-1.25207649"/>
                  <atom elementType="C"
                        id="a36"
                        x3="3.04441491"
                        y3="4.25141842"
                        z3="-2.54769734"/>
                  <atom elementType="C"
                        id="a37"
                        x3="2.0367144"
                        y3="3.42450496"
                        z3="-3.12793021"/>
                  <atom elementType="C"
                        id="a38"
                        x3="0.94475939"
                        y3="3.34528021"
                        z3="-2.2129915"/>
                  <atom elementType="C"
                        id="a39"
                        x3="1.29743665"
                        y3="4.08188089"
                        z3="-1.05161692"/>
                  <atom elementType="C"
                        id="a40"
                        x3="3.29543372"
                        y3="5.57631996"
                        z3="-0.31683174"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.14116244"
                        y3="5.30408156"
                        z3="0.74294931"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.9144234"
                        y3="6.60931095"
                        z3="-0.43385746"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.3824054"
                        y3="5.61029735"
                        z3="-0.49757812"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.10594075"
                        y3="4.9379529"
                        z3="-2.57703692"/>
                  <atom elementType="C"
                        id="a45"
                        x3="2.04219174"
                        y3="2.84566615"
                        z3="-4.51287623"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.06220733"
                        y3="2.76591425"
                        z3="-4.92331164"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.45861319"
                        y3="3.47268797"
                        z3="-5.21365666"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.5913231"
                        y3="1.8375657"
                        z3="-4.54326317"/>
                  <atom elementType="C"
                        id="a49"
                        x3="-0.36426635"
                        y3="2.67152508"
                        z3="-2.48447271"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.24605732"
                        y3="1.79157617"
                        z3="-3.13779799"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.06418039"
                        y3="3.36431711"
                        z3="-2.98944245"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.84876104"
                        y3="2.31547364"
                        z3="-1.56102467"/>
                  <atom elementType="C"
                        id="a53"
                        x3="0.41941018"
                        y3="4.35159683"
                        z3="0.13425515"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-0.43837526"
                        y3="3.66215586"
                        z3="0.16826162"/>
                  <atom elementType="H"
                        id="a55"
                        x3="0.01759221"
                        y3="5.38231439"
                        z3="0.10004495"/>
                  <atom elementType="H"
                        id="a56"
                        x3="0.95888467"
                        y3="4.25841687"
                        z3="1.09516939"/>
                  <atom elementType="H"
                        id="a57"
                        x3="3.57738087"
                        y3="-1.73841516"
                        z3="-2.57567498"/>
                  <atom elementType="H"
                        id="a58"
                        x3="5.07935114"
                        y3="-1.32567328"
                        z3="-3.43133032"/>
                  <atom elementType="C"
                        id="a59"
                        x3="4.24726055"
                        y3="4.79584745"
                        z3="-3.25299712"/>
                  <atom elementType="H"
                        id="a60"
                        x3="4.01636375"
                        y3="5.7850231"
                        z3="-3.69297743"/>
                  <atom elementType="H"
                        id="a61"
                        x3="4.57425214"
                        y3="4.1461214"
                        z3="-4.07867753"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a1 a36" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a40" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a59" order="S"/>
                  <bond atomRefs2="a37 a45" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a53" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
               </bondArray>
               <formula concise="C24H34DyN2">
                  <atomArray count="24 34 1 2" elementType="C H Dy N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">478.77019999999965</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/2C10H15.C4H4N2.Dy/c2*1-6-7(2)9(4)10(5)8(6)3;1-2-6-4-3-5-1;/h2*1-5H3;1-4H;/q;;-1;+1/rC24H34DyN2/c1-15-16(2)18(4)19(5)17(15,3)25(15,16,18,19,27-13-11-26-12-14-27)20(6)21(25,7)23(25,9)24(25,10)22(20,25)8/h11-14H,1-10H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,21,31,25,27,12,13,16,14,15;40,53,59,49,45,35,39,36,38,37;4,6,10,8,2,3;1/E:2*(1,2,3,4,5)(6,7,8,9,10);(1,2,3,4)(5,6);/CRV:2*6.3,7.3,8.3,9.3,10.3;1.3,2.3,3.3,4.3,5-1,6.2;/rA:61nDyNN2C3HC3HC3HC3HCCCCCCHHHCHHHCHCHHHCHHHCCCCCCHHHHCHHHCHHHCHHHHHCHH/rB:s1;;s2;s4;s3s4;s6;s3;s8;s2s8;s10;s1;s1s12;s1s13;s1s14;s1s12s15;s12;s17;s17;s17;s13;s21;s21;s21;s14;s25;s15;s27;s27;s27;s16;s31;s31;s31;s1;s1s35;s1s36;s1s37;s1s35s38;s35;s40;s40;s40;;s37;s45;s45;s45;s38;s49;s49;s49;s39;s53;s53;s53;s25;s25;s36s44;s59;s59;/rC:2.9398,2.0238,-1.1078;1.2496,.5724,-.6698;-1.2599,-.7987,-.3225;.3756,.8326,.3716;.6787,1.5933,1.1023;-.8209,.1721,.5119;-1.4732,.428,1.3571;-.3867,-1.0785,-1.3212;-.6795,-1.8707,-2.0223;.8148,-.4409,-1.5053;1.4631,-.7019,-2.3484;4.9486,1.0196,.1822;4.3557,-.1017,-.4704;4.5493,.0624,-1.8667;5.2815,1.2687,-2.0799;5.5405,1.8553,-.8097;5.0083,1.238,1.6656;5.1061,2.3073,1.9234;5.8783,.7225,2.1158;4.1115,.8472,2.1782;3.7111,-1.2668,.2148;3.1555,-.9593,1.1161;4.47,-2.0084,.5284;2.9866,-1.7798,-.4369;4.176,-.8971,-2.9577;3.5968,-.4167,-3.769;5.8424,1.6767,-3.4081;5.0852,1.648,-4.2112;6.653,.9874,-3.7133;6.2679,2.691,-3.3872;6.3777,3.0674,-.5318;6.5497,3.662,-1.4425;7.3708,2.7803,-.1378;5.9203,3.7377,.2178;2.6007,4.6321,-1.2521;3.0444,4.2514,-2.5477;2.0367,3.4245,-3.1279;.9448,3.3453,-2.213;1.2974,4.0819,-1.0516;3.2954,5.5763,-.3168;3.1412,5.3041,.7429;2.9144,6.6093,-.4339;4.3824,5.6103,-.4976;5.1059,4.938,-2.577;2.0422,2.8457,-4.5129;3.0622,2.7659,-4.9233;1.4586,3.4727,-5.2137;1.5913,1.8376,-4.5433;-.3643,2.6715,-2.4845;-.2461,1.7916,-3.1378;-1.0642,3.3643,-2.9894;-.8488,2.3155,-1.561;.4194,4.3516,.1343;-.4384,3.6622,.1683;.0176,5.3823,.1;.9589,4.2584,1.0952;3.5774,-1.7384,-2.5757;5.0794,-1.3257,-3.4313;4.2473,4.7958,-3.253;4.0164,5.785,-3.693;4.5743,4.1461,-4.0787;/R:/0/N:17,21,31,25,27,40,53,59,49,45,6,8,4,10,12,13,16,14,15,35,39,36,38,37,1,3,2/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)/CRV:11.3,12.3,13.3,14.3,25.11,26.2</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="dispersion">
                  <scalar dataType="xsd:string" dictRef="t:correction">disp3</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="127" startLine="127">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="basisset">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="cc:atomType" size="4">dy n c h</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="4">1 2 24 34</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="4">171 24 24 4</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="4">93 14 14 2</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="4">def2-TZVP def-SV(P) def-SV(P) def-SV(P)</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="4">[10s7p5d4f1g|14s14p10d8f1g] [3s2p1d|7s4p1d] [3s2p1d|7s4p1d] [2s|4s]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="1321" startLine="1321">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="1870" startLine="1870">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="basisset">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="cc:atomType" size="4">dy n c h</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="4">1 2 24 34</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="4">171 24 24 4</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="4">93 14 14 2</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="4">def2-TZVP def-SV(P) def-SV(P) def-SV(P)</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="4">[10s7p5d4f1g|14s14p10d8f1g] [3s2p1d|7s4p1d] [3s2p1d|7s4p1d] [2s|4s]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="3064" startLine="3064">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="basisset">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="cc:atomType" size="4">dy n c h</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="4">1 2 24 34</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="4">171 24 24 4</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="4">93 14 14 2</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="4">def2-TZVP def-SV(P) def-SV(P) def-SV(P)</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="4">[10s7p5d4f1g|14s14p10d8f1g] [3s2p1d|7s4p1d] [3s2p1d|7s4p1d] [2s|4s]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="3677" startLine="3677">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="module" id="rdgrad">
                  <module cmlx:templateRef="program">
                     <list cmlx:templateRef="prog">
                        <scalar dataType="xsd:string" dictRef="t:module">rdgrad</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:hostname">node051.lawrence</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:program">TURBOMOLE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:programDate">9 Jul 2018 at 10:31:25</scalar>
                        <scalar dataType="xsd:string"
                                dictRef="cc:programVersion"
                                id="programVersion">7.3</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Local memory allocated for RDGRAD: 6 MiB</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="statpt">
                  <module cmlx:templateRef="program">
                     <list cmlx:templateRef="prog">
                        <scalar dataType="xsd:string" dictRef="t:module">statpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:hostname">node051.lawrence</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:program">TURBOMOLE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:programDate">1 Jul 2018 at 20:38:15</scalar>
                        <scalar dataType="xsd:string"
                                dictRef="cc:programVersion"
