<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000133233</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="2.0998" y3="0.3540" z3="0.2930"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.0418"
                        y3="-1.9703"
                        z3="0.7352"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.1743"
                        y3="1.5862"
                        z3="-0.9597"/>
                  <atom elementType="O" id="a4" x3="2.6137" y3="2.4883" z3="1.9779"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.3722"
                        y3="1.1217"
                        z3="1.0356"/>
                  <atom elementType="O" id="a6" x3="1.4247" y3="4.6121" z3="0.3722"/>
                  <atom elementType="O" id="a7" x3="4.8118" y3="0.4318" z3="0.8411"/>
                  <atom elementType="O"
                        id="a8"
                        x3="5.7423"
                        y3="-1.4879"
                        z3="-1.0890"/>
                  <atom elementType="O"
                        id="a9"
                        x3="4.1506"
                        y3="-3.6338"
                        z3="-0.3397"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-1.1783"
                        y3="3.4039"
                        z3="-2.7363"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-0.0172"
                        y3="-3.4249"
                        z3="-0.3257"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-6.6536"
                        y3="-1.3446"
                        z3="-1.2893"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-6.6904"
                        y3="-2.1963"
                        z3="0.7337"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-6.1503"
                        y3="-1.4862"
                        z3="-0.1487"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.0349"
                        y3="0.9324"
                        z3="1.0498"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.3411"
                        y3="2.4022"
                        z3="1.3426"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.7057"
                        y3="-0.7306"
                        z3="0.9951"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.3316"
                        y3="3.2261"
                        z3="0.0536"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.1892"
                        y3="-0.8315"
                        z3="0.6317"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.3593"
                        y3="-1.2725"
                        z3="-0.8221"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.2463"
                        y3="0.7918"
                        z3="0.2294"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.0290"
                        y3="2.9810"
                        z3="-0.7185"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.5689"
                        y3="-2.5583"
                        z3="-1.0808"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.1101"
                        y3="-2.3835"
                        z3="-0.6385"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.0430"
                        y3="3.6795"
                        z3="-2.0753"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.3067"
                        y3="-3.6735"
                        z3="-0.7628"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.5471"
                        y3="0.4809"
                        z3="0.7446"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.1169"
                        y3="0.6253"
                        z3="-0.5157"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.1586"
                        y3="-0.3093"
                        z3="1.7116"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.3129"
                        y3="-0.0284"
                        z3="-0.8125"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.3545"
                        y3="-0.9631"
                        z3="1.4149"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-4.9316"
                        y3="-0.8226"
                        z3="0.1528"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.8937"
                        y3="0.4182"
                        z3="2.0099"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.6028"
                        y3="2.8044"
                        z3="2.0475"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.6652"
                        y3="-0.5510"
                        z3="2.0770"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.2010"
                        y3="2.9662"
                        z3="-0.5630"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.6938"
                        y3="-1.5496"
                        z3="1.2892"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.0212"
                        y3="-0.4809"
                        z3="-1.5018"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.3242"
                        y3="-0.2516"
                        z3="-0.1043"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.8321"
                        y3="3.3649"
                        z3="-0.1553"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.6322"
                        y3="-2.8343"
                        z3="-2.1387"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.6211"
                        y3="-1.6120"
                        z3="-1.2469"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.1498"
                        y3="4.7632"
                        z3="-1.9689"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.8548"
                        y3="3.2956"
                        z3="-2.7020"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.7115"
                        y3="-4.4722"
                        z3="-0.1331"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.2744"
                        y3="-4.0232"
                        z3="-1.7988"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.7497"
                        y3="3.4137"
                        z3="2.2418"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.2984"
                        y3="4.7651"
                        z3="0.7695"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.6708"
                        y3="0.6788"
                        z3="1.7710"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.2104"
                        y3="-0.6602"
                        z3="-0.8855"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.9418"
                        y3="-3.5067"
                        z3="0.6009"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.1462"
                        y3="3.8531"
                        z3="-3.5981"/>
                  <atom elementType="H"
                        id="a53"
                        x3="0.0305"
                        y3="-3.0990"
                        z3="0.5893"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-2.6634"
                        y3="1.2521"
                        z3="-1.2763"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-2.7115"
                        y3="-0.4216"
                        z3="2.6953"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-4.7357"
                        y3="0.1075"
                        z3="-1.8047"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-4.8082"
                        y3="-1.5735"
                        z3="2.1916"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a47" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a48" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a49" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a50" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a51" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a52" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a53" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
               </bondArray>
               <formula concise="C 18 H 25 N 1 O 13"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">438.1914999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H25NO13/c20-5-9-11(22)13(24)15(26)17(30-9)32-16-14(25)12(23)10(6-21)31-18(16)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,28,29,26,25,32,27,24,22,23,18,20,16,19,15,17,21,14,11,10,9,6,8,4,7,12,13,5,2,3,1/E:(1,2)(3,4)(27,28)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,27.1,28.1/rA:57OOOOOOOOOOOO1O1NCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s12s13;s1;s4s15;s1s2;s6s16;s7s17;s8s19;s3s5s15;s3s18;s9s20;s2s23;s10s22;s11s24;s5;s27;s27;s28;s29;s14s30s31;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s4;s6;s7;s8;s9;s10;s11;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12515.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000133233.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000133233</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">16 16 16 16 16 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">15 17 17 24 21 22 16 47 21 27 18 48 19 49 20 50 23 51 25 52 26 53 14 14 32 16 21 33 18 34 19 35 22 36 20 37 23 38 39 25 40 24 41 26 42 43 44 45 46 28 29 30 54 31 55 32 56 32 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.4287 1.427 1.4301 1.4361 1.4319 1.43 1.425 0.9719 1.4235 1.3696 1.4252 0.9719 1.4239 0.9724 1.4249 0.9724 1.4298 0.9718 1.4158 0.9724 1.4162 0.9725 1.2547 1.2548 1.42 1.5296 1.5278 1.0982 1.5298 1.0971 1.5307 1.0975 1.5339 1.0971 1.5287 1.0966 1.5313 1.0968 1.0982 1.5261 1.0982 1.5344 1.0951 1.5248 1.0975 1.0941 1.0951 1.0947 1.0939 1.3906 1.3905 1.3949 1.0849 1.3949 1.0864 1.3948 1.0871 1.3949 1.0871</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="104">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">15 17 21 16 21 18 19 20 23 25 26 12 12 13 1 1 1 16 16 21 4 4 4 15 15 18 1 1 1 2 2 19 6 6 6 16 16 22 7 7 7 17 17 20 8 8 8 19 19 23 3 3 3 5 5 15 3 3 3 18 18 25 9 9 9 20 20 24 2 2 2 23 23 26 10 10 10 22 22 43 11 11 11 24 24 45 5 5 28 27 27 30 27 27 31 28 28 32 29 29 32 14 14 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 2 3 4 5 6 7 8 9 10 11 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">17 24 22 47 27 48 49 50 51 52 53 13 32 32 16 21 33 21 33 33 15 18 34 18 34 34 2 19 35 19 35 35 16 22 36 22 36 36 17 20 37 20 37 37 19 23 38 23 38 38 5 15 39 15 39 39 18 25 40 25 40 40 20 24 41 24 41 41 23 26 42 26 42 42 22 43 44 43 44 44 24 45 46 45 46 46 28 29 29 30 54 54 31 55 55 32 56 56 32 57 57 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">111.3177 113.6515 114.0927 107.6723 116.7269 107.6499 107.6134 107.4186 108.4138 107.1805 107.6607 122.0365 118.9812 118.9824 109.9492 107.658 111.6758 111.0433 107.9558 108.5737 108.7944 110.4049 107.0005 110.7908 109.9087 109.8606 111.8594 110.1692 110.1804 110.465 107.6916 106.2959 109.5714 108.8678 107.7137 110.0795 109.9408 110.6218 109.2918 110.3131 106.9542 110.6484 110.2901 109.2738 109.2531 110.0234 106.9913 110.2095 110.2944 110.0122 112.4277 110.653 106.1608 109.7435 109.643 108.0635 111.1906 107.3239 108.4203 111.5048 110.6007 107.646 109.5144 108.8496 106.7151 110.266 110.1803 111.2307 110.7154 107.2374 107.8672 112.3995 110.1148 108.3468 108.5464 108.8087 107.7014 111.5783 110.8026 109.3005 108.5955 107.2312 108.7127 112.0578 111.2978 108.8119 119.7014 119.6962 120.6024 119.701 121.606 118.6834 119.7019 120.4959 119.8022 119.9945 117.9754 122.0296 119.9974 117.9722 122.0304 119.99 120.0071 120.0028</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="162">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="162">17 