<?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-KIMIK2062</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000148807</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-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="1.6636"
                        y3="-1.7910"
                        z3="-0.4370"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.2937"
                        y3="-2.6492"
                        z3="-0.7159"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.8181"
                        y3="-0.3286"
                        z3="0.0380"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.4688"
                        y3="-1.9263"
                        z3="2.2355"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.5220"
                        y3="0.1841"
                        z3="-0.2031"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.7587"
                        y3="1.0076"
                        z3="-0.8847"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.3640"
                        y3="-2.0494"
                        z3="0.1569"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.7896"
                        y3="1.6485"
                        z3="-0.3370"/>
                  <atom elementType="C" id="a9" x3="4.0935" y3="2.0832" z3="0.0543"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.1949"
                        y3="-0.2777"
                        z3="-0.3657"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.8656"
                        y3="-1.4263"
                        z3="-1.3222"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.4528"
                        y3="2.3743"
                        z3="-0.5228"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.6834"
                        y3="1.8714"
                        z3="-1.5615"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.4927"
                        y3="2.1550"
                        z3="0.9279"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.6052"
                        y3="3.4124"
                        z3="-0.5313"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.3889"
                        y3="1.8050"
                        z3="1.3863"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.6123"
                        y3="2.1245"
                        z3="0.2601"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.2191"
                        y3="-0.3121"
                        z3="-0.2562"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.3770"
                        y3="-1.5377"
                        z3="-1.6435"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.4699"
                        y3="-0.4323"
                        z3="0.9142"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.3864"
                        y3="-1.3030"
                        z3="-0.3635"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.1672"
                        y3="-0.9279"
                        z3="0.8606"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.6654"
                        y3="-0.6872"
                        z3="-1.4804"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.6443"
                        y3="-0.7043"
                        z3="-0.0175"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.3628"
                        y3="-1.1827"
                        z3="-1.5341"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.5981"
                        y3="-1.0461"
                        z3="2.0941"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.3447"
                        y3="-0.0844"
                        z3="3.2486"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.2002"
                        y3="1.1811"
                        z3="-1.7874"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.2780"
                        y3="-0.3219"
                        z3="-0.2095"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.7333"
                        y3="-0.5245"
                        z3="0.5954"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.4302"
                        y3="-1.3095"
                        z3="-2.2543"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.6275"