                                id="programVersion">7.3</scalar>
                     </list>
                     <scalar dataType="xsd:date" dictRef="cc:date">2023-10-17T04:13:54.804</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="Dy"
                                 id="a1"
                                 x3="2.93981731"
                                 y3="2.02378136"
                                 z3="-1.1077583"/>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.24961725"
                                 y3="0.57239441"
                                 z3="-0.66977234"/>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.25991036"
                                 y3="-0.79869169"
                                 z3="-0.3224912"/>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.37562156"
                                 y3="0.83264176"
                                 z3="0.37159451"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="0.67869709"
                                 y3="1.59330116"
                                 z3="1.10228682"/>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.82087225"
                                 y3="0.1721104"
                                 z3="0.5118939"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-1.47315126"
                                 y3="0.42801068"
                                 z3="1.35712892"/>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.38670152"
                                 y3="-1.07846426"
                                 z3="-1.32120649"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.67955177"
                                 y3="-1.87073118"
                                 z3="-2.02235341"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.81478373"
                                 y3="-0.44086028"
                                 z3="-1.50531371"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.46304994"
                                 y3="-0.70194856"
                                 z3="-2.34839395"/>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.94862029"
                                 y3="1.01966448"
                                 z3="0.18224014"/>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.35572436"
                                 y3="-0.10168993"
                                 z3="-0.4703441"/>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.54925518"
                                 y3="0.0624277"
                                 z3="-1.86665526"/>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.28152621"
                                 y3="1.26868103"
                                 z3="-2.07990723"/>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.5404885"
                                 y3="1.85531572"
                                 z3="-0.80973161"/>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.00835085"
                                 y3="1.23804004"
                                 z3="1.66564338"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="5.10608977"
                                 y3="2.30734324"
                                 z3="1.9233642"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.87828956"
                                 y3="0.72254032"
                                 z3="2.11574931"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.11148755"
                                 y3="0.84716115"
                                 z3="2.17819775"/>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.7110798"
                                 y3="-1.26678724"
                                 z3="0.21484316"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.15553451"
                                 y3="-0.95924007"
                                 z3="1.1161639"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.47001535"
                                 y3="-2.00840195"
                                 z3="0.52839061"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.98663061"
                                 y3="-1.77981894"
                                 z3="-0.43689119"/>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.1759422"
                                 y3="-0.89710805"
                                 z3="-2.9576318"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.59675347"
                                 y3="-0.41669174"
                                 z3="-3.76893798"/>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.84243532"
                                 y3="1.67669958"
                                 z3="-3.40806684"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.08519698"
                                 y3="1.64799512"
                                 z3="-4.21125446"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.65302407"
                                 y3="0.98739235"
                                 z3="-3.7132891"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.26793462"
                                 y3="2.69099288"
                                 z3="-3.38726823"/>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.37775243"
                                 y3="3.06737765"
                                 z3="-0.53187286"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.54967542"
                                 y3="3.66195064"
                                 z3="-1.44249932"/>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.37083924"
                                 y3="2.78026981"
                                 z3="-0.13783306"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.92034722"
                                 y3="3.73773556"
                                 z3="0.21771321"/>
                           <atom elementType="C"
                                 id="a35"
                                 x3="2.60073917"
                                 y3="4.63205649"
                                 z3="-1.25206115"/>
                           <atom elementType="C"
                                 id="a36"
                                 x3="3.04442033"
                                 y3="4.25141795"
                                 z3="-2.54768296"/>
                           <atom elementType="C"
                                 id="a37"
                                 x3="2.03672142"
                                 y3="3.42451064"
                                 z3="-3.12792654"/>
                           <atom elementType="C"
                                 id="a38"
                                 x3="0.94476318"
                                 y3="3.34527648"
                                 z3="-2.21299364"/>
                           <atom elementType="C"
                                 id="a39"
                                 x3="1.2974351"
                                 y3="4.08186694"
                                 z3="-1.05161144"/>
                           <atom elementType="C"
                                 id="a40"
                                 x3="3.29542496"
                                 y3="5.5763001"
                                 z3="-0.31680072"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.14119174"
                                 y3="5.30401968"
                                 z3="0.74297559"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.91437435"
                                 y3="6.6092815"
                                 z3="-0.43377999"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.38239032"
                                 y3="5.61032191"
                                 z3="-0.49757547"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.10593339"
                                 y3="4.93798864"
                                 z3="-2.57700811"/>
                           <atom elementType="C"
                                 id="a45"
                                 x3="2.04220251"
                                 y3="2.84568125"
                                 z3="-4.51287672"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.06221666"
                                 y3="2.7659633"
                                 z3="-4.92332177"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.45859989"
                                 y3="3.47269174"
                                 z3="-5.21364707"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.59136313"
                                 y3="1.83756789"
                                 z3="-4.54326833"/>
                           <atom elementType="C"
                                 id="a49"
                                 x3="-0.36426459"
                                 y3="2.67153136"
                                 z3="-2.48448929"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.24606022"
                                 y3="1.79160307"
                                 z3="-3.13784285"/>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.06418"
                                 y3="3.3643397"
                                 z3="-2.98943464"/>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.84875671"
                                 y3="2.31545348"
                                 z3="-1.5610499"/>
                           <atom elementType="C"
                                 id="a53"
                                 x3="0.41940741"
                                 y3="4.35157797"
                                 z3="0.1342609"/>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-0.43840467"
                                 y3="3.66216871"
                                 z3="0.16823607"/>
                           <atom elementType="H"
                                 id="a55"
                                 x3="0.01762929"
                                 y3="5.38231215"
                                 z3="0.10007891"/>
                           <atom elementType="H"
                                 id="a56"
                                 x3="0.95886913"
                                 y3="4.25834984"
                                 z3="1.09517795"/>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.57739034"
                                 y3="-1.73843773"
                                 z3="-2.5756423"/>
                           <atom elementType="H"
                                 id="a58"
                                 x3="5.07933848"
                                 y3="-1.32567614"
                                 z3="-3.43132803"/>
                           <atom elementType="C"
                                 id="a59"
                                 x3="4.2472669"
                                 y3="4.79585055"
                                 z3="-3.25297848"/>
                           <atom elementType="H"
                                 id="a60"
                                 x3="4.01635845"