17 17 15 15 15 24 24 24 17 17 17 22 22 22 21 21 21 47 47 47 27 27 27 21 21 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 12 12 13 13 1 1 1 21 21 21 33 33 33 1 1 1 16 16 16 33 33 33 4 4 4 15 15 15 34 34 34 1 1 1 2 2 2 35 35 35 6 6 6 16 16 16 36 36 36 7 7 7 17 17 17 37 37 37 8 8 8 19 19 19 38 38 38 3 3 3 18 18 18 40 40 40 9 9 9 20 20 20 41 41 41 2 2 2 23 23 23 42 42 42 5 5 29 29 5 5 28 28 27 27 54 54 27 27 55 55 28 28 56 56 29 29 57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="162">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="162">15 15 15 17 17 17 17 17 17 24 24 24 21 21 21 22 22 22 16 16 16 21 21 21 27 27 18 18 18 19 19 19 20 20 20 23 23 23 25 25 25 26 26 26 32 32 32 32 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="162">16 21 33 2 19 35 1 19 35 23 26 42 5 15 39 18 25 40 15 18 34 3 15 39 28 29 16 22 36 17 20 37 19 23 38 20 24 41 22 43 44 24 45 46 30 31 30 31 4 18 34 4 18 34 4 18 34 3 5 39 3 5 39 3 5 39 6 22 36 6 22 36 6 22 36 7 20 37 7 20 37 7 20 37 3 25 40 3 25 40 3 25 40 8 23 38 8 23 38 8 23 38 9 24 41 9 24 41 9 24 41 10 43 44 10 43 44 10 43 44 2 26 42 2 26 42 2 26 42 11 45 46 11 45 46 11 45 46 30 54 30 54 31 55 31 55 32 56 32 56 32 57 32 57 14 31 14 31 14 30 14 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="162">119.1919 -119.7152 -0.6218 87.735 -148.9878 -32.0204 63.3658 -59.7439 -175.428 59.7106 -177.3402 -60.8343 64.3811 -58.7204 -175.7358 59.3266 -178.4804 -62.4674 -174.0433 64.1775 -55.3456 86.8537 -149.5365 -30.9882 -59.9957 119.9364 65.8882 -173.6765 -53.6847 57.4309 179.2986 -61.9629 -57.0678 -178.1823 62.3311 72.5656 -48.0519 -168.1875 -179.6937 58.7005 -59.6738 -57.6834 63.5949 -178.9201 -0.0069 179.8813 179.9772 -0.1345 -54.6428 66.9013 -171.4976 -173.6815 -52.1375 69.4636 67.4083 -171.0476 -49.4465 -66.2044 169.1521 49.6322 54.201 -70.4425 170.0376 172.739 48.0955 -71.4244 -67.808 172.497 50.3884 171.5999 51.9048 -70.2037 49.9705 -69.7246 168.1668 53.2392 -68.4264 170.5494 177.3263 55.6608 -65.3635 -66.1198 172.2147 51.1904 -174.7932 65.4701 -54.2772 -54.6717 -174.4084 65.8443 67.0327 -52.704 -172.4514 64.783 -174.2157 -52.5517 -174.1548 -53.1535 68.5105 -52.5298 68.4715 -169.8646 53.5711 173.3236 -63.5166 -66.9685 52.7839 175.9438 171.2001 -69.0475 54.1124 57.5243 177.4176 -60.545 179.5215 -60.5851 61.4523 -58.9994 60.8939 -177.0687 64.9848 -54.9185 -175.8171 -55.169 -175.0723 64.0291 -177.714 62.3827 -58.5159 57.6262 -60.6393 177.2609 179.528 61.2625 -60.8373 -58.563 -176.8285 61.0717 179.9389 -1.2044 0.0074 178.8641 -179.9343 0.0142 -0.0028 179.9457 -0.0084 179.7386 -178.8985 0.8485 -0.0009 -179.9988 -179.9497 0.0524 179.8932 0.0049 0.1567 -179.7316 -179.8885 -0.0002 0.1093 179.9976</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="162">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">335</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">342</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 29403 NPrTT= 151173 LenC2= 23410 LenP2D= 69773.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 370 RedAO= T EigKep= 4.76D-04 NBF= 370</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 29 out of a maximum of 335</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="325">2.76628 2.77431 2.75179 2.85669 2.71882 2.81982 2.78578 1.87631 2.79647 2.65835 2.78657 1.86820 2.75597 1.90685 2.74992 1.87797 2.77127 1.87602 2.76736 1.86967 2.77082 1.87495 2.44355 2.44435 2.79067 2.90196 2.91675 2.09095 2.90188 2.09408 2.92339 2.08870 2.92789 2.09596 2.91330 2.09941 2.92420 2.10424 2.08637 2.87971 2.09366 2.92099 2.08618 2.89020 2.09099 2.10368 2.09674 2.09359 2.08364 2.68089 2.67919 2.65831 2.06376 2.65118 2.06661 2.66848 2.06546 2.67373 2.06508 2.02954 1.97088 2.00874 1.86029 2.07607 1.93002 1.92124 1.85937 1.88804 1.92130 1.86385 2.16207 2.06134 2.05978 1.92443 1.86369 1.93837 1.90385 1.92645 1.90565 1.89679 1.92372 1.90675 1.94224 1.89893 1.89501 1.93043 1.89042 1.92272 1.93193 1.83744 1.95115 1.80892 1.95611 1.94449 1.91049 1.91100 1.92887 1.97593 1.87739 1.89888 1.93180 1.87575 1.90306 1.92888 1.92174 1.92463 1.93499 1.87298 1.87946 1.97205 1.97168 1.83433 1.81497 1.93130 1.94255 1.90656 1.84286 1.91254 1.99058 1.90794 1.90164 1.99529 1.93707 1.81933 1.87070 1.90811 1.93386 1.89059 1.82548 1.87559 2.01386 1.93420 1.91612 1.86334 1.92671 1.95749 1.91148 1.90094 1.90311 1.93345 1.94979 1.84548 1.92124 1.91553 1.89648 2.16473 2.00510 2.11333 2.07771 2.10714 2.09730 2.09127 2.07624 2.11565 2.08572 2.11590 2.08147 2.07450 2.12374 2.08492 2.08117 2.07831 2.12368 1.72447 -2.49259 -0.41664 1.86121 -2.30191 -0.16291 1.08630 -1.00907 -3.12035 1.10000 -3.02659 -0.99060 1.09565 -0.95884 -3.07999 0.97690 3.12469 -1.11288 -3.12971 1.02074 -1.06009 1.20884 -2.93006 -0.84259 -0.23082 2.91802 2.81245 -1.41240 0.75915 0.26966 2.40956 -1.81447 -0.79337 -2.93698 1.27464 1.22971 -0.88865 -2.97128 -2.90643 1.30045 -0.82561 -0.97674 1.17205 -3.05100 0.01093 -3.13889 -3.13078 0.00259 -1.04086 1.08059 -3.11539 -3.08220 -0.96075 1.12646 1.10722 -3.05451 -0.96730 -1.16136 2.97730 0.89749 0.91817 -1.22636 2.97702 3.02472 0.88020 -1.19961 -1.07138 3.12204 1.00511 3.10612 1.01636 -1.10058 1.01659 -1.07318 3.09307 0.91259 -1.19680 3.00995 3.03174 0.92235 -1.15409 -1.20901 2.96479 0.88835 -2.97608 1.24994 -0.88347 -0.97921 -3.03638 1.11340 1.12690 -0.93027 -3.06368 1.02209 -3.12522 -1.07713 -3.09419 -0.95831 1.08977 -1.03436 1.10152 -3.13358 1.02052 -3.10813 -1.01098 -1.11951 1.03502 3.13218 3.11956 -1.00909 1.08806 1.39530 -2.80170 -0.72183 -2.79452 -0.70834 1.37154 -0.65766 1.42852 -2.77479 1.11851 -0.92006 -3.11120 -1.07143 -3.11000 0.98204 3.13110 1.09253 -1.09862 1.04803 -1.11718 3.07943 3.12302 0.95781 -1.12876 -0.95975 -3.12496 1.07165 3.12994 -0.06048 -0.01933 3.07344 -3.13706 -0.00266 0.01154 -3.13724 0.01222 3.13882 -3.08083 0.04578 0.00325 3.13835 -3.13099 0.00411 3.13559 0.00245 0.00869 -3.12445 3.13973 -0.01029 0.00449 3.13765</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000029 0.000006 0.002801 0.000520</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.271429e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">15 17 17 24 21 22 16 47 21 27 18 48 19 49 20 50 23 51 25 52 26 53 14 14 32 16 21 33 18 34 19 35 22 36 20 37 23 38 39 25 40 24 41 26 42 43 44 45 46 28 29 30 54 31 55 32 56 32 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.4639 1.4681 1.4562 1.5117 1.4388 1.4921 1.4742 0.9929 1.4798 1.4068 1.4746 0.9886 1.4584 1.0091 1.4552 0.9938 1.4665 0.9927 1.4644 0.9894 1.4663 0.9922 1.2931 1.2935 1.4768 1.5356 1.5435 1.1065 1.5356 1.1081 1.547 1.1053 1.5494 1.1091 1.5417 1.111 1.5474 1.1135 1.1041 1.5239 1.1079 1.5457 1.104 1.5294 1.1065 1.1132 1.1095 1.1079 1.1026 1.4187 1.4178 1.4067 1.0921 1.403 1.0936 1.4121 1.093 1.4149 1.0928</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="104">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">15 17 21 16 21 18 19 20 23 25 26 12 12 13 1 1 1 16 16 21 4 4 4 15 15 18 1 1 1 2 2 19 6 6 6 16 16 22 7 7 7 17 17 20 8 8 8 19 19 23 3 3 3 5 5 15 3 3 3 18 18 25 9 9 9 20 20 24 2 2 2 23 23 26 10 10 10 22 22 43 11 11 11 24 24 45 5 5 28 27 27 30 27 27 31 28 28 32 29 29 32 14 14 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 2 3 4 5 6 7 8 9 10 11 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">17 24 22 47 27 48 49 50 51 52 53 13 32 32 16 21 33 21 33 33 15 18 34 18 34 34 2 19 35 19 35 35 16 22 36 22 36 36 17 20 37 20 37 37 19 23 38 23 38 38 5 15 39 15 39 39 18 25 40 25 40 40 20 24 41 24 41 41 23 26 42 26 42 42 22 43 44 43 44 44 24 45 46 45 46 46 28 29 29 30 54 54 31 55 55 32 56 56 32 57 57 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">116.2833 112.9242 115.0934 106.5956 118.9449 110.5822 110.0801 106.5341 108.1741 110.0831 106.7909 123.8783 118.1053 118.0164 110.2696 106.7763 111.0601 109.081 110.3785 109.1838 108.6758 110.2236 109.2458 111.2861 108.8018 108.5739 110.6057 108.3199 110.1603 110.6898 105.2758 111.7924 103.6473 112.0652 111.4091 109.4696 109.4908 110.5204 113.2154 107.5641 108.7995 110.6845 107.4707 109.0362 110.5173 110.1087 110.2714 110.8664 107.3148 107.6845 112.9857 112.9666 105.0989 103.9922 110.6594 111.3007 109.2524 105.5869 109.579 114.0471 109.311 108.9549 114.3224 110.9853 104.2387 107.1834 109.3269 110.803 108.3218 104.5928 107.4638 115.3853 110.8223 109.7851 106.7629 110.3909 112.1564 109.5277 108.9128 109.0354 110.7778 111.713 105.7398 110.079 109.752 108.6607 124.0249 114.8878 121.0859 119.0441 120.7283 120.1684 119.8201 118.9611 121.2175 119.5022 121.2321 119.2603 118.8602 121.6807 119.458 119.2418 119.0781 121.6783</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="161">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="161">17 17 17 15 15 15 24 24 24 17 17 17 22 22 22 21 21 21 47 47 47 27 27 27 21 21 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 12 12 13 13 1 1 1 21 21 21 33 33 33 1 1 1 16 16 16 33 33 33 4 4 4 15 15 15 34 34 34 1 1 1 2 2 2 35 35 35 6 6 6 16 16 16 36 36 36 7 7 7 17 17 17 37 37 37 8 8 8 19 19 19 38 38 38 3 3 3 18 18 18 40 40 40 9 9 9 20 20 20 41 41 41 2 2 2 23 23 23 42 42 42 5 5 29 29 5 5 28 28 27 27 54 54 27 27 55 55 28 28 56 56 29 29 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="161">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="161">15 15 15 17 17 17 17 17 17 24 24 24 21 21 21 22 22 22 16 16 16 21 21 21 27 27 18 18 18 19 19 19 20 20 20 23 23 23 25 25 25 26 26 26 32 32 32 32 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="161">16 21 33 2 19 35 1 19 35 23 26 42 5 15 39 18 25 40 15 18 34 3 15 39 28 29 16 22 36 17 20 37 19 23 38 20 24 41 22 43 44 24 45 46 30 31 30 31 4 18 34 4 18 34 4 18 34 3 5 39 3 5 39 3 5 39 6 22 36 6 22 36 6 22 36 7 20 37 7 20 37 7 20 37 3 25 40 3 25 40 3 25 40 8 23 38 8 23 38 8 23 38 9 24 41 9 24 41 9 24 41 10 43 44 10 43 44 10 43 44 2 26 42 2 26 42 2 26 42 11 45 46 11 45 46 11 45 46 30 54 30 54 31 55 31 55 32 56 32 56 32 57 32 57 14 31 14 31 14 30 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="161">98.7828 -142.8376 -23.8999 106.6544 -131.8724 -9.3146 62.2481 -57.815 -178.7802 63.0269 -173.4095 -56.7566 62.7729 -54.9383 -176.4708 55.9499 179.0113 -63.7861 -179.2429 58.5555 -60.6647 69.2861 -167.8595 -48.252 -13.2697 167.149 161.1703 -80.8916 43.5252 15.4841 138.093 -103.9281 -45.4353 -168.2563 73.0531 70.4771 -50.8959 -170.2217 -166.508 74.5188 -47.2885 -55.9524 67.1631 -174.7995 0.631 -179.84 -179.3626 0.1664 -59.6483 61.9058 -178.506 -176.6056 -55.0515 64.5367 63.4332 -175.0127 -55.4245 -66.5303 170.6027 51.4318 52.6234 -70.2436 170.5856 173.319 50.4521 -68.7188 -61.4152 178.8585 57.558 177.9367 58.2105 -63.0901 58.2131 -61.5132 177.1863 52.2826 -68.5764 172.455 173.7039 52.845 -66.1237 -69.2761 169.865 50.8963 -170.4858 71.6412 -50.5847 -56.0715 -173.9445 63.8296 64.6049 -53.2681 -175.494 58.5575 -179.0642 -61.718 -177.2856 -54.9072 62.4389 -59.2682 63.1101 -179.5437 58.4739 -178.0806 -57.9213 -64.1418 59.3037 179.4629 178.7386 -57.816 62.3433 79.9704 -160.4968 -41.332 -160.074 -40.5412 78.6237 -37.6528 81.88 -158.9552 64.0851 -52.7164 -178.2594 -61.3903 -178.1918 56.2652 179.3962 62.5947 -62.9483 60.0403 -64.0148 176.4328 178.9276 54.8725 -64.6799 -54.9975 -179.0526 61.395 179.3393 -3.4552 -1.1042 176.1013 -179.7478 -0.1569 0.6574 -179.7517 0.7 179.8409 -176.5215 2.6194 0.1881 179.8167 -179.3933 0.2353 179.6543 0.138 0.4963 -179.02 179.8946 -0.5884 0.2575</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="161">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="2.0998" y3="0.3540" z3="0.2930">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.0418"
                                 y3="-1.9703"