                        y3="3.4532"
                        z3="-0.6258"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.9237"
                        y3="2.0705"
                        z3="-1.4324"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.7831"
                        y3="2.2617"
                        z3="0.3366"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.7819"
                        y3="2.9427"
                        z3="-1.7741"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.2570"
                        y3="1.3981"
                        z3="-2.4537"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.6998"
                        y3="1.4880"
                        z3="-1.4409"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.5771"
                        y3="3.2481"
                        z3="0.9088"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.9273"
                        y3="1.8841"
                        z3="1.8272"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.5079"
                        y3="1.7693"
                        z3="1.0505"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.0894"
                        y3="3.6288"
                        z3="-1.4909"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.5218"
                        y3="3.3995"
                        z3="-0.6995"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.8243"
                        y3="4.2474"
                        z3="0.1440"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.8496"
                        y3="1.0021"
                        z3="1.9712"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.3280"
                        y3="1.5687"
                        z3="1.2415"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.4277"
                        y3="2.6958"
                        z3="2.0259"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.9941"
                        y3="1.3022"
                        z3="0.8740"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.1519"
                        y3="2.1257"
                        z3="-0.6944"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.8966"
                        y3="3.0451"
                        z3="0.7852"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.0544"
                        y3="-0.6171"
                        z3="-2.1448"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.2150"
                        y3="-2.3904"
                        z3="-2.3136"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.9232"
                        y3="-0.1487"
                        z3="1.8611"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-2.2429"
                        y3="-0.6052"
                        z3="-2.3978"/>
                  <atom elementType="H"
                        id="a54"
                        x3="0.0137"
                        y3="-1.4940"
                        z3="-2.5039"/>
                  <atom elementType="H"
                        id="a55"
                        x3="3.7554"
                        y3="-2.7895"
                        z3="0.0819"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-3.4261"
                        y3="-2.4323"
                        z3="0.1288"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-5.1145"
                        y3="-2.7150"
                        z3="0.3098"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-0.4328"
                        y3="-0.4900"
                        z3="3.9001"/>
                  <atom elementType="H"
                        id="a59"
                        x3="0.0551"
                        y3="0.9022"
                        z3="2.8768"/>
                  <atom elementType="H"
                        id="a60"
                        x3="1.2711"
                        y3="0.0398"
                        z3="3.8177"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a55" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a57" order="S"/>
                  <bond atomRefs2="a7 a56" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a49" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a60" order="S"/>