                                 y3="5.78501072"
                                 z3="-3.69298727"/>
                           <atom elementType="H"
                                 id="a61"
                                 x3="4.57428308"
                                 y3="4.14610983"
                                 z3="-4.07863736"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a1 a36" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a57" order="S"/>
                           <bond atomRefs2="a25 a58" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a35 a39" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a35 a40" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a59" order="S"/>
                           <bond atomRefs2="a37 a45" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a38 a49" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a39 a53" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                           <bond atomRefs2="a40 a43" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a44 a59" order="S"/>
                           <bond atomRefs2="a45 a46" order="S"/>
                           <bond atomRefs2="a45 a47" order="S"/>
                           <bond atomRefs2="a45 a48" order="S"/>
                           <bond atomRefs2="a49 a51" order="S"/>
                           <bond atomRefs2="a49 a50" order="S"/>
                           <bond atomRefs2="a49 a52" order="S"/>
                           <bond atomRefs2="a53 a56" order="S"/>
                           <bond atomRefs2="a53 a55" order="S"/>
                           <bond atomRefs2="a53 a54" order="S"/>
                           <bond atomRefs2="a59 a60" order="S"/>
                           <bond atomRefs2="a59 a61" order="S"/>
                        </bondArray>
                        <formula concise="C24H34DyN2">
                           <atomArray count="24 34 1 2" elementType="C H Dy N"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.77019999999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2C10H15.C4H4N2.Dy/c2*1-6-7(2)9(4)10(5)8(6)3;1-2-6-4-3-5-1;/h2*1-5H3;1-4H;/q;;-1;+1/rC24H34DyN2/c1-15-16(2)18(4)19(5)17(15,3)25(15,16,18,19,27-13-11-26-12-14-27)20(6)21(25,7)23(25,9)24(25,10)22(20,25)8/h11-14H,1-10H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,21,31,25,27,12,13,16,14,15;40,53,59,49,45,35,39,36,38,37;4,6,10,8,2,3;1/E:2*(1,2,3,4,5)(6,7,8,9,10);(1,2,3,4)(5,6);/CRV:2*6.3,7.3,8.3,9.3,10.3;1.3,2.3,3.3,4.3,5-1,6.2;/rA:61nDyNN2C3HC3HC3HC3HCCCCCCHHHCHHHCHCHHHCHHHCCCCCCHHHHCHHHCHHHCHHHHHCHH/rB:s1;;s2;s4;s3s4;s6;s3;s8;s2s8;s10;s1;s1s12;s1s13;s1s14;s1s12s15;s12;s17;s17;s17;s13;s21;s21;s21;s14;s25;s15;s27;s27;s27;s16;s31;s31;s31;s1;s1s35;s1s36;s1s37;s1s35s38;s35;s40;s40;s40;;s37;s45;s45;s45;s38;s49;s49;s49;s39;s53;s53;s53;s25;s25;s36s44;s59;s59;/rC:2.9398,2.0238,-1.1078;1.2496,.5724,-.6698;-1.2599,-.7987,-.3225;.3756,.8326,.3716;.6787,1.5933,1.1023;-.8209,.1721,.5119;-1.4732,.428,1.3571;-.3867,-1.0785,-1.3212;-.6796,-1.8707,-2.0224;.8148,-.4409,-1.5053;1.463,-.7019,-2.3484;4.9486,1.0197,.1822;4.3557,-.1017,-.4703;4.5493,.0624,-1.8667;5.2815,1.2687,-2.0799;5.5405,1.8553,-.8097;5.0084,1.238,1.6656;5.1061,2.3073,1.9234;5.8783,.7225,2.1157;4.1115,.8472,2.1782;3.7111,-1.2668,.2148;3.1555,-.9592,1.1162;4.47,-2.0084,.5284;2.9866,-1.7798,-.4369;4.1759,-.8971,-2.9576;3.5968,-.4167,-3.7689;5.8424,1.6767,-3.4081;5.0852,1.648,-4.2113;6.653,.9874,-3.7133;6.2679,2.691,-3.3873;6.3778,3.0674,-.5319;6.5497,3.662,-1.4425;7.3708,2.7803,-.1378;5.9203,3.7377,.2177;2.6007,4.6321,-1.2521;3.0444,4.2514,-2.5477;2.0367,3.4245,-3.1279;.9448,3.3453,-2.213;1.2974,4.0819,-1.0516;3.2954,5.5763,-.3168;3.1412,5.304,.743;2.9144,6.6093,-.4338;4.3824,5.6103,-.4976;5.1059,4.938,-2.577;2.0422,2.8457,-4.5129;3.0622,2.766,-4.9233;1.4586,3.4727,-5.2136;1.5914,1.8376,-4.5433;-.3643,2.6715,-2.4845;-.2461,1.7916,-3.1378;-1.0642,3.3643,-2.9894;-.8488,2.3155,-1.561;.4194,4.3516,.1343;-.4384,3.6622,.1682;.0176,5.3823,.1001;.9589,4.2583,1.0952;3.5774,-1.7384,-2.5756;5.0793,-1.3257,-3.4313;4.2473,4.7959,-3.253;4.0164,5.785,-3.693;4.5743,4.1461,-4.0786;/R:/0/N:17,21,31,25,27,40,53,59,49,45,6,8,4,10,12,13,16,14,15,35,39,36,38,37,1,3,2/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)/CRV:11.3,12.3,13.3,14.3,25.11,26.2</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">5.21431623</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">3.56268439</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.33777203</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">5.23269787</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">3.57537151</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.37545057</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="ridft">
                  <module cmlx:templateRef="program">
                     <list cmlx:templateRef="prog">
                        <scalar dataType="xsd:string" dictRef="t:module">ridft</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:hostname">node051.lawrence</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:program">TURBOMOLE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:programDate">9 Jul 2018 at 10:31:25</scalar>
                        <scalar dataType="xsd:string"
                                dictRef="cc:programVersion"
                                id="programVersion">7.3</scalar>
                     </list>
                     <scalar dataType="xsd:date" dictRef="cc:date">2023-10-17T04:13:56.877</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="Dy"
                                 id="a1"
                                 x3="2.9398211"
                                 y3="2.02378932"
                                 z3="-1.1077522"/>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.2496166"
                                 y3="0.57240905"
                                 z3="-0.66975359"/>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.25989975"
                                 y3="-0.79869874"
                                 z3="-0.32247977"/>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.37561805"
                                 y3="0.83264694"
                                 z3="0.37161265"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="0.67868327"
                                 y3="1.59331123"
                                 z3="1.10230408"/>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.8208725"
                                 y3="0.17210802"
                                 z3="0.51190602"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-1.47315875"
                                 y3="0.42800474"
                                 z3="1.35713644"/>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.38668301"
                                 y3="-1.07846762"
                                 z3="-1.32118914"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.67952661"
                                 y3="-1.8707358"
                                 z3="-2.0223377"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.81479597"
                                 y3="-0.44085151"
                                 z3="-1.50529413"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.46306392"
                                 y3="-0.70193173"
                                 z3="-2.34837576"/>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.9486111"
                                 y3="1.01964901"
                                 z3="0.18224326"/>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.35572124"
                                 y3="-0.10170036"
                                 z3="-0.47035626"/>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.54925623"
                                 y3="0.06243514"
                                 z3="-1.8666647"/>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.28152379"
                                 y3="1.26869335"
                                 z3="-2.07989995"/>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.54048001"
                                 y3="1.85531438"
                                 z3="-0.80971652"/>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.00833749"
                                 y3="1.23800372"
                                 z3="1.66564942"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="5.10611478"
                                 y3="2.3072997"
                                 z3="1.92338387"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.8782522"
                                 y3="0.72246492"
                                 z3="2.11575664"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.1114553"
                                 y3="0.84715295"
                                 z3="2.17819275"/>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.71108176"
                                 y3="-1.26680614"
                                 z3="0.21482001"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.15552222"
                                 y3="-0.95926786"
                                 z3="1.11613479"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.4700232"
                                 y3="-2.00841285"
                                 z3="0.52837239"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.98664496"
                                 y3="-1.77984539"
                                 z3="-0.43692252"/>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.17595161"
                                 y3="-0.89709259"
                                 z3="-2.9576514"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.59678568"
                                 y3="-0.41666542"
                                 z3="-3.76896728"/>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.84244071"
                                 y3="1.676724"
                                 z3="-3.40805248"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.08521126"
                                 y3="1.64800482"
                                 z3="-4.21124805"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.65304608"
                                 y3="0.98743258"
                                 z3="-3.71326629"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.26791873"
                                 y3="2.69102597"
                                 z3="-3.38724932"/>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.37774568"
                                 y3="3.06737205"
                                 z3="-0.53184533"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.54965383"
                                 y3="3.66196404"
                                 z3="-1.44246239"/>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.37083887"
                                 y3="2.78025892"
                                 z3="-0.13782586"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.92034996"