                                 z3="0.7352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.1743"
                                 y3="1.5862"
                                 z3="-0.9597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.6137" y3="2.4883" z3="1.9779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.3722"
                                 y3="1.1217"
                                 z3="1.0356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="1.4247" y3="4.6121" z3="0.3722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="4.8118" y3="0.4318" z3="0.8411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.7423"
                                 y3="-1.4879"
                                 z3="-1.0890">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.1506"
                                 y3="-3.6338"
                                 z3="-0.3397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.1783"
                                 y3="3.4039"
                                 z3="-2.7363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.0172"
                                 y3="-3.4249"
                                 z3="-0.3257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-6.6536"
                                 y3="-1.3446"
                                 z3="-1.2893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-6.6904"
                                 y3="-2.1963"
                                 z3="0.7337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-6.1503"
                                 y3="-1.4862"
                                 z3="-0.1487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.0349"
                                 y3="0.9324"
                                 z3="1.0498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.3411"
                                 y3="2.4022"
                                 z3="1.3426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.7057"
                                 y3="-0.7306"
                                 z3="0.9951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.3316"
                                 y3="3.2261"
                                 z3="0.0536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.1892"
                                 y3="-0.8315"
                                 z3="0.6317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.3593"
                                 y3="-1.2725"
                                 z3="-0.8221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.2463"
                                 y3="0.7918"
                                 z3="0.2294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.0290"
                                 y3="2.9810"
                                 z3="-0.7185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.5689"
                                 y3="-2.5583"
                                 z3="-1.0808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.1101"
                                 y3="-2.3835"
                                 z3="-0.6385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.0430"
                                 y3="3.6795"
                                 z3="-2.0753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.3067"
                                 y3="-3.6735"
                                 z3="-0.7628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.5471"
                                 y3="0.4809"
                                 z3="0.7446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.1169"
                                 y3="0.6253"
                                 z3="-0.5157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.1586"
                                 y3="-0.3093"
                                 z3="1.7116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.3129"
                                 y3="-0.0284"
                                 z3="-0.8125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.3545"
                                 y3="-0.9631"
                                 z3="1.4149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.9316"
                                 y3="-0.8226"
                                 z3="0.1528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.8937"
                                 y3="0.4182"
                                 z3="2.0099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.6028"
                                 y3="2.8044"
                                 z3="2.0475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.6652"
                                 y3="-0.5510"
                                 z3="2.0770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.2010"
                                 y3="2.9662"
                                 z3="-0.5630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.6938"
                                 y3="-1.5496"
                                 z3="1.2892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.0212"
                                 y3="-0.4809"
                                 z3="-1.5018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.3242"
                                 y3="-0.2516"
                                 z3="-0.1043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.8321"
                                 y3="3.3649"
                                 z3="-0.1553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.6322"
                                 y3="-2.8343"
                                 z3="-2.1387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.6211"
                                 y3="-1.6120"
                                 z3="-1.2469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.1498"
                                 y3="4.7632"
                                 z3="-1.9689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.8548"
                                 y3="3.2956"
                                 z3="-2.7020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.7115"
                                 y3="-4.4722"
                                 z3="-0.1331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.2744"
                                 y3="-4.0232"
                                 z3="-1.7988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.7497"
                                 y3="3.4137"
                                 z3="2.2418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.2984"
                                 y3="4.7651"
                                 z3="0.7695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.6708"
                                 y3="0.6788"
                                 z3="1.7710">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.2104"
                                 y3="-0.6602"
                                 z3="-0.8855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.9418"
                                 y3="-3.5067"
                                 z3="0.6009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.1462"
                                 y3="3.8531"
                                 z3="-3.5981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.0305"
                                 y3="-3.0990"
                                 z3="0.5893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-2.6634"
                                 y3="1.2521"
                                 z3="-1.2763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-2.7115"
                                 y3="-0.4216"
                                 z3="2.6953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.7357"
                                 y3="0.1075"
                                 z3="-1.8047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-4.8082"
                                 y3="-1.5735"
                                 z3="2.1916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a47" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a48" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a50" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a51" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a52" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a53" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 25 N 1 O 13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">438.1914999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H25NO13/c20-5-9-11(22)13(24)15(26)17(30-9)32-16-14(25)12(23)10(6-21)31-18(16)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,28,29,26,25,32,27,24,22,23,18,20,16,19,15,17,21,14,11,10,9,6,8,4,7,12,13,5,2,3,1/E:(1,2)(3,4)(27,28)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,27.1,28.1/rA:57OOOOOOOOOOOO1O1NCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s12s13;s1;s4s15;s1s2;s6s16;s7s17;s8s19;s3s5s15;s3s18;s9s20;s2s23;s10s22;s11s24;s5;s27;s27;s28;s29;s14s30s31;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s4;s6;s7;s8;s9;s10;s11;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1707971 0.0822858 0.0638803</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="248">-0.12659 -0.06437 -0.03625 -0.02752 0.00807 0.02013 0.02818 0.03548 0.04537 0.05176 0.05302 0.06494 0.07440 0.08241 0.08399 0.08540 0.08839 0.09255 0.09715 0.10045 0.10863 0.11456 0.11836 0.12149 0.12757 0.12777 0.13260 0.13365 0.13849 0.13975 0.14558 0.14810 0.15040 0.15488 0.15792 0.16115 0.16644 0.16798 0.17130 0.17719 0.17953 0.18630 0.18962 0.19240 0.19410 0.20139 0.20398 0.20771 0.21219 0.21870 0.22634 0.23083 0.23312 0.23843 0.24209 0.24588 0.25668 0.26417 0.26600 0.26983 0.28477 0.29664 0.30289 0.30385 0.30909 0.31107 0.31293 0.31447 0.32068 0.32342 0.32764 0.33330 0.33631 0.34253 0.34594 0.35177 0.35567 0.35911 0.36714 0.37491 0.37867 0.38456 0.38754 0.39219 0.39321 0.39441 0.39944 0.40484 0.40992 0.41350 0.41967 0.42927 0.43102 0.43602 0.44074 0.45263 0.46163 0.46309 0.47183 0.47642 0.48557 0.49319 0.49645 0.50206 0.50535 0.52062 0.52698 0.53375 0.53528 0.54746 0.55856 0.56010 0.56554 0.57923 0.59273 0.61412 0.61801 0.62650 0.63132 0.63652 0.64064 0.64502 0.65416 0.65918 0.66318 0.67131 0.67723 0.68912 0.69344 0.70405 0.70842 0.73656 0.74172 0.74412 0.75942 0.77157 0.77702 0.79096 0.79913 0.81557 0.82753 0.83079 0.83652 0.84782 0.85338 0.85612 0.86327 0.86895 0.88078 0.88651 0.89152 0.89839 0.90283 0.90710 0.91255 0.91814 0.92378 0.92796 0.93644 0.94619 0.95563 0.96503 0.97105 0.97743 0.98863 0.98996 0.99638 1.00848 1.01675 1.02728 1.04231 1.05121 1.05935 1.06579 1.07643 1.08909 1.09576 1.11209 1.12791 1.13183 1.14848 1.15328 1.16838 1.16931 1.19199 1.19484 1.20620 1.22557 1.23610 1.25410 1.27119 1.28357 1.28563 1.31014 1.32968 1.34270 1.35020 1.35524 1.38742 1.42601 1.45772 1.47420 1.55160 1.56166 1.68950 1.70187 1.71529 1.72753 1.75493 1.76367 1.78282 1.78884 1.81573 1.82734 1.84958 1.93408 22.26267 22.39642 22.42184 22.50719 22.51152 22.53370 22.55267 22.55625 22.58502 22.60326 22.61195 22.61274 22.61776 22.64304 22.65404 22.66195 22.69506 22.77127 31.35599 41.46944 41.48236 41.49639 41.49924 41.50891 41.51277 41.52670 41.53516 41.55422 41.56231 41.57514 41.58870 41.60799</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="370">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370</array>
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.081998"
                                 y3="2.61778"
                                 z3="-0.646208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.372705"