                  <bond atomRefs2="a27 a59" order="S"/>
                  <bond atomRefs2="a27 a58" order="S"/>
               </bondArray>
               <formula concise="C 20 H 33 N 3 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">346.23169999999976</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/C20H33N3O4/c1-13(24)16-10-14(23(18(21)26)20(5,6)7)8-9-17(16)27-12-15(25)11-22-19(2,3)4/h8-10,15,22,25H,11-12,21H2,1-7H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,15,16,17,12,13,14,23,25,20,10,19,26,18,11,22,21,24,9,8,7,6,5,4,2,3,1/E:(2,3,4)(5,6,7)/CRV:8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,24.1,26.1/rA:60OOO1O1NNNCCCCCCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s6;s6;s2s10;s8;s8;s8;s9;s9;s9;s5;s1s11;s18;s1;s20s21;s18;s3s5s7;s21s23;s4s22;s26;s6;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s20;s23;s25;s2;s7;s7;s27;s27;s27;/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-26282.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=000148807.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000148807</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">16 16 16 16 14 14 14 12 12 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 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 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="60">0 0 0 0 2 2 2 0 0 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 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">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 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="60">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 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 23 25 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">19 21 11 55 24 26 8 18 24 9 10 28 24 56 57 12 13 14 15 16 17 11 29 30 19 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 20 23 50 51 22 52 22 25 26 25 53 54 27 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.4243 1.3692 1.4305 0.9726 1.2337 1.2461 1.4947 1.3952 1.4433 1.4665 1.4531 1.0198 1.385 1.0134 1.0147 1.5324 1.5323 1.5333 1.5324 1.5323 1.5332 1.5306 1.0952 1.0944 1.5269 1.096 1.0978 1.0953 1.0953 1.0966 1.0963 1.093 1.0965 1.0963 1.0929 1.0964 1.0965 1.096 1.095 1.0965 1.0973 1.0949 1.0965 1.0973 1.3948 1.395 1.0968 1.0965 1.3948 1.0874 1.3948 1.395 1.4564 1.3947 1.0871 1.0859 1.5238 1.0925 1.0934 1.0943</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="107">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 A105 A106 A107</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">19 11 8 8 18 9 9 10 24 24 56 5 5 5 12 12 13 6 6 6 15 15 16 6 6 6 11 11 29 2 2 2 10 10 19 8 8 8 32 32 33 8 8 8 35 35 36 8 8 8 38 38 39 9 9 9 41 41 42 9 9 9 44 44 45 9 9 9 47 47 48 5 5 20 1 1 1 11 11 50 18 18 22 1 1 22 20 20 21 18 18 25 3 3 5 21 21 23 4 4 22 26 26 26 58 58 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">21 55 18 24 24 10 28 28 56 57 57 12 13 14 13 14 14 15 16 17 16 17 17 11 29 30 29 30 30 10 19 31 19 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 20 23 23 11 50 51 50 51 51 22 52 52 22 25 25 21 26 26 25 53 53 5 7 7 23 54 54 22 27 27 58 59 60 59 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="107">116.698 107.7792 120.8126 118.3827 120.8048 110.5794 110.0699 109.6752 123.4176 120.4197 116.157 108.5855 108.575 109.3811 110.0629 110.0959 110.1037 108.5876 108.5688 109.3806 110.0687 110.0956 110.1026 112.085 112.5504 112.7376 105.7605 106.7884 106.4258 108.1965 108.5761 107.3009 113.328 109.9177 109.3312 109.7568 112.9998 112.9261 105.7569 105.78 109.1307 110.4521 111.1418 113.7803 107.3927 106.2928 107.4607 110.502 111.0152 113.6988 107.4772 106.3957 107.4486 111.4043 111.3019 111.2033 107.7236 107.4941 107.518 113.8275 111.6677 110.0613 108.6385 105.6061 106.6263 113.6064 111.7573 110.0892 108.5001 105.7493 106.7476 120.0199 119.98 120.0 108.8457 112.8997 107.7797 108.7653 109.2294 109.2661 120.0015 118.9649 121.0273 120.875 119.1205 120.0045 119.9969 119.147 120.8562 120.0024 120.6259 119.3698 123.928 118.8579 117.168 119.9947 122.5807 117.3909 121.3711 118.4252 120.2038 109.6252 110.8484 108.9576 110.4444 109.5417 107.3769</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="144">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="144">21 