                                 y3="3.7377145"
                                 z3="0.21776036"/>
                           <atom elementType="C"
                                 id="a35"
                                 x3="2.60073967"
                                 y3="4.63206702"
                                 z3="-1.25207649"/>
                           <atom elementType="C"
                                 id="a36"
                                 x3="3.04441491"
                                 y3="4.25141842"
                                 z3="-2.54769734"/>
                           <atom elementType="C"
                                 id="a37"
                                 x3="2.0367144"
                                 y3="3.42450496"
                                 z3="-3.12793022"/>
                           <atom elementType="C"
                                 id="a38"
                                 x3="0.94475938"
                                 y3="3.34528021"
                                 z3="-2.21299151"/>
                           <atom elementType="C"
                                 id="a39"
                                 x3="1.29743666"
                                 y3="4.0818809"
                                 z3="-1.05161692"/>
                           <atom elementType="C"
                                 id="a40"
                                 x3="3.29543372"
                                 y3="5.57631996"
                                 z3="-0.31683174"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.14116244"
                                 y3="5.30408156"
                                 z3="0.7429493"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.9144234"
                                 y3="6.60931095"
                                 z3="-0.43385746"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.3824054"
                                 y3="5.61029735"
                                 z3="-0.49757812"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.10594075"
                                 y3="4.9379529"
                                 z3="-2.57703692"/>
                           <atom elementType="C"
                                 id="a45"
                                 x3="2.04219174"
                                 y3="2.84566615"
                                 z3="-4.51287623"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.06220733"
                                 y3="2.76591425"
                                 z3="-4.92331164"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.45861319"
                                 y3="3.47268797"
                                 z3="-5.21365666"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.5913231"
                                 y3="1.8375657"
                                 z3="-4.54326317"/>
                           <atom elementType="C"
                                 id="a49"
                                 x3="-0.36426634"
                                 y3="2.67152509"
                                 z3="-2.48447271"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.24605732"
                                 y3="1.79157617"
                                 z3="-3.13779799"/>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.06418039"
                                 y3="3.36431711"
                                 z3="-2.98944245"/>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.84876105"
                                 y3="2.31547364"
                                 z3="-1.56102467"/>
                           <atom elementType="C"
                                 id="a53"
                                 x3="0.41941019"
                                 y3="4.35159683"
                                 z3="0.13425515"/>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-0.43837526"
                                 y3="3.66215586"
                                 z3="0.16826162"/>
                           <atom elementType="H"
                                 id="a55"
                                 x3="0.01759221"
                                 y3="5.38231439"
                                 z3="0.10004495"/>
                           <atom elementType="H"
                                 id="a56"
                                 x3="0.95888467"
                                 y3="4.25841688"
                                 z3="1.09516939"/>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.57738087"
                                 y3="-1.73841516"
                                 z3="-2.57567498"/>
                           <atom elementType="H"
                                 id="a58"
                                 x3="5.07935114"
                                 y3="-1.32567328"
                                 z3="-3.43133032"/>
                           <atom elementType="C"
                                 id="a59"
                                 x3="4.24726055"
                                 y3="4.79584745"
                                 z3="-3.25299711"/>
                           <atom elementType="H"
                                 id="a60"
                                 x3="4.01636376"
                                 y3="5.78502309"
                                 z3="-3.69297743"/>
                           <atom elementType="H"
                                 id="a61"
                                 x3="4.57425214"
                                 y3="4.1461214"
                                 z3="-4.07867753"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a1 a36" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a57" order="S"/>
                           <bond atomRefs2="a25 a58" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a35 a39" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a35 a40" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a59" order="S"/>
                           <bond atomRefs2="a37 a45" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a38 a49" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a39 a53" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                           <bond atomRefs2="a40 a43" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a44 a59" order="S"/>
                           <bond atomRefs2="a45 a46" order="S"/>
                           <bond atomRefs2="a45 a47" order="S"/>
                           <bond atomRefs2="a45 a48" order="S"/>
                           <bond atomRefs2="a49 a51" order="S"/>
                           <bond atomRefs2="a49 a50" order="S"/>
                           <bond atomRefs2="a49 a52" order="S"/>
                           <bond atomRefs2="a53 a56" order="S"/>
                           <bond atomRefs2="a53 a55" order="S"/>
                           <bond atomRefs2="a53 a54" order="S"/>
                           <bond atomRefs2="a59 a60" order="S"/>
                           <bond atomRefs2="a59 a61" order="S"/>
                        </bondArray>
                        <formula concise="C24H34DyN2">
                           <atomArray count="24 34 1 2" elementType="C H Dy N"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.77019999999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2C10H15.C4H4N2.Dy/c2*1-6-7(2)9(4)10(5)8(6)3;1-2-6-4-3-5-1;/h2*1-5H3;1-4H;/q;;-1;+1/rC24H34DyN2/c1-15-16(2)18(4)19(5)17(15,3)25(15,16,18,19,27-13-11-26-12-14-27)20(6)21(25,7)23(25,9)24(25,10)22(20,25)8/h11-14H,1-10H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,21,31,25,27,12,13,16,14,15;40,53,59,49,45,35,39,36,38,37;4,6,10,8,2,3;1/E:2*(1,2,3,4,5)(6,7,8,9,10);(1,2,3,4)(5,6);/CRV:2*6.3,7.3,8.3,9.3,10.3;1.3,2.3,3.3,4.3,5-1,6.2;/rA:61nDyNN2C3HC3HC3HC3HCCCCCCHHHCHHHCHCHHHCHHHCCCCCCHHHHCHHHCHHHCHHHHHCHH/rB:s1;;s2;s4;s3s4;s6;s3;s8;s2s8;s10;s1;s1s12;s1s13;s1s14;s1s12s15;s12;s17;s17;s17;s13;s21;s21;s21;s14;s25;s15;s27;s27;s27;s16;s31;s31;s31;s1;s1s35;s1s36;s1s37;s1s35s38;s35;s40;s40;s40;;s37;s45;s45;s45;s38;s49;s49;s49;s39;s53;s53;s53;s25;s25;s36s44;s59;s59;/rC:2.9398,2.0238,-1.1078;1.2496,.5724,-.6698;-1.2599,-.7987,-.3225;.3756,.8326,.3716;.6787,1.5933,1.1023;-.8209,.1721,.5119;-1.4732,.428,1.3571;-.3867,-1.0785,-1.3212;-.6795,-1.8707,-2.0223;.8148,-.4409,-1.5053;1.4631,-.7019,-2.3484;4.9486,1.0196,.1822;4.3557,-.1017,-.4704;4.5493,.0624,-1.8667;5.2815,1.2687,-2.0799;5.5405,1.8553,-.8097;5.0083,1.238,1.6656;5.1061,2.3073,1.9234;5.8783,.7225,2.1158;4.1115,.8472,2.1782;3.7111,-1.2668,.2148;3.1555,-.9593,1.1161;4.47,-2.0084,.5284;2.9866,-1.7798,-.4369;4.176,-.8971,-2.9577;3.5968,-.4167,-3.769;5.8424,1.6767,-3.4081;5.0852,1.648,-4.2112;6.653,.9874,-3.7133;6.2679,2.691,-3.3872;6.3777,3.0674,-.5318;6.5497,3.662,-1.4425;7.3708,2.7803,-.1378;5.9203,3.7377,.2178;2.6007,4.6321,-1.2521;3.0444,4.2514,-2.5477;2.0367,3.4245,-3.1279;.9448,3.3453,-2.213;1.2974,4.0819,-1.0516;3.2954,5.5763,-.3168;3.1412,5.3041,.7429;2.9144,6.6093,-.4339;4.3824,5.6103,-.4976;5.1059,4.938,-2.577;2.0422,2.8457,-4.5129;3.0622,2.7659,-4.9233;1.4586,3.4727,-5.2137;1.5913,1.8376,-4.5433;-.3643,2.6715,-2.4845;-.2461,1.7916,-3.1378;-1.0642,3.3643,-2.9894;-.8488,2.3155,-1.561;.4194,4.3516,.1343;-.4384,3.6622,.1683;.0176,5.3823,.1;.9589,4.2584,1.0952;3.5774,-1.7384,-2.5757;5.0794,-1.3257,-3.4313;4.2473,4.7958,-3.253;4.0164,5.785,-3.693;4.5743,4.1461,-4.0787;/R:/0/N:17,21,31,25,27,40,53,59,49,45,6,8,4,10,12,13,16,14,15,35,39,36,38,37,1,3,2/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)/CRV:11.3,12.3,13.3,14.3,25.11,26.2</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">5.21431815</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">3.56269018</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.33776691</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">5.23269938</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">3.57537626</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.37544630</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="rdgrad">
                  <module cmlx:templateRef="program">
                     <list cmlx:templateRef="prog">
                        <scalar dataType="xsd:string" dictRef="t:module">rdgrad</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:hostname">node051.lawrence</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:program">TURBOMOLE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:programDate">9 Jul 2018 at 10:31:25</scalar>
                        <scalar dataType="xsd:string"
                                dictRef="cc:programVersion"
                                id="programVersion">7.3</scalar>
                     </list>
                     <scalar dataType="xsd:date" dictRef="cc:date">2023-10-17T04:13:37.215</scalar>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Local memory allocated for RDGRAD: 6 MiB</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="statpt">
                  <module cmlx:templateRef="program">