                                 y3="-2.435744"
                                 z3="-1.08655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.904329"
                                 y3="-2.751802"
                                 z3="-0.721545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.033334"
                                 y3="3.309207"
                                 z3="-2.003373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.501382"
                                 y3="-4.222474"
                                 z3="-0.8394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.879747"
                                 y3="0.50736"
                                 z3="0.751023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.276992"
                                 y3="0.22213"
                                 z3="-0.580682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.835871"
                                 y3="0.621387"
                                 z3="1.791629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.642084"
                                 y3="0.028045"
                                 z3="-0.859437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.198015"
                                 y3="0.437101"
                                 z3="1.510779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.587075"
                                 y3="0.135256"
                                 z3="0.184364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.648342"
                                 y3="-0.192556"
                                 z3="2.016721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.305512"
                                 y3="2.259442"
                                 z3="2.051745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.722039"
                                 y3="-0.900936"
                                 z3="2.114451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.0919"
                                 y3="2.346082"
                                 z3="-0.456896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.025635"
                                 y3="-1.061872"
                                 z3="1.265946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.846927"
                                 y3="-0.376405"
                                 z3="-1.491533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.621509"
                                 y3="-0.683539"
                                 z3="-0.184121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.903882"
                                 y3="3.057675"
                                 z3="-0.047469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.574518"
                                 y3="-2.677736"
                                 z3="-2.144579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.208814"
                                 y3="-2.124521"
                                 z3="-1.31071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.521545"
                                 y3="4.269935"
                                 z3="-1.91185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.497147"
                                 y3="2.652051"
                                 z3="-2.722972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.184613"
                                 y3="-4.853464"
                                 z3="-0.237362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.562266"
                                 y3="-4.542248"
                                 z3="-1.892869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.551946"
                                 y3="2.861725"
                                 z3="2.401946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.869835"
                                 y3="4.642009"
                                 z3="-0.037492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.767413"
                                 y3="1.299735"
                                 z3="1.307318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.080877"
                                 y3="0.379308"
                                 z3="-0.88537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.056393"
                                 y3="-3.242129"
                                 z3="0.624189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.460856"
                                 y3="3.803777"
                                 z3="-3.358355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="1.01004"
                                 y3="-4.048546"
                                 z3="0.472273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-2.542953"
                                 y3="0.19801"
                                 z3="-1.388942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-3.491437"
                                 y3="0.846276"
                                 z3="2.804919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.988011"
                                 y3="-0.190935"
                                 z3="-1.872858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-5.960311"
                                 y3="0.515031"
                                 z3="2.289898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a47" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a48" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a50" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a51" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a52" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a53" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 25 N 1 O 13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">438.1914999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H25NO13/c20-5-9-11(22)13(24)15(26)17(30-9)32-16-14(25)12(23)10(6-21)31-18(16)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,28,29,26,25,32,27,24,22,23,18,20,16,19,15,17,21,14,11,10,9,6,8,4,7,12,13,5,2,3,1/E:(1,2)(3,4)(27,28)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,27.1,28.1/rA:57OOOOOOOOOOOO1O1NCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s12s13;s1;s4s15;s1s2;s6s16;s7s17;s8s19;s3s5s15;s3s18;s9s20;s2s23;s10s22;s11s24;s5;s27;s27;s28;s29;s14s30s31;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s4;s6;s7;s8;s9;s10;s11;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1993698 0.0656723 0.0560397</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 351 351 351 352 352 MxSgAt= 57 MxSgA2= 57.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 29403 NPrTT= 151173 LenC2= 22707 LenP2D= 67609.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 370 RedAO= T EigKep= 5.58D-04 NBF= 370</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 344 345 346 347 347 MxSgAt= 57 MxSgA2= 57.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.65326018739</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.78955788816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.136297700771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.68043280983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.109125078327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.08055580198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.400122992148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.22708708822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.146531286235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.28985286074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062765772520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.29358968226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003736821519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.30133461892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007744936663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.30277062319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001436004267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.30288710062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000116477438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.30289685715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009756529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.30290383139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006974234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.30276490907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000138922318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.30277111336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006204286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.30276580432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005309037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.30277052734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004723021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.30277546496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004937623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.30277578755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000322584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.30277579103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.30277579112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.30277579116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1731.30277579</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.726260962397e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.132141452810e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.233667029749e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      433804 IEndB=      433804 NGot=   939524096 MDV=   939244203</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939244203 LenY=   939106862</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.50481933e+00 2.86398135e+00 1.56242129e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="57">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="57">8 8 8 8 8 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009977433 -0.003620851 -0.008113680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010007690 -0.011297732 0.030979894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000608309 -0.022526488 -0.013864480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025765134 -0.015656784 0.010318173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011468187 0.017364432 0.032496779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015618724 0.027402428 0.001270432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018421811 0.014918345 -0.016565329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016417662 -0.021021341 -0.009682483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013383166 -0.026859878 -0.008570113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033644698 -0.011185321 -0.002716756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037769260 0.001021004 -0.010154983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015681770 0.009904747 -0.048707950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017420182 -0.027946575 0.041132984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000943232 -0.000756320 -0.000420039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014925404 0.017563684 0.014557146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013130236 -0.005082440 -0.011923139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018514900 -0.001267141 