21 21 19 19 55 55 55 18 18 18 24 24 24 8 8 24 24 8 8 18 18 10 10 10 28 28 28 9 9 9 28 28 28 56 56 57 57 5 5 5 13 13 13 14 14 14 5 5 5 12 12 12 14 14 14 5 5 5 12 12 12 13 13 13 6 6 6 16 16 16 17 17 17 6 6 6 15 15 15 17 17 17 6 6 6 15 15 15 16 16 16 6 6 6 29 29 29 30 30 30 2 2 2 10 10 10 31 31 31 5 5 23 23 5 5 20 20 18 18 52 52 1 1 25 25 1 1 22 22 20 20 21 21 18 18 53 53 4 4 4 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="144">1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="144">19 19 19 21 21 11 11 11 8 8 8 8 8 8 18 18 18 18 24 24 24 24 9 9 9 9 9 9 10 10 10 10 10 10 24 24 24 24 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 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 11 11 11 11 11 11 11 11 11 19 19 19 19 19 19 19 19 19 20 20 20 20 23 23 23 23 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 25 25 25 25 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="144">11 50 51 22 25 10 19 31 12 13 14 12 13 14 20 23 20 23 3 7 3 7 15 16 17 15 16 17 11 29 30 11 29 30 3 5 3 5 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 2 19 31 2 19 31 2 19 31 1 50 51 1 50 51 1 50 51 22 52 22 52 25 53 25 53 21 26 21 26 20 26 20 26 23 54 23 54 4 27 4 27 21 54 21 54 58 59 60 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="144">149.2913 28.416 -92.3549 -149.9581 30.0173 65.1164 -58.2659 -176.3297 0.0028 119.6604 -120.1669 -179.9978 -60.3403 59.8325 89.9611 -89.995 -90.0382 90.0056 -0.0038 -177.5007 179.9956 2.4986 -179.5708 -59.9087 60.2588 59.0925 178.7547 -61.0778 -179.8333 -60.7632 59.6349 -58.2634 60.8066 -178.7953 -179.741 -2.1123 1.1597 178.7884 179.8613 62.0917 -62.3865 61.1375 -56.6322 178.8897 -60.4142 -178.1839 57.338 -171.889 -52.7935 68.6698 -53.1588 65.9368 -172.6 68.3883 -172.5162 -51.0529 172.3969 53.2446 -68.0492 53.1565 -65.9957 172.7105 -68.3709 172.4768 51.183 -60.7536 59.498 179.3529 -179.4746 -59.223 60.632 58.9714 179.2231 -60.922 74.7308 -48.7319 -166.9516 -166.5366 70.0007 -48.2191 -44.9868 -168.4495 73.3307 -73.5276 49.6518 168.0974 167.2299 -69.5908 48.8549 45.6961 168.8755 -72.6789 -178.361 -57.9005 64.7623 58.6454 179.1059 -58.2312 -54.4365 66.024 -171.3131 58.8494 -177.7695 -58.5878 -61.3957 61.9855 -178.8328 175.6173 -61.0016 58.1801 -179.9738 0.9336 -0.0177 -179.1103 179.9705 -0.5312 0.0144 179.5127 0.0155 -179.9739 179.089 -0.9004 179.9653 -0.0456 -0.0099 179.9793 -179.9691 2.1994 0.0065 -177.825 149.9759 -29.9973 -30.0134 150.0135 -0.0088 177.9333 -179.5134 -1.5713 -90.5178 147.2997 29.3482 89.4562 -32.7264 -150.6779</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="144">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">321</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">360</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">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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= 26106 NPrTT= 130971 LenC2= 21894 LenP2D= 65677.</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= 336 RedAO= T EigKep= 3.53D-04 NBF= 336</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336</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 23 out of a maximum of 321</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="311">2.81366 2.60584 2.75203 1.89989 2.40441 2.39911 2.88931 2.73021 2.66408 2.83698 2.79902 1.94877 2.63857 1.92171 1.92158 2.92610 2.93428 2.93421 2.92590 2.92836 2.94484 2.93029 2.10217 2.08631 2.90875 2.09377 2.08628 2.08640 2.08667 2.08949 2.08987 2.08009 2.08943 2.09028 2.08075 2.09364 2.08734 2.08733 2.08802 2.08701 2.08876 2.08884 2.09173 2.09018 2.66996 2.68217 2.08793 2.08917 2.68509 2.06844 2.71510 2.68156 2.83598 2.65967 2.06992 2.06811 2.88568 2.09192 2.08603 2.07958 2.11025 1.90699 2.10666 2.09334 2.08305 2.07000 1.91485 1.93112 2.16138 2.02394 2.09774 1.91194 1.91098 1.90842 1.89762 1.90175 1.93300 1.85494 1.90874 1.96336 1.90541 1.91248 1.91736 1.92568 1.99641 1.90640 1.86925 1.89069 1.87204 1.94830 1.93497 1.84025 1.94898 1.90323 1.88350 1.88380 1.95829 1.96057 1.88361 1.88397 1.89075 1.91349 1.92905 1.92993 1.88794 1.90012 1.90256 1.91564 1.92993 1.92671 1.88755 1.89943 1.90387 1.93692 1.92528 1.93358 1.88934 1.88017 1.89713 1.95516 1.92186 1.92305 1.88652 1.87729 1.89840 1.93776 1.93247 1.93768 1.88632 1.88203 1.88555 2.10317 2.10741 