                     <list cmlx:templateRef="prog">
                        <scalar dataType="xsd:string" dictRef="t:module">statpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:hostname">node051.lawrence</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:program">TURBOMOLE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:programDate">1 Jul 2018 at 20:38:15</scalar>
                        <scalar dataType="xsd:string"
                                dictRef="cc:programVersion"
                                id="programVersion">7.3</scalar>
                     </list>
                     <scalar dataType="xsd:date" dictRef="cc:date">2023-10-17T04:13:54.804</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="Dy"
                                 id="a1"
                                 x3="2.93981731"
                                 y3="2.02378136"
                                 z3="-1.1077583"/>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.24961725"
                                 y3="0.57239441"
                                 z3="-0.66977234"/>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.25991036"
                                 y3="-0.79869169"
                                 z3="-0.3224912"/>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.37562156"
                                 y3="0.83264176"
                                 z3="0.37159451"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="0.67869709"
                                 y3="1.59330116"
                                 z3="1.10228682"/>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.82087225"
                                 y3="0.1721104"
                                 z3="0.5118939"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-1.47315126"
                                 y3="0.42801068"
                                 z3="1.35712892"/>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.38670152"
                                 y3="-1.07846426"
                                 z3="-1.32120649"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.67955177"
                                 y3="-1.87073118"
                                 z3="-2.02235341"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.81478373"
                                 y3="-0.44086028"
                                 z3="-1.50531371"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.46304994"
                                 y3="-0.70194856"
                                 z3="-2.34839395"/>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.94862029"
                                 y3="1.01966448"
                                 z3="0.18224014"/>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.35572436"
                                 y3="-0.10168993"
                                 z3="-0.4703441"/>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.54925518"
                                 y3="0.0624277"
                                 z3="-1.86665526"/>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.28152621"
                                 y3="1.26868103"
                                 z3="-2.07990723"/>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.5404885"
                                 y3="1.85531572"
                                 z3="-0.80973161"/>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.00835085"
                                 y3="1.23804004"
                                 z3="1.66564338"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="5.10608977"
                                 y3="2.30734324"
                                 z3="1.9233642"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.87828956"
                                 y3="0.72254032"
                                 z3="2.11574931"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.11148755"
                                 y3="0.84716115"
                                 z3="2.17819775"/>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.7110798"
                                 y3="-1.26678724"
                                 z3="0.21484316"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.15553451"
                                 y3="-0.95924007"
                                 z3="1.1161639"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.47001535"
                                 y3="-2.00840195"
                                 z3="0.52839061"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.98663061"
                                 y3="-1.77981894"
                                 z3="-0.43689119"/>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.1759422"
                                 y3="-0.89710805"
                                 z3="-2.9576318"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.59675347"
                                 y3="-0.41669174"
                                 z3="-3.76893798"/>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.84243532"
                                 y3="1.67669958"
                                 z3="-3.40806684"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.08519698"
                                 y3="1.64799512"
                                 z3="-4.21125446"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.65302407"
                                 y3="0.98739235"
                                 z3="-3.7132891"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.26793462"
                                 y3="2.69099288"
                                 z3="-3.38726823"/>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.37775243"
                                 y3="3.06737765"
                                 z3="-0.53187286"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.54967542"
                                 y3="3.66195064"
                                 z3="-1.44249932"/>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.37083924"
                                 y3="2.78026981"
                                 z3="-0.13783306"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.92034722"
                                 y3="3.73773556"
                                 z3="0.21771321"/>
                           <atom elementType="C"
                                 id="a35"
                                 x3="2.60073917"
                                 y3="4.63205649"
                                 z3="-1.25206115"/>
                           <atom elementType="C"
                                 id="a36"
                                 x3="3.04442033"
                                 y3="4.25141795"
                                 z3="-2.54768296"/>
                           <atom elementType="C"
                                 id="a37"
                                 x3="2.03672142"
                                 y3="3.42451064"
                                 z3="-3.12792654"/>
                           <atom elementType="C"
                                 id="a38"
                                 x3="0.94476318"
                                 y3="3.34527648"
                                 z3="-2.21299364"/>
                           <atom elementType="C"
                                 id="a39"
                                 x3="1.2974351"
                                 y3="4.08186694"
                                 z3="-1.05161144"/>
                           <atom elementType="C"
                                 id="a40"
                                 x3="3.29542496"
                                 y3="5.5763001"
                                 z3="-0.31680072"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.14119174"
                                 y3="5.30401968"
                                 z3="0.74297559"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.91437435"
                                 y3="6.6092815"
                                 z3="-0.43377999"/>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.38239032"
                                 y3="5.61032191"
                                 z3="-0.49757547"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.10593339"
                                 y3="4.93798864"
                                 z3="-2.57700811"/>
                           <atom elementType="C"
                                 id="a45"
                                 x3="2.04220251"
                                 y3="2.84568125"
                                 z3="-4.51287672"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.06221666"
                                 y3="2.7659633"
                                 z3="-4.92332177"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.45859989"
                                 y3="3.47269174"
                                 z3="-5.21364707"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.59136313"
                                 y3="1.83756789"
                                 z3="-4.54326833"/>
                           <atom elementType="C"
                                 id="a49"
                                 x3="-0.36426459"
                                 y3="2.67153136"
                                 z3="-2.48448929"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.24606022"
                                 y3="1.79160307"
                                 z3="-3.13784285"/>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.06418"
                                 y3="3.3643397"
                                 z3="-2.98943464"/>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.84875671"
                                 y3="2.31545348"
                                 z3="-1.5610499"/>
                           <atom elementType="C"
                                 id="a53"
                                 x3="0.41940741"
                                 y3="4.35157797"
                                 z3="0.1342609"/>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-0.43840467"
                                 y3="3.66216871"
                                 z3="0.16823607"/>
                           <atom elementType="H"
                                 id="a55"
                                 x3="0.01762929"
                                 y3="5.38231215"
                                 z3="0.10007891"/>
                           <atom elementType="H"
                                 id="a56"
                                 x3="0.95886913"
                                 y3="4.25834984"
                                 z3="1.09517795"/>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.57739034"
                                 y3="-1.73843773"
                                 z3="-2.5756423"/>
                           <atom elementType="H"
                                 id="a58"
                                 x3="5.07933848"