0.007970857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005463998 -0.016617523 -0.003720085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011711706 -0.003137714 -0.008902936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002678541 0.012305079 -0.000859785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014619799 -0.009576783 -0.014501139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000842226 0.028112585 -0.006641571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000013459 0.009079998 0.003834786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004502155 -0.004382269 -0.036978700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014074204 -0.000863853 0.005035017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013127362 -0.001490675 0.005503523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006697114 -0.001509515 -0.006970778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008961879 0.002642626 -0.016800337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002636885 -0.004824818 0.012746231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002595720 0.007465894 -0.014514448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001103197 -0.004981948 0.017787997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019038685 0.010375858 0.004193060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000769319 -0.004933625 0.004158607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014069952 0.002110877 -0.001496891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008186114 -0.002969886 0.007271262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004563824 -0.011786034 -0.004293751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002244653 -0.013373523 0.003759048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012808617 0.008147703 -0.000829893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000882753 -0.003560345 -0.006007820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003843675 0.005132201 0.007135422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000558259 -0.001609334 -0.004112499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003056931 0.004418828 -0.005930033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008046366 0.007882796 0.009908919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015110209 -0.003763724 0.001013781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013378985 -0.006142880 0.000306458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000896521 0.000685106 -0.004843032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005880115 0.013160687 0.009689577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014994945 0.009554209 0.003614199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000878835 0.012078098 0.012980133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010033148 0.013528325 0.003499785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002728777 0.000025758 0.017642479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006229311 0.004447939 -0.014624395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001318496 0.005348385 0.015275478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006339633 0.003988940 -0.002527978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003451871 0.000667134 0.004196056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005776264 -0.002814206 -0.002095567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005849226 -0.003774141 -0.000907497</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048707950</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012777235</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.36990587897</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.36994156980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035690829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.36994138349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000186314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.36994188804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000504558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.36994180200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000086041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.36994193601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000134006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.36994195771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.36994195785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.36994195787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1731.36994196</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.723799136414e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.113146087058e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.140020250200e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      433804 IEndB=      433804 NGot=   939524096 MDV=   939244203</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939244203 LenY=   939106862</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="370">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370</array>
                     <array dataType="xsd:string" dictRef="x:label" size="370">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="370">-18.833513 -18.817794 -18.813603 -18.812109 -18.809180 -18.803205 -18.796531 -18.796522 -18.787394 -18.764566 -18.761205 -18.759882 -18.756133 -14.208205 -10.045990 -10.029629 -10.005119 -10.003609 -9.998738 -9.995889 -9.989601 -9.981632 -9.976030 -9.969242 -9.968205 -9.965680 -9.959004 -9.949996 -9.945251 -9.945010 -9.940151 -9.938638 -1.105376 -1.029549 -1.007007 -0.991870 -0.975076 -0.969012 -0.955922 -0.952597 -0.949797 -0.943579 -0.931330 -0.925031 -0.917177 -0.822346 -0.769751 -0.759318 -0.738047 -0.727640 -0.716645 -0.713104 -0.678108 -0.650452 -0.636496 -0.623273 -0.605235 -0.594674 -0.590187 -0.570434 -0.561296 -0.542718 -0.533305 -0.522785 -0.522537 -0.514280 -0.503099 -0.494600 -0.490359 -0.483832 -0.481845 -0.478772 -0.466382 -0.465680 -0.462810 -0.452765 -0.442151 -0.433429 -0.431492 -0.429122 -0.423439 -0.419559 -0.417904 -0.413043 -0.409683 -0.406304 -0.400526 -0.397416 -0.383189 -0.379744 -0.375721 -0.374198 -0.369505 -0.366747 -0.353404 -0.347022 -0.343813 -0.336519 -0.330692 -0.322422 -0.320467 -0.311862 -0.304159 -0.298292 -0.292249 -0.284321 -0.282112 -0.279901 -0.277578 -0.268220 -0.263688 -0.260002 -0.254871 -0.253761 -0.252957 -0.245919 -0.238480 -0.238346 -0.235121 -0.228851 -0.215469 -0.212390 -0.135048 -0.071270 -0.046412 -0.024615 -0.007527 0.004706 0.011262 0.014065 0.035622 0.039463 0.043573 0.047999 0.058059 0.066126 0.071587 0.072023 0.074328 0.075675 0.086150 0.087364 0.088900 0.094653 0.096149 0.102163 0.104428 0.111834 0.113914 0.118999 0.125316 0.125656 0.130058 0.134747 0.136524 0.141113 0.144292 0.146881 0.150692 0.156257 0.158396 0.159961 0.163821 0.166877 0.171957 0.177689 0.182189 0.183972 0.188594 0.192146 0.198564 0.201709 0.206074 0.210845 0.215324 0.220135 0.224838 0.232547 0.233018 0.241357 0.250803 0.254802 0.261351 0.275740 0.285981 0.289017 0.292956 0.303793 0.305232 0.307473 0.309831 0.313920 0.317653 0.324278 0.325801 0.328560 0.337262 0.338334 0.345634 0.349068 0.354116 0.357503 0.361032 0.367710 0.369375 0.372748 0.381385 0.385003 0.388979 0.391708 0.395519 0.398159 0.400228 0.404354 0.414691 0.422481 0.424070 0.431495 0.438754 0.449036 0.458198 0.460210 0.465279 0.471888 0.483217 0.489717 0.496398 0.513725 0.515833 0.525973 0.535817 0.541691 0.545003 0.546618 0.553838 0.567361 0.583063 0.592410 0.597374 0.608201 0.621302 0.627041 0.631611 0.637048 0.650082 0.658412 0.668463 0.677054 0.678366 0.685601 0.688074 0.694291 0.716633 0.735092 0.741333 0.744987 0.765125 0.773191 0.781729 0.803261 0.806740 0.816845 0.825006 0.828445 0.835958 0.841147 0.849119 0.855484 0.865577 0.867270 0.870676 0.874381 0.877512 0.886104 0.889506 0.897581 0.904697 0.913101 0.918250 0.923576 0.936096 0.943961 0.948671 0.957168 0.970182 0.974242 0.983169 0.991931 0.999596 1.012081 1.018928 1.020893 1.038319 1.042967 1.046955 1.067855 1.070934 1.081988 1.093488 1.095930 1.111754 1.123964 1.133321 1.144743 1.150468 1.166738 1.178245 1.181816 1.189760 1.196599 1.239108 1.243758 1.253660 1.258365 1.275732 1.292231 1.296187 1.330800 1.342973 1.360801 1.378470 1.393545 1.443556 1.467753 1.481558 1.542947 1.646264 1.660287 1.666897 1.702028 1.710810 1.727339 1.744908 1.749828 1.811976 1.832672 1.843149 1.905195 22.243387 22.381486 22.405147 22.484713 22.497098 22.504808 22.538677 22.542064 22.553080 22.580427 22.589356 22.595992 22.605714 22.620914 22.638170 22.646563 22.680166 22.740463 31.346863 41.449758 41.450941 41.462453 41.485708 41.488269 41.506790 41.512917 41.520710 41.539024 41.557460 41.562941 41.577795 41.590906</array>
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                  </module>
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               </module>
            </module>
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         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Jul  9 01:55:55 2017</scalar>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a47" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a48" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a49" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a50" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a51" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a52" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a53" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">438.1914999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H25NO13/c20-5-9-11(22)13(24)15(26)17(30-9)32-16-14(25)12(23)10(6-21)31-18(16)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,28,29,26,25,32,27,24,22,23,18,20,16,19,15,17,21,14,11,10,9,6,8,4,7,12,13,5,2,3,1/E:(1,2)(3,4)(27,28)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,27.1,28.1/rA:57OOOOOOOOOOOO1O1NCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s12s13;s1;s4s15;s1s2;s6s16;s7s17;s8s19;s3s5s15;s3s18;s9s20;s2s23;s10s22;s11s24;s5;s27;s27;s28;s29;s14s30s31;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s4;s6;s7;s8;s9;s10;s11;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000133233</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">165</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H25NO13)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.89935"
                        y3="-0.18952"
                        z3="0.29441"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.69419"
                        y3="-2.41503"
                        z3="0.7371"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.38567"
                        y3="1.18597"
                        z3="-0.93635"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.38732"
                        y3="1.90576"
                        z3="2.19026"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.54516"
                        y3="0.70629"
                        z3="1.14887"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.48614"
                        y3="4.06736"
                        z3="0.66955"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.49673"
                        y3="0.89909"
                        z3="0.73653"/>
                  <atom elementType="O"
                        id="a8"
                        x3="5.94049"
                        y3="-0.54298"
                        z3="-1.22783"/>
                  <atom elementType="O"
                        id="a9"
                        x3="5.29643"
                        y3="-3.29397"