2.07247 1.82043 1.91252 1.90877 1.93056 1.93281 1.95396 2.13020 2.05775 2.09467 2.04264 2.14097 2.09790 2.05913 2.09123 2.13038 2.10718 2.07604 2.09982 2.15962 2.10103 2.02254 2.09756 2.08853 2.09663 2.14314 2.07420 2.06502 1.93060 1.95465 1.89486 1.87955 1.88421 1.91882 -2.47831 1.73764 -0.41027 2.59799 -0.60567 1.19185 -0.99304 -3.02704 0.03039 2.10987 -2.05259 -3.12905 -1.04957 1.07115 1.60014 -1.55945 -1.52372 1.59989 -0.00480 3.13648 3.11919 -0.02272 3.04970 -1.17876 0.95676 0.80767 2.86240 -1.28527 2.78470 -1.38983 0.70819 -1.26404 0.84461 2.94263 3.12898 -0.01231 0.00420 -3.13709 -3.13591 1.07418 -1.06102 1.05957 -1.01352 3.13446 -1.04883 -3.12193 1.02606 -3.14050 -1.06089 1.04748 -1.05220 1.02741 3.13578 1.03685 3.11645 -1.05836 -3.13168 1.07049 -1.03798 1.06225 -1.01877 -3.12724 -1.02432 -3.10534 1.06938 -1.07423 1.01965 3.12111 -3.13118 -1.03730 1.06417 1.05145 -3.13785 -1.03638 1.14847 -0.95151 -3.04558 -3.11191 1.07130 -1.02277 -1.01435 -3.11433 1.07479 -1.04648 1.04890 -3.13992 -3.10576 -1.01037 1.08399 1.08417 -3.10363 -1.00927 2.97894 -1.12715 0.95271 0.79591 2.97300 -1.23031 -1.21820 0.95889 3.03876 0.97258 3.02744 -1.07898 -1.21193 0.84294 3.01970 2.97973 -1.24859 0.92817 3.12522 0.01953 0.00126 -3.10442 3.12441 0.00018 -0.03486 3.12409 0.04818 -3.01988 -3.13006 0.08506 3.01575 -0.20112 -0.06539 3.00092 -3.04371 0.06515 0.03391 -3.14041 2.69199 -0.40525 -0.37297 2.81298 0.01729 -3.09142 3.14128 0.03257 -1.81323 2.37317 0.25122 1.28580 -0.81099 -2.93294</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">0.000055 0.000010 0.008198 0.001725</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">-1.572874e-07</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="60">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 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 23 25 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">19 21 11 55 24 26 8 18 24 9 10 28 24 56 57 12 13 14 15 16 17 11 29 30 19 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 20 23 50 51 22 52 22 25 26 25 53 54 27 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.489 1.379 1.4562 1.0054 1.2723 1.2695 1.529 1.4447 1.4098 1.5012 1.4811 1.0312 1.3963 1.0169 1.0169 1.5484 1.5527 1.5527 1.5483 1.5496 1.5584 1.5507 1.1124 1.104 1.5393 1.108 1.104 1.1041 1.1042 1.1057 1.1059 1.1007 1.1057 1.1061 1.1011 1.1079 1.1046 1.1046 1.1049 1.1044 1.1053 1.1054 1.1069 1.1061 1.4129 1.4193 1.1049 1.1055 1.4209 1.0946 1.4368 1.419 1.5008 1.4074 1.0954 1.0944 1.527 1.107 1.1039 1.1005</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="107">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 A105 A106 A107</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">19 11 8 8 18 9 9 10 24 24 56 5 5 5 12 12 13 6 6 6 15 15 16 6 6 6 11 11 29 2 2 2 10 10 19 8 8 8 32 32 33 8 8 8 35 35 36 8 8 8 38 38 39 9 9 9 41 41 42 9 9 9 44 44 45 9 9 9 47 47 48 5 5 20 1 1 1 11 11 50 18 18 22 1 1 22 20 20 21 18 18 25 3 3 5 21 21 23 4 4 22 26 26 26 58 58 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">21 55 18 24 24 10 28 28 56 57 57 12 13 14 13 14 14 15 16 17 16 17 17 11 29 30 29 30 30 10 19 31 19 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 20 23 23 11 50 51 50 51 51 22 52 52 22 25 25 21 26 26 25 53 53 5 7 7 23 54 54 22 27 27 58 59 60 59 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="107">120.9061 109.2696 120.6994 119.9409 119.3506 118.6046 109.7143 110.6478 123.8369 115.966 120.1892 109.5391 109.4966 109.3462 108.7254 108.9615 110.7528 106.279 109.3657 112.4932 109.1737 109.5754 109.854 110.3385 114.3851 109.2329 107.0957 108.3239 107.2604 111.6292 110.8717 105.4405 111.6619 109.0466 107.9155 107.9329 112.2012 112.3335 107.9228 107.9463 108.3296 109.6326 110.5271 110.5727 108.1724 108.873 109.0094 109.759 110.5792 110.3865 108.1483 108.833 109.0831 110.9766 110.3123 110.7864 108.2504 107.7252 108.697 112.0197 110.1141 110.1816 108.0919 107.5628 108.7702 111.0245 110.7221 111.0192 108.0778 107.8343 108.0353 120.5017 120.7476 118.7429 104.2927 109.582 109.363 110.6105 110.751 111.9557 122.0526 117.9014 120.0141 117.0354 122.6672 120.2022 117.9784 119.8201 122.0625 120.733 118.9493 120.3102 123.7378 120.3813 115.881 120.1814 119.6623 120.13 122.7932 118.8428 118.3164 110.6083 112.0023 108.5667 107.6926 107.9538 