                                 y3="-1.32567614"
                                 z3="-3.43132803"/>
                           <atom elementType="C"
                                 id="a59"
                                 x3="4.2472669"
                                 y3="4.79585055"
                                 z3="-3.25297848"/>
                           <atom elementType="H"
                                 id="a60"
                                 x3="4.01635845"
                                 y3="5.78501072"
                                 z3="-3.69298727"/>
                           <atom elementType="H"
                                 id="a61"
                                 x3="4.57428308"
                                 y3="4.14610983"
                                 z3="-4.07863736"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a1 a36" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a57" order="S"/>
                           <bond atomRefs2="a25 a58" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a35 a39" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a35 a40" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a59" order="S"/>
                           <bond atomRefs2="a37 a45" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a38 a49" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a39 a53" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                           <bond atomRefs2="a40 a43" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a44 a59" order="S"/>
                           <bond atomRefs2="a45 a46" order="S"/>
                           <bond atomRefs2="a45 a47" order="S"/>
                           <bond atomRefs2="a45 a48" order="S"/>
                           <bond atomRefs2="a49 a51" order="S"/>
                           <bond atomRefs2="a49 a50" order="S"/>
                           <bond atomRefs2="a49 a52" order="S"/>
                           <bond atomRefs2="a53 a56" order="S"/>
                           <bond atomRefs2="a53 a55" order="S"/>
                           <bond atomRefs2="a53 a54" order="S"/>
                           <bond atomRefs2="a59 a60" order="S"/>
                           <bond atomRefs2="a59 a61" order="S"/>
                        </bondArray>
                        <formula concise="C24H34DyN2">
                           <atomArray count="24 34 1 2" elementType="C H Dy N"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.77019999999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2C10H15.C4H4N2.Dy/c2*1-6-7(2)9(4)10(5)8(6)3;1-2-6-4-3-5-1;/h2*1-5H3;1-4H;/q;;-1;+1/rC24H34DyN2/c1-15-16(2)18(4)19(5)17(15,3)25(15,16,18,19,27-13-11-26-12-14-27)20(6)21(25,7)23(25,9)24(25,10)22(20,25)8/h11-14H,1-10H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,21,31,25,27,12,13,16,14,15;40,53,59,49,45,35,39,36,38,37;4,6,10,8,2,3;1/E:2*(1,2,3,4,5)(6,7,8,9,10);(1,2,3,4)(5,6);/CRV:2*6.3,7.3,8.3,9.3,10.3;1.3,2.3,3.3,4.3,5-1,6.2;/rA:61nDyNN2C3HC3HC3HC3HCCCCCCHHHCHHHCHCHHHCHHHCCCCCCHHHHCHHHCHHHCHHHHHCHH/rB:s1;;s2;s4;s3s4;s6;s3;s8;s2s8;s10;s1;s1s12;s1s13;s1s14;s1s12s15;s12;s17;s17;s17;s13;s21;s21;s21;s14;s25;s15;s27;s27;s27;s16;s31;s31;s31;s1;s1s35;s1s36;s1s37;s1s35s38;s35;s40;s40;s40;;s37;s45;s45;s45;s38;s49;s49;s49;s39;s53;s53;s53;s25;s25;s36s44;s59;s59;/rC:2.9398,2.0238,-1.1078;1.2496,.5724,-.6698;-1.2599,-.7987,-.3225;.3756,.8326,.3716;.6787,1.5933,1.1023;-.8209,.1721,.5119;-1.4732,.428,1.3571;-.3867,-1.0785,-1.3212;-.6796,-1.8707,-2.0224;.8148,-.4409,-1.5053;1.463,-.7019,-2.3484;4.9486,1.0197,.1822;4.3557,-.1017,-.4703;4.5493,.0624,-1.8667;5.2815,1.2687,-2.0799;5.5405,1.8553,-.8097;5.0084,1.238,1.6656;5.1061,2.3073,1.9234;5.8783,.7225,2.1157;4.1115,.8472,2.1782;3.7111,-1.2668,.2148;3.1555,-.9592,1.1162;4.47,-2.0084,.5284;2.9866,-1.7798,-.4369;4.1759,-.8971,-2.9576;3.5968,-.4167,-3.7689;5.8424,1.6767,-3.4081;5.0852,1.648,-4.2113;6.653,.9874,-3.7133;6.2679,2.691,-3.3873;6.3778,3.0674,-.5319;6.5497,3.662,-1.4425;7.3708,2.7803,-.1378;5.9203,3.7377,.2177;2.6007,4.6321,-1.2521;3.0444,4.2514,-2.5477;2.0367,3.4245,-3.1279;.9448,3.3453,-2.213;1.2974,4.0819,-1.0516;3.2954,5.5763,-.3168;3.1412,5.304,.743;2.9144,6.6093,-.4338;4.3824,5.6103,-.4976;5.1059,4.938,-2.577;2.0422,2.8457,-4.5129;3.0622,2.766,-4.9233;1.4586,3.4727,-5.2136;1.5914,1.8376,-4.5433;-.3643,2.6715,-2.4845;-.2461,1.7916,-3.1378;-1.0642,3.3643,-2.9894;-.8488,2.3155,-1.561;.4194,4.3516,.1343;-.4384,3.6622,.1682;.0176,5.3823,.1001;.9589,4.2583,1.0952;3.5774,-1.7384,-2.5756;5.0793,-1.3257,-3.4313;4.2473,4.7959,-3.253;4.0164,5.785,-3.693;4.5743,4.1461,-4.0786;/R:/0/N:17,21,31,25,27,40,53,59,49,45,6,8,4,10,12,13,16,14,15,35,39,36,38,37,1,3,2/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)/CRV:11.3,12.3,13.3,14.3,25.11,26.2</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">5.21431623</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">3.56268439</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.33777203</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">5.23269787</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">3.57537151</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.37545057</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="ridft">
                  <module cmlx:templateRef="program">
                     <list cmlx:templateRef="prog">
                        <scalar dataType="xsd:string" dictRef="t:module">ridft</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:hostname">node051.lawrence</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:program">TURBOMOLE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:programDate">9 Jul 2018 at 10:31:25</scalar>
                        <scalar dataType="xsd:string"
                                dictRef="cc:programVersion"
                                id="programVersion">7.3</scalar>
                     </list>
                     <scalar dataType="xsd:date" dictRef="cc:date">2023-10-17T04:13:56.877</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
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                                 x3="2.9398211"
                                 y3="2.02378932"
                                 z3="-1.1077522"/>
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                                 x3="1.2496166"
                                 y3="0.57240905"
                                 z3="-0.66975359"/>
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                                 id="a3"
                                 x3="-1.25989975"
                                 y3="-0.79869874"
                                 z3="-0.32247977"/>
                           <atom elementType="C"
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                                 x3="0.37561805"
                                 y3="0.83264694"
                                 z3="0.37161265"/>
                           <atom elementType="H"
                                 id="a5"
                                 x3="0.67868327"
                                 y3="1.59331123"
                                 z3="1.10230408"/>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.8208725"
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                                 z3="0.51190602"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-1.47315875"
                                 y3="0.42800474"
                                 z3="1.35713644"/>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.38668301"
                                 y3="-1.07846762"
                                 z3="-1.32118914"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.67952661"
                                 y3="-1.8707358"
                                 z3="-2.0223377"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.81479597"
                                 y3="-0.44085151"
                                 z3="-1.50529413"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.46306392"
                                 y3="-0.70193173"
                                 z3="-2.34837576"/>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.9486111"
                                 y3="1.01964901"
                                 z3="0.18224326"/>
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                                 id="a13"
                                 x3="4.35572124"
                                 y3="-0.10170036"
                                 z3="-0.47035626"/>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.54925623"
                                 y3="0.06243514"
                                 z3="-1.8666647"/>
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                                 id="a15"
                                 x3="5.28152379"
                                 y3="1.26869335"
                                 z3="-2.07989995"/>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.54048001"
                                 y3="1.85531438"
                                 z3="-0.80971652"/>
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                                 x3="5.00833749"
                                 y3="1.23800372"
                                 z3="1.66564942"/>
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                                 id="a18"
                                 x3="5.10611478"
                                 y3="2.3072997"
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                                 id="a19"
                                 x3="5.8782522"
                                 y3="0.72246492"
                                 z3="2.11575664"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.1114553"
                                 y3="0.84715295"
                                 z3="2.17819275"/>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.71108176"
                                 y3="-1.26680614"
                                 z3="0.21482001"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.15552222"
                                 y3="-0.95926786"
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                                 id="a23"
                                 x3="4.4700232"
                                 y3="-2.00841285"
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                                 id="a24"
                                 x3="2.98664496"
                                 y3="-1.77984539"
                                 z3="-0.43692252"/>
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                                 x3="4.17595161"
                                 y3="-0.89709259"
                                 z3="-2.9576514"/>
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                                 id="a26"
                                 x3="3.59678568"
                                 y3="-0.41666542"