                        z3="-0.33771"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-1.42073"
                        y3="3.55717"
                        z3="-2.40104"/>
                  <atom elementType="O"
                        id="a11"
                        x3="1.10137"
                        y3="-4.41128"
                        z3="-0.4467"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-7.35363"
                        y3="-0.34019"
                        z3="-1.33395"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-7.86565"
                        y3="0.0540"
                        z3="0.85517"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-7.01942"
                        y3="-0.06201"
                        z3="-0.11619"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.81544"
                        y3="0.38896"
                        z3="1.09031"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.12673"
                        y3="1.8544"
                        z3="1.42765"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.88143"
                        y3="-0.99993"
                        z3="1.02521"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.2407"
                        y3="2.70716"
                        z3="0.15568"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.29833"
                        y3="-0.54001"
                        z3="0.60797"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.58436"
                        y3="-0.91991"
                        z3="-0.85851"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.45707"
                        y3="0.33116"
                        z3="0.21874"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.0820"
                        y3="2.61778"
                        z3="-0.64621"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.3727"
                        y3="-2.43574"
                        z3="-1.08655"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.90433"
                        y3="-2.7518"
                        z3="-0.72155"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.03333"
                        y3="3.30921"
                        z3="-2.00337"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.50138"
                        y3="-4.22247"
                        z3="-0.8394"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.87975"
                        y3="0.50736"
                        z3="0.75102"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.27699"
                        y3="0.22213"
                        z3="-0.58068"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.83587"
                        y3="0.62139"
                        z3="1.79163"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.64208"
                        y3="0.02805"
                        z3="-0.85944"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-5.19801"
                        y3="0.4371"
                        z3="1.51078"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-5.58708"
                        y3="0.13526"
                        z3="0.18436"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.64834"
                        y3="-0.19256"
                        z3="2.01672"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.30551"
                        y3="2.25944"
                        z3="2.05174"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.72204"
                        y3="-0.90094"
                        z3="2.11445"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.0919"
                        y3="2.34608"
                        z3="-0.4569"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.02564"
                        y3="-1.06187"
                        z3="1.26595"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.84693"
                        y3="-0.37641"
                        z3="-1.49153"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.62151"
                        y3="-0.68354"
                        z3="-0.18412"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.90388"
                        y3="3.05768"
                        z3="-0.04747"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.57452"
                        y3="-2.67774"
                        z3="-2.14458"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.20881"
                        y3="-2.12452"
                        z3="-1.31071"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.52155"
                        y3="4.26994"
                        z3="-1.91185"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.49715"
                        y3="2.65205"
                        z3="-2.72297"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.18461"
                        y3="-4.85346"
                        z3="-0.23736"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.56227"
                        y3="-4.54225"
                        z3="-1.89287"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.55195"
                        y3="2.86173"
                        z3="2.40195"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.86984"
                        y3="4.64201"
                        z3="-0.03749"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.76741"
                        y3="1.29974"
                        z3="1.30732"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.08088"
                        y3="0.37931"
                        z3="-0.88537"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.05639"
                        y3="-3.24213"
                        z3="0.62419"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.46086"
                        y3="3.80378"
                        z3="-3.35835"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.01004"
                        y3="-4.04855"
                        z3="0.47227"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-2.54295"
                        y3="0.19801"
                        z3="-1.38894"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-3.49144"
                        y3="0.84628"
                        z3="2.80492"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-4.98801"
                        y3="-0.19094"
                        z3="-1.87286"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-5.96031"
                        y3="0.51503"
                        z3="2.2899"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a47" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a48" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a49" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a50" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a51" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a52" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a53" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
               </bondArray>
               <formula concise="C 18 H 25 N 1 O 13"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">438.1914999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H25NO13/c20-5-9-11(22)13(24)15(26)17(30-9)32-16-14(25)12(23)10(6-21)31-18(16)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,28,29,26,25,32,27,24,22,23,18,20,16,19,15,17,21,14,11,10,9,6,8,4,7,12,13,5,2,3,1/E:(1,2)(3,4)(27,28)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,27.1,28.1/rA:57OOOOOOOOOOOO1O1NCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s12s13;s1;s4s15;s1s2;s6s16;s7s17;s8s19;s3s5s15;s3s18;s9s20;s2s23;s10s22;s11s24;s5;s27;s27;s28;s29;s14s30s31;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s4;s6;s7;s8;s9;s10;s11;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14150.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000133233-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000133233</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">16 16 16 16 16 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000526 0.000123 0.087323 0.022853</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.683007e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3536.2715515397</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">370</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">868</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">370</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">122</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">122</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H25NO13</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.809837"
                                 y3="0.072644"
                                 z3="-0.305446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.995313"
                                 y3="-1.94793"
                                 z3="-0.846367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.671454"
                                 y3="0.951429"
                                 z3="0.997999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.874519"
                                 y3="2.295653"
                                 z3="-2.115569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.753079"
                                 y3="0.348643"
                                 z3="-1.097088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.612245"
                                 y3="4.190963"
                                 z3="-0.499498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.154747"
                                 y3="1.639876"
                                 z3="-0.720266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.86876"
                                 y3="0.413086"
                                 z3="1.171775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-5.730666"
                                 y3="-2.372015"
                                 z3="0.172161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.104824"
                                 y3="3.029998"
                                 z3="2.567802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.816108"
                                 y3="-4.249923"
                                 z3="0.264381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="7.231185"
                                 y3="-1.852631"
                                 z3="1.38132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="7.839415"
                                 y3="-1.473391"
                                 z3="-0.785714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="6.972083"
                                 y3="-1.469251"
                                 z3="0.173883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.626134"
                                 y3="0.471651"
                                 z3="-1.068722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.656481"
                                 y3="1.981613"
                                 z3="-1.346774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.913778"
                                 y3="-0.512314"
                                 z3="-1.07645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.629786"
                                 y3="2.78952"
                                 z3="-0.041149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.227394"
                                 y3="0.184971"
                                 z3="-0.650512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.600246"
                                 y3="-0.193366"
                                 z3="0.796745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.600825"
                                 y3="0.144747"
                                 z3="-0.191243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.641694"
                                 y3="2.425084"
                                 z3="0.765744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.675507"
                                 y3="-1.730026"
                                 z3="0.96278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.285514"
                                 y3="-2.297655"
                                 z3="0.595402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.701518"
                                 y3="3.059107"
                                 z3="2.15022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.162825"
                                 y3="-3.820998"
                                 z3="0.654609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.021968"
                                 y3="-0.109514"
                                 z3="-0.69837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.34003"
                                 y3="-0.516012"
                                 z3="0.623067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.997951"
                                 y3="-0.133185"
                                 z3="-1.726443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.641551"
                                 y3="-0.970327"
                                 z3="0.903226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.298354"
                                 y3="-0.577416"
                                 z3="-1.443803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="5.605382"
                                 y3="-0.998502"
                                 z3="-0.128404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.555631"
                                 y3="-0.093479"
                                 z3="-2.017388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.234523"
                                 y3="2.252119"
                                 z3="-1.947522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.722798"
                                 y3="-0.401345"
                                 z3="-2.159443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.54196"
                                 y3="2.568189"
                                 z3="0.549712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.028763"
                                 y3="-0.166699"
                                 z3="-1.334892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.784562"
                                 y3="0.178672"
                                 z3="1.457167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.569125"
                                 y3="-0.898045"
                                 z3="0.17005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.53941"
                                 y3="2.728684"
                                 z3="0.191791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.934116"
                                 y3="-1.972316"
                                 z3="2.008309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.494903"
                                 y3="-1.833853"
                                 z3="1.215209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.334981"
                                 y3="4.108802"
                                 z3="2.094936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.048264"
                                 y3="2.483437"
                                 z3="2.837934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.941859"
                                 y3="-4.290204"
                                 z3="0.021874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.297238"
                                 y3="-4.165566"
                                 z3="1.693342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.856665"
                                 y3="3.273218"
                                 z3="-2.288316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.893628"
                                 y3="4.798159"
                                 z3="0.228161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.355654"
                                 y3="1.920963"
                                 z3="-1.268598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.831377"
                                 y3="1.358284"
                                 z3="0.867138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.471021"
                                 y3="-2.327332"
                                 z3="-0.784989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.175668"
                                 y3="3.226689"
                                 z3="3.534847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.645827"
                                 y3="-3.874147"
                                 z3="-0.637959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.602317"
                                 y3="-0.435937"
                                 z3="1.424345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.715948"
                                 y3="0.19164"
                                 z3="-2.731893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="4.92611"
                                 y3="-1.289631"
                                 z3="1.909064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="6.07334"
                                 y3="-0.611041"
                                 z3="-2.213517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a47" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a48" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a50" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a51" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a52" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a53" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 25 N 1 O 13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">438.1914999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H25NO13/c20-5-9-11(22)13(24)15(26)17(30-9)32-16-14(25)12(23)10(6-21)31-18(16)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,28,29,26,25,32,27,24,22,23,18,20,16,19,15,17,21,14,11,10,9,6,8,4,7,12,13,5,2,3,1/E:(1,2)(3,4)(27,28)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,27.1,28.1/rA:57OOOOOOOOOOOO1O1NCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s12s13;s1;s4s15;s1s2;s6s16;s7s17;s8s19;s3s5s15;s3s18;s9s20;s2s23;s10s22;s11s24;s5;s27;s27;s28;s29;s14s30s31;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s4;s6;s7;s8;s9;s10;s11;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1993698 0.0656723 0.0560397</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 29403 NPrTT= 151173 LenC2= 22707 LenP2D= 67609.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 370 RedAO= T EigKep= 5.58D-04 NBF= 370</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 344 345 346 347 347 MxSgAt= 57 MxSgA2= 57.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.74586742636</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.86818976206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122322335698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.65623881788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.211950944184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.10501376028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.448774942397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.29365180970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.188638049427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.15895384628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.134697963421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.26669805181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107744205532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.34328517191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076587120100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.36686588593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023580714012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.36985719701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002991311082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.37000877027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000151573258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.37003296330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024193029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.36972296347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000309999825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.36972896163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005998163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.36971088112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000018080515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.36973142500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020543877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.36973344991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002024912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.36973353789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.36973354094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.36973354110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.36973354115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1731.36973354</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.723800129695e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.113146196316e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.140020548388e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      434416 IEndB=      434416 NGot=   939524096 MDV=   939243591</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939243591 LenY=   939106250</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    57.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     58 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523152 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 640000000 NMat= 174 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 0 Test12= 3.03D-14 1.00D-09 XBig12= 6.26D+02 1.77D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 171 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 1 Test12= 3.03D-14 1.00D-09 XBig12= 2.63D+02 2.75D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 2 Test12= 3.03D-14 1.00D-09 XBig12= 1.21D+00 8.28D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 3 Test12= 3.03D-14 1.00D-09 XBig12= 1.15D-03 2.97D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">131 vectors produced by pass 4 Test12= 3.03D-14 1.00D-09 XBig12= 2.02D-07 3.78D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 3.03D-14 1.00D-09 XBig12= 1.76D-11 4.89D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.03D-14 1.00D-09 XBig12= 6.62D-15 1.41D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.45D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 831 with 174 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 257.79 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">336.620 -30.885 216.598 -0.803 -12.589 220.163</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">546.682 -65.369 335.354 -9.367 -50.329 483.022</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT14354.