                                 z3="-3.76896728"/>
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                                 x3="5.84244071"
                                 y3="1.676724"
                                 z3="-3.40805248"/>
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                                 z3="-4.21124805"/>
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                                 z3="-3.38724932"/>
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                                 x3="6.37774568"
                                 y3="3.06737205"
                                 z3="-0.53184533"/>
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                                 x3="6.54965383"
                                 y3="3.66196404"
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                                 id="a34"
                                 x3="5.92034996"
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                                 z3="0.21776036"/>
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                                 x3="2.60073967"
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                                 z3="-1.25207649"/>
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                                 id="a36"
                                 x3="3.04441491"
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                                 z3="-2.54769734"/>
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                                 id="a37"
                                 x3="2.0367144"
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                                 z3="-3.12793022"/>
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                                 id="a38"
                                 x3="0.94475938"
                                 y3="3.34528021"
                                 z3="-2.21299151"/>
                           <atom elementType="C"
                                 id="a39"
                                 x3="1.29743666"
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                                 z3="-1.05161692"/>
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                                 id="a40"
                                 x3="3.29543372"
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                                 z3="-0.31683174"/>
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                                 id="a41"
                                 x3="3.14116244"
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                                 id="a43"
                                 x3="4.3824054"
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                                 id="a44"
                                 x3="5.10594075"
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                                 id="a45"
                                 x3="2.04219174"
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                                 z3="-4.51287623"/>
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                                 x3="3.06220733"
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                                 x3="1.45861319"
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                                 id="a48"
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                                 x3="-0.36426634"
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                                 id="a50"
                                 x3="-0.24605732"
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                                 x3="-1.06418039"
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                                 id="a52"
                                 x3="-0.84876105"
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                                 z3="-1.56102467"/>
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                                 id="a53"
                                 x3="0.41941019"
                                 y3="4.35159683"
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                                 id="a54"
                                 x3="-0.43837526"
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                                 x3="0.01759221"
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                                 id="a56"
                                 x3="0.95888467"
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                                 id="a57"
                                 x3="3.57738087"
                                 y3="-1.73841516"
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                                 id="a58"
                                 x3="5.07935114"
                                 y3="-1.32567328"
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                                 id="a59"
                                 x3="4.24726055"
                                 y3="4.79584745"
                                 z3="-3.25299711"/>
                           <atom elementType="H"
                                 id="a60"
                                 x3="4.01636376"
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                                 id="a61"
                                 x3="4.57425214"
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                                 z3="-4.07867753"/>
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                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
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                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a1 a36" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a57" order="S"/>
                           <bond atomRefs2="a25 a58" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a35 a39" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a35 a40" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a59" order="S"/>
                           <bond atomRefs2="a37 a45" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a38 a49" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a39 a53" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                           <bond atomRefs2="a40 a43" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a44 a59" order="S"/>
                           <bond atomRefs2="a45 a46" order="S"/>
                           <bond atomRefs2="a45 a47" order="S"/>
                           <bond atomRefs2="a45 a48" order="S"/>
                           <bond atomRefs2="a49 a51" order="S"/>
                           <bond atomRefs2="a49 a50" order="S"/>
                           <bond atomRefs2="a49 a52" order="S"/>
                           <bond atomRefs2="a53 a56" order="S"/>
                           <bond atomRefs2="a53 a55" order="S"/>
                           <bond atomRefs2="a53 a54" order="S"/>
                           <bond atomRefs2="a59 a60" order="S"/>
                           <bond atomRefs2="a59 a61" order="S"/>
                        </bondArray>
                        <formula concise="C24H34DyN2">
                           <atomArray count="24 34 1 2" elementType="C H Dy N"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.77019999999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2C10H15.C4H4N2.Dy/c2*1-6-7(2)9(4)10(5)8(6)3;1-2-6-4-3-5-1;/h2*1-5H3;1-4H;/q;;-1;+1/rC24H34DyN2/c1-15-16(2)18(4)19(5)17(15,3)25(15,16,18,19,27-13-11-26-12-14-27)20(6)21(25,7)23(25,9)24(25,10)22(20,25)8/h11-14H,1-10H3">
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                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="force">
                  <module cmlx:templateRef="program">
                     <list cmlx:templateRef="prog">
                        <scalar dataType="xsd:string" dictRef="t:module">force</scalar>
                     </list>
                     <scalar dataType="xsd:date" dictRef="cc:date">2023-10-17T18:03:26.447</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
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                        <scalar dataType="xsd:double" dictRef="cc:y3">3.56269018</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.33776691</scalar>
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         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a40" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a59" order="S"/>
                  <bond atomRefs2="a37 a45" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a53" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
               </bondArray>
               <formula concise="C24H34DyN2">
                  <atomArray count="24 34 1 2" elementType="C H Dy N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">478.77019999999965</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/2C10H15.C4H4N2.Dy/c2*1-6-7(2)9(4)10(5)8(6)3;1-2-6-4-3-5-1;/h2*1-5H3;1-4H;/q;;-1;+1/rC24H34DyN2/c1-15-16(2)18(4)19(5)17(15,3)25(15,16,18,19,27-13-11-26-12-14-27)20(6)21(25,7)23(25,9)24(25,10)22(20,25)8/h11-14H,1-10H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,21,31,25,27,12,13,16,14,15;40,53,59,49,45,35,39,36,38,37;4,6,10,8,2,3;1/E:2*(1,2,3,4,5)(6,7,8,9,10);(1,2,3,4)(5,6);/CRV:2*6.3,7.3,8.3,9.3,10.3;1.3,2.3,3.3,4.3,5-1,6.2;/rA:61nDyNN2C3HC3HC3HC3HCCCCCCHHHCHHHCHCHHHCHHHCCCCCCHHHHCHHHCHHHCHHHHHCHH/rB:s1;;s2;s4;s3s4;s6;s3;s8;s2s8;s10;s1;s1s12;s1s13;s1s14;s1s12s15;s12;s17;s17;s17;s13;s21;s21;s21;s14;s25;s15;s27;s27;s27;s16;s31;s31;s31;s1;s1s35;s1s36;s1s37;s1s35s38;s35;s40;s40;s40;;s37;s45;s45;s45;s38;s49;s49;s49;s39;s53;s53;s53;s25;s25;s36s44;s59;s59;/rC:2.9398,2.0238,-1.1078;1.2496,.5724,-.6698;-1.2599,-.7987,-.3225;.3756,.8326,.3716;.6787,1.5933,1.1023;-.8209,.1721,.5119;-1.4732,.428,1.3571;-.3867,-1.0785,-1.3212;-.6795,-1.8707,-2.0223;.8148,-.4409,-1.5053;1.4631,-.7019,-2.3484;4.9486,1.0196,.1822;4.3557,-.1017,-.4704;4.5493,.0624,-1.8667;5.2815,1.2687,-2.0799;5.5405,1.8553,-.8097;5.0083,1.238,1.6656;5.1061,2.3073,1.9234;5.8783,.7225,2.1158;4.1115,.8472,2.1782;3.7111,-1.2668,.2148;3.1555,-.9593,1.1161;4.47,-2.0084,.5284;2.9866,-1.7798,-.4369;4.176,-.8971,-2.9577;3.5968,-.4167,-3.769;5.8424,1.6767,-3.4081;5.0852,1.648,-4.2112;6.653,.9874,-3.7133;6.2679,2.691,-3.3872;6.3777,3.0674,-.5318;6.5497,3.662,-1.4425;7.3708,2.7803,-.1378;5.9203,3.7377,.2178;2.6007,4.6321,-1.2521;3.0444,4.2514,-2.5477;2.0367,3.4245,-3.1279;.9448,3.3453,-2.213;1.2974,4.0819,-1.0516;3.2954,5.5763,-.3168;3.1412,5.3041,.7429;2.9144,6.6093,-.4339;4.3824,5.6103,-.4976;5.1059,4.938,-2.577;2.0422,2.8457,-4.5129;3.0622,2.7659,-4.9233;1.4586,3.4727,-5.2137;1.5913,1.8376,-4.5433;-.3643,2.6715,-2.4845;-.2461,1.7916,-3.1378;-1.0642,3.3643,-2.9894;-.8488,2.3155,-1.561;.4194,4.3516,.1343;-.4384,3.6622,.1683;.0176,5.3823,.1;.9589,4.2584,1.0952;3.5774,-1.7384,-2.5757;5.0794,-1.3257,-3.4313;4.2473,4.7958,-3.253;4.0164,5.785,-3.693;4.5743,4.1461,-4.0787;/R:/0/N:17,21,31,25,27,40,53,59,49,45,6,8,4,10,12,13,16,14,15,35,39,36,38,37,1,3,2/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)/CRV:11.3,12.3,13.3,14.3,25.11,26.2</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbitals" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="mooccupation">