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Jul  9 02:56:14 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="122">-18.83351 -18.81778 -18.81360 -18.81213 -18.80919 -18.80313 -18.79654 -18.79653 -18.78735 -18.76455 -18.76119 -18.75988 -18.75612 -14.20821 -10.04599 -10.02961 -10.00515 -10.00362 -9.99873 -9.99587 -9.98957 -9.98162 -9.97604 -9.96924 -9.96818 -9.96566 -9.95899 -9.94999 -9.94526 -9.94503 -9.94017 -9.93867 -1.10539 -1.02955 -1.00700 -0.99187 -0.97507 -0.96901 -0.95591 -0.95258 -0.94981 -0.94357 -0.93132 -0.92503 -0.91717 -0.82236 -0.76976 -0.75931 -0.73805 -0.72763 -0.71666 -0.71310 -0.67811 -0.65046 -0.63650 -0.62327 -0.60523 -0.59467 -0.59019 -0.57043 -0.56130 -0.54272 -0.53330 -0.52279 -0.52254 -0.51427 -0.50310 -0.49459 -0.49036 -0.48382 -0.48184 -0.47877 -0.46639 -0.46569 -0.46281 -0.45276 -0.44215 -0.43343 -0.43150 -0.42912 -0.42344 -0.41955 -0.41791 -0.41304 -0.40969 -0.40630 -0.40052 -0.39742 -0.38318 -0.37975 -0.37573 -0.37420 -0.36951 -0.36675 -0.35340 -0.34702 -0.34382 -0.33652 -0.33069 -0.32242 -0.32047 -0.31184 -0.30415 -0.29828 -0.29225 -0.28431 -0.28212 -0.27990 -0.27758 -0.26823 -0.26369 -0.26001 -0.25487 -0.25376 -0.25294 -0.24590 -0.23849 -0.23834 -0.23513 -0.22884 -0.21546 -0.21238</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="248">-0.13506 -0.07129 -0.04643 -0.02460 -0.00753 0.00474 0.01128 0.01409 0.03562 0.03948 0.04357 0.04800 0.05805 0.06612 0.07159 0.07204 0.07433 0.07567 0.08615 0.08736 0.08891 0.09465 0.09616 0.10217 0.10442 0.11185 0.11391 0.11901 0.12532 0.12566 0.13005 0.13475 0.13653 0.14111 0.14430 0.14687 0.15069 0.15626 0.15840 0.15998 0.16383 0.16688 0.17196 0.17770 0.18219 0.18397 0.18859 0.19213 0.19857 0.20171 0.20607 0.21083 0.21535 0.22014 0.22485 0.23255 0.23304 0.24135 0.25065 0.25481 0.26134 0.27570 0.28601 0.28900 0.29298 0.30377 0.30525 0.30749 0.30984 0.31390 0.31767 0.32430 0.32580 0.32857 0.33729 0.33833 0.34567 0.34910 0.35412 0.35749 0.36104 0.36772 0.36936 0.37274 0.38143 0.38504 0.38899 0.39172 0.39551 0.39817 0.40023 0.40436 0.41472 0.42250 0.42411 0.43152 0.43876 0.44904 0.45823 0.46027 0.46531 0.47192 0.48327 0.48980 0.49644 0.51381 0.51587 0.52597 0.53579 0.54176 0.54501 0.54659 0.55387 0.56737 0.58309 0.59242 0.59739 0.60820 0.62134 0.62709 0.63164 0.63707 0.65009 0.65843 0.66848 0.67705 0.67840 0.68561 0.68808 0.69430 0.71661 0.73507 0.74135 0.74500 0.76511 0.77322 0.78173 0.80328 0.80674 0.81686 0.82501 0.82847 0.83598 0.84115 0.84912 0.85549 0.86559 0.86727 0.87067 0.87440 0.87750 0.88613 0.88949 0.89755 0.90472 0.91311 0.91823 0.92353 0.93611 0.94397 0.94868 0.95716 0.97018 0.97425 0.98321 0.99194 0.99959 1.01206 1.01891 1.02089 1.03833 1.04299 1.04698 1.06787 1.07096 1.08200 1.09352 1.09594 1.11175 1.12399 1.13332 1.14474 1.15047 1.16675 1.17824 1.18180 1.18976 1.19663 1.23910 1.24378 1.25367 1.25838 1.27571 1.29223 1.29619 1.33085 1.34297 1.36080 1.37851 1.39357 1.44357 1.46778 1.48156 1.54294 1.64628 1.66031 1.66693 1.70205 1.71083 1.72733 1.74488 1.74983 1.81194 1.83271 1.84316 1.90517 22.24336 22.38149 22.40516 22.48472 22.49709 22.50481 22.53868 22.54205 22.55308 22.58044 22.58934 22.59600 22.60572 22.62093 22.63817 22.64658 22.68014 22.74044 31.34685 41.44975 41.45097 41.46246 41.48570 41.48827 41.50680 41.51294 41.52074 41.53902 41.55745 41.56297 41.57780 41.59092</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="57">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="57">O O O O O O O O O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="57">-0.281306 -0.289288 -0.224250 -0.495047 -0.284556 -0.459164 -0.499139 -0.432178 -0.416673 -0.437290 -0.436541 -0.212948 -0.215501 0.022512 -0.060830 -0.112857 -0.095586 -0.196682 -0.155739 -0.072418 -0.185173 0.031975 -0.133006 -0.105852 -0.377164 -0.358195 0.383393 -0.263606 -0.365531 -0.360418 -0.333074 0.378576 0.254567 0.278989 0.252040 0.264653 0.228407 0.210980 0.285941 0.267416 0.253440 0.256098 0.171846 0.221749 0.215349 0.219512 0.385979 0.356799 0.383262 0.360482 0.333862 0.355338 0.348014 0.301229 0.261536 0.286531 0.289536</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O O O O O O O O O O N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.281306 -0.289288 -0.224250 -0.109068 -0.284556 -0.102365 -0.115877 -0.071696 -0.082811 -0.081952 -0.088527 -0.212948 -0.215501 0.022512 0.193738 0.166132 0.156454 0.067972 0.072668 0.138562 0.100768 0.299391 0.120434 0.150246 0.016430 0.076666 0.383393 0.037622 -0.103995 -0.073887 -0.043537 0.378576</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-9.75122634e-01 2.88195386e+00 -4.40319366e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.36620484e+02 -3.08852883e+01 2.16597639e+02 -8.02866949e-01 -1.25892985e+01 2.20162915e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.3380 -4.3716 -0.0007 0.0007 0.0008 4.1164 8.1716 17.6712 24.2213</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="165">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="165">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="165">6.0653 17.4470 23.9965 27.2226 33.7577 50.4691 58.8452 66.8696 72.5859 79.9031 88.4340 90.6438 105.8236 128.7861 137.5386 146.1717 163.5973 172.3911 185.2782 197.8664 209.1960 224.4369 232.6655 241.5610 257.9273 274.0718 280.9524 293.4806 295.9020 300.2622 317.2355 326.5601 342.2828 346.2094 360.0908 365.7163 392.8379 397.6694 404.4164 415.4453 425.9372 449.4737 450.7294 456.7524 469.7201 495.0217 500.8459 511.1161 511.8946 551.4933 597.0067 606.5256 611.6579 621.5924 642.9786 655.3503 664.0863 673.3249 691.2018 727.3907 731.9754 755.6279 765.0047 779.3452 794.2780 818.4900 831.6609 834.3481 859.4965 875.9917 886.7006 895.8018 930.1030 952.7045 960.4590 973.9446 979.4393 983.3702 986.9249 989.3133 998.4285 1001.1593 1010.8587 1016.4179 1025.8181 1033.5945 1047.1003 1052.2270 1055.6733 1073.5762 1083.5608 1095.0392 1098.0809 1107.2518 1111.3353 1116.5639 1121.0041 1171.0440 1188.6206 1197.0242 1200.4401 1202.8530 1211.5863 1214.2872 1225.0371 1229.3809 1233.5439 1238.8187 1247.7138 1261.5232 1276.8305 1280.4728 1294.4172 1295.9622 1300.5496 1306.1389 1311.2937 1314.3128 1320.1179 1328.5417 1343.2751 1346.2106 1354.2348 1358.4475 1358.6439 1368.1602 1370.4871 1384.6348 1386.9031 1392.0679 1400.9133 1404.8037 1425.7482 1430.8201 1455.2644 1457.0050 1463.2154 1476.2222 1593.1680 1608.9147 2930.6622 2944.0258 2968.4664 2995.4090 3001.4847 3006.1732 3016.7775 3025.9108 3027.9012 3031.0682 3038.8627 3059.8775 3060.4765 3087.9596 3167.0774 3175.8598 3188.6086 3192.8778 3207.5068 3527.0153 3534.6977 3544.3081 3548.5820 3581.6556 3595.1638</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="165">7.6954 7.7004 6.1906 6.1258 6.6063 6.4825 6.9942 5.8779 6.5098 5.9181 5.2557 5.5708 3.6701 8.3231 7.0831 6.4117 5.8552 4.7830 1.7517 3.4369 4.2235 3.1058 3.8795 3.9892 2.9991 4.1025 5.0155 6.0746 5.4253 1.2680 5.2893 5.3615 4.2352 4.3315 3.0261 1.9603 5.5979 5.2518 6.2334 3.0055 1.4199 1.5908 3.5319 2.0207 4.3651 3.3106 4.6150 5.7266 1.4216 3.2167 5.0939 5.0993 4.3764 2.8469 5.5364 3.5375 4.6216 2.4710 2.9974 5.0856 4.9287 3.2629 5.6732 4.7128 3.6800 5.3782 1.3668 3.5970 1.6908 4.0261 3.5361 5.7320 2.5617 4.5613 3.9465 4.6939 1.3614 2.8448 1.3658 3.5512 2.9982 5.0449 5.6147 4.2119 2.1922 4.0838 2.4419 3.3578 3.4889 3.3156 2.8401 3.0061 2.2539 2.2286 1.2553 2.2352 2.1160 1.4702 1.3793 1.2867 1.2295 1.4299 2.3584 1.4123 4.9702 1.1766 1.5014 1.2516 1.2657 1.2596 1.2384 1.5299 1.3090 1.2042 1.2561 1.3611 1.1994 1.3167 1.2513 1.3162 1.2082 1.3004 1.3520 1.5662 3.1133 1.2157 1.3381 1.4532 1.3643 1.4899 1.4764 9.3500 1.5466 4.0518 1.2863 1.0878 1.0869 2.4157 7.7949 6.6761 1.0610 1.0816 1.0843 1.0653 1.0956 1.0850 1.0853 1.0863 1.0833 1.0869 1.0876 1.0882 1.0869 1.0997 1.0894 1.0891 1.0965 1.0973 1.0704 1.0652 1.0652 1.0648 1.0653 1.0668 1.0668</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="165">0.0002 0.0014 0.0021 0.0027 0.0044 0.0097 0.0143 0.0155 0.0202 0.0223 0.0242 0.0270 0.0242 0.0813 0.0789 0.0807 0.0923 0.0837 0.0354 0.0793 0.1089 0.0922 0.1237 0.1371 0.1176 0.1816 0.2333 0.3083 0.2799 0.0674 0.3136 0.3369 0.2923 0.3059 0.2312 0.1545 0.5090 0.4893 0.6007 0.3056 0.1518 0.1894 0.4228 0.2484 0.5674 0.4780 0.6821 0.8814 0.2195 0.5764 1.0697 1.1052 0.9647 0.6481 1.3486 0.8951 1.2009 0.6600 0.8437 1.5854 1.5559 1.0977 1.9562 1.6865 1.3679 2.1228 0.5570 1.4753 0.7359 1.8203 1.6380 2.7101 1.3057 2.4393 2.1450 2.6233 0.7695 1.6209 0.7838 2.0478 1.7609 2.9793 3.3803 2.5637 1.3592 2.5705 1.5775 2.1904 2.2909 2.2516 1.9646 2.1238 1.6012 1.6098 0.9135 1.6418 1.5667 1.1879 1.1482 1.0863 1.0439 1.2190 2.0398 1.2269 4.3946 1.0478 1.3460 1.1317 1.1610 1.1811 1.1895 1.4779 1.2922 1.1916 1.2518 1.3681 1.2151 1.3401 1.2848 1.3688 1.2845 1.3886 1.4609 1.7029 3.3860 1.3407 1.4808 1.6416 1.5462 1.7011 1.7071 10.8716 1.8523 4.8873 1.6050 1.3606 1.3711 3.1017 11.6568 10.1821 5.3692 5.5234 5.6294 5.6317 5.8154 5.7770 5.8194 5.8601 5.8518 5.8835 5.9173 6.0029 5.9980 6.1780 6.4381 6.4719 6.5681 6.5908 6.4885 7.8072 7.8413 7.8811 7.9039 8.0633 8.1239</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="165">0.9048 1.1448 0.7074 0.1931 1.2196 1.7795 0.8087 6.7712 0.2850 1.9846 2.6569 9.4001 5.9555 1.3803 2.4932 5.1833 5.3864 16.5025 38.2897 43.8238 47.4998 44.0677 19.7596 41.8142 5.4414 11.8521 14.9471 2.8639 18.6453 84.0607 8.1759 30.5573 4.8826 10.6574 101.9477 27.2836 3.1808 0.7307 2.1092 0.4469 128.5019 163.6457 55.1469 36.2848 7.5061 12.5580 4.6840 0.6092 113.6951 34.9378 23.9031 0.9917 4.8860 2.2178 80.0121 144.7582 19.9922 52.8636 66.7554 1.7810 8.5917 10.8614 21.2177 3.8718 9.9862 19.7896 2.7823 6.0852 61.7295 150.0138 77.0675 462.2415 108.9539 71.7140 280.8069 13.3204 1.2576 103.5346 1.7515 88.5426 7.3828 8.2428 36.2295 103.5241 1.2282 125.9576 10.4203 135.8290 59.2028 100.2882 157.6532 19.8486 35.0069 78.6930 25.5137 9.9332 56.6733 213.5756 1.7653 22.1843 25.8587 62.4681 236.8067 30.7270 242.4645 72.2847 47.3121 16.9265 17.2000 6.2684 4.9954 12.5885 2.1292 5.0932 5.5845 24.0227 1.6952 24.7199 24.3224 19.4663 11.3114 20.6246 6.3599 45.2327 65.6936 29.6013 4.1612 19.0037 26.2350 14.4767 7.1631 26.5879 1.6894 20.2207 36.7432 11.2524 6.1547 89.6223 48.2135 188.9006 85.8423 20.5929 84.9144 35.3205 18.8708 2.8355 4.5785 13.6412 20.1330 53.0002 26.7834 13.2650 13.9397 25.0825 1.4926 0.3246 1.5914 3.0974 692.9361 17.0888 4.6656 44.2548 5.8192 8.6874 17.0752</array>
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                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a47" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a48" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a49" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a50" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a51" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a52" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a53" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">438.1914999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H25NO13/c20-5-9-11(22)13(24)15(26)17(30-9)32-16-14(25)12(23)10(6-21)31-18(16)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,28,29,26,25,32,27,24,22,23,18,20,16,19,15,17,21,14,11,10,9,6,8,4,7,12,13,5,2,3,1/E:(1,2)(3,4)(27,28)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,27.1,28.1/rA:57OOOOOOOOOOOO1O1NCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s12s13;s1;s4s15;s1s2;s6s16;s7s17;s8s19;s3s5s15;s3s18;s9s20;s2s23;s10s22;s11s24;s5;s27;s27;s28;s29;s14s30s31;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s4;s6;s7;s8;s9;s10;s11;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