                     <array dataType="xsd:string" dictRef="t:irrep" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="t:numberofmos" size="1">525</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">118</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">525</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">118</scalar>
               </module>
               <module cmlx:templateRef="convergence.info" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energyChange">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0000002</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0000010</scalar>
                  </list>
                  <list cmlx:templateRef="rmsDisplacement">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0000264</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0005000</scalar>
                  </list>
                  <list cmlx:templateRef="rmsGradient">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0000080</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0005000</scalar>
                  </list>
                  <list cmlx:templateRef="maxDisplacement">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0001645</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0010000</scalar>
                  </list>
                  <list cmlx:templateRef="maxGradient">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0000427</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0001000</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitals" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="mooccupation">
                     <array dataType="xsd:string" dictRef="t:irrep" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="t:numberofmos" size="1">525</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">118</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">525</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">118</scalar>
               </module>
               <module cmlx:templateRef="nuclear.repulsion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3624.569964179</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="t:empdispcorrection"
                          units="nonsi:hartree">-0.055984161</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="unrestricted.orbitals.alpha">
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:irrep"
                            size="10">114a|115a|116a|117a|118a|119a|120a|121a|122a|123a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.23958 -0.22947 -0.22641 -0.21923 -0.11715 -0.05271 -0.03092 0.00845 0.01134 0.02246</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-6.5193 -6.2442 -6.1611 -5.9656 -3.1878 -1.4343 -0.8414 0.2299 0.3086 0.6113</array>
                     <array dataType="xsd:double" dictRef="cc:occupation" size="10">1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <scalar dictRef="t:spin">alpha</scalar>
                  </module>
                  <module cmlx:templateRef="unrestricted.orbitals.beta">
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:irrep"
                            size="10">108a|109a|110a|111a|112a|113a|114a|115a|116a|117a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.23829 -0.23099 -0.22725 -0.22466 -0.21970 -0.05237 -0.02915 -0.01634 -0.01505 -0.01081</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-6.4842 -6.2855 -6.1837 -6.1134 -5.9783 -1.4252 -0.7933 -0.4446 -0.4096 -0.2942</array>
                     <array dataType="xsd:double" dictRef="cc:occupation" size="10">1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <scalar dictRef="t:spin">beta</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">12.57784090</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">230.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-230.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">6.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">1194.483591 -1192.474387 2.009204 815.363620 -813.915997 1.447624 -554.251370 554.033705 -0.217665</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">6.3186</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-134.210687</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">12.677380</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">9830.246249 -9964.600653 -134.354404 5952.858891 -6088.239910 -135.381019 3121.367620 -3254.264258 -132.896638 4557.362261 -4551.260666 6.101595 -3077.805425 3074.521516 -3.283910 -2394.529754 2396.529737 1.999983</array>
               </module>
               <module cmlx:templateRef="orbitals" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="mooccupation">
                     <array dataType="xsd:string" dictRef="t:irrep" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="t:numberofmos" size="1">525</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">118</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">525</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">118</scalar>
               </module>
               <module cmlx:templateRef="convergence.info" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energyChange">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0000002</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0000010</scalar>
                  </list>
                  <list cmlx:templateRef="rmsDisplacement">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0000264</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0005000</scalar>
                  </list>
                  <list cmlx:templateRef="rmsGradient">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0000080</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0005000</scalar>
                  </list>
                  <list cmlx:templateRef="maxDisplacement">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0001645</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0010000</scalar>
                  </list>
                  <list cmlx:templateRef="maxGradient">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0000427</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0001000</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitals" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="mooccupation">
                     <array dataType="xsd:string" dictRef="t:irrep" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="t:numberofmos" size="1">525</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">118</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">525</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">118</scalar>
               </module>
               <module cmlx:templateRef="nuclear.repulsion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3624.569964179</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="t:empdispcorrection"
                          units="nonsi:hartree">-0.055984161</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="unrestricted.orbitals.alpha">
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:irrep"
                            size="10">114a|115a|116a|117a|118a|119a|120a|121a|122a|123a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.23958 -0.22947 -0.22641 -0.21923 -0.11715 -0.05271 -0.03092 0.00845 0.01134 0.02246</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-6.5193 -6.2442 -6.1611 -5.9656 -3.1878 -1.4343 -0.8414 0.2299 0.3086 0.6113</array>
                     <array dataType="xsd:double" dictRef="cc:occupation" size="10">1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <scalar dictRef="t:spin">alpha</scalar>
                  </module>
                  <module cmlx:templateRef="unrestricted.orbitals.beta">
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:irrep"
                            size="10">108a|109a|110a|111a|112a|113a|114a|115a|116a|117a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.23829 -0.23099 -0.22725 -0.22466 -0.21970 -0.05237 -0.02915 -0.01634 -0.01505 -0.01081</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-6.4842 -6.2855 -6.1837 -6.1134 -5.9783 -1.4252 -0.7933 -0.4446 -0.4096 -0.2942</array>
                     <array dataType="xsd:double" dictRef="cc:occupation" size="10">1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <scalar dictRef="t:spin">beta</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">12.57784090</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">230.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-230.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">6.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">1194.483591 -1192.474387 2.009204 815.363620 -813.915997 1.447624 -554.251370 554.033705 -0.217665</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">6.3186</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-134.210687</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">12.677380</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">9830.246249 -9964.600653 -134.354404 5952.858891 -6088.239910 -135.381019 3121.367620 -3254.264258 -132.896638 4557.362261 -4551.260666 6.101595 -3077.805425 3074.521516 -3.283910 -2394.529754 2396.529737 1.999983</array>
               </module>
               <module cmlx:templateRef="orbitals" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="mooccupation">
                     <array dataType="xsd:string" dictRef="t:irrep" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="t:numberofmos" size="1">525</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">118</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">525</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">118</scalar>
               </module>
               <module dictRef="cc:userDefinedModule" id="roots">
                  <module cmlx:templateRef="totalroots">
                     <scalar dataType="xsd:integer" dictRef="t:number">177</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="unrestrictedorbitals" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="t:spintype">alpha</scalar>
                  <array dataType="xsd:string" dictRef="t:label" size="1">a</array>
                  <array dataType="xsd:string" dictRef="t:mosrange" size="1">1-118</array>
               </module>
               <module cmlx:templateRef="unrestrictedorbitals" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="t:spintype">beta</scalar>
                  <array dataType="xsd:string" dictRef="t:label" size="1">a</array>
                  <array dataType="xsd:string" dictRef="t:mosrange" size="1">1-112</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