109.9393</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="143">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="143">21 21 21 19 19 55 55 55 18 18 18 24 24 24 8 8 24 24 8 8 18 18 10 10 10 28 28 28 9 9 9 28 28 28 56 56 57 57 5 5 5 13 13 13 14 14 14 5 5 5 12 12 12 14 14 14 5 5 5 12 12 12 13 13 13 6 6 6 16 16 16 17 17 17 6 6 6 15 15 15 17 17 17 6 6 6 15 15 15 16 16 16 6 6 6 29 29 29 30 30 30 2 2 2 10 10 10 31 31 31 5 5 23 23 5 5 20 20 18 18 52 52 1 1 25 25 1 1 22 22 20 20 21 21 18 18 53 53 4 4 4 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="143">1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="143">19 19 19 21 21 11 11 11 8 8 8 8 8 8 18 18 18 18 24 24 24 24 9 9 9 9 9 9 10 10 10 10 10 10 24 24 24 24 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 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 11 11 11 11 11 11 11 11 11 19 19 19 19 19 19 19 19 19 20 20 20 20 23 23 23 23 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 25 25 25 25 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="143">11 50 51 22 25 10 19 31 12 13 14 12 13 14 20 23 20 23 3 7 3 7 15 16 17 15 16 17 11 29 30 11 29 30 3 5 3 5 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 2 19 31 2 19 31 2 19 31 1 50 51 1 50 51 1 50 51 22 52 22 52 25 53 25 53 21 26 21 26 20 26 20 26 23 54 23 54 4 27 4 27 21 54 21 54 58 59 60 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="143">-142.041 99.5226 -23.5464 148.864 -34.681 68.3077 -56.8737 -173.4162 1.8251 120.9699 -117.517 -179.2775 -60.1327 61.3804 91.7598 -89.2662 -87.1441 91.8299 -0.2718 179.7084 178.6405 -1.3793 174.7277 -67.5421 54.8137 46.2609 163.9912 -73.6531 159.5439 -79.6423 40.5686 -72.4246 48.3893 168.6001 179.2297 -0.7512 0.2578 -179.7231 -179.6593 61.5621 -60.773 60.7213 -58.0573 179.6076 -60.0806 -178.8592 58.8057 -179.9283 -60.7753 60.024 -60.2825 58.8706 179.6699 59.41 178.563 -60.6377 -179.4579 61.307 -59.4962 60.8438 -58.3913 -179.1945 -58.707 -177.942 61.2547 -61.5319 58.4386 178.8448 -179.3895 -59.419 60.9872 60.2607 -179.7689 -59.3627 65.8256 -54.4956 -174.4758 -178.2749 61.4039 -58.5763 -58.0962 -178.4173 61.6024 -59.9552 60.1003 -179.9013 -177.941 -57.8855 62.113 62.1244 -177.8201 -57.8216 170.6561 -64.6025 54.5595 45.5791 170.3205 -70.5175 -69.8167 54.9247 174.0867 55.6983 173.4294 -61.844 -69.4646 48.2665 172.9931 170.7051 -71.5638 53.1628 179.0588 1.1132 0.0645 -177.8811 179.0192 0.0059 -1.9891 178.9977 2.7572 -173.0458 -179.3396 4.8573 172.8141 -11.4827 -3.733 171.9702 -174.4164 3.7186 1.9299 -179.9351 154.278 -23.1836 -21.3482 161.1902 0.9926 -177.1336 179.9924 1.8662 -103.8373 136.0211 14.4383 73.7267 -46.4149</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="143">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.6636"
                                 y3="-1.7910"
                                 z3="-0.4370">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.2937"
                                 y3="-2.6492"
                                 z3="-0.7159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.8181"
                                 y3="-0.3286"
                                 z3="0.0380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.4688"
                                 y3="-1.9263"
                                 z3="2.2355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.5220"
                                 y3="0.1841"
                                 z3="-0.2031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.7587"
                                 y3="1.0076"
                                 z3="-0.8847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.3640"
                                 y3="-2.0494"
                                 z3="0.1569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.7896"
                                 y3="1.6485"
                                 z3="-0.3370">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="4.0935" y3="2.0832" z3="0.0543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.1949"
                                 y3="-0.2777"
                                 z3="-0.3657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.8656"
                                 y3="-1.4263"
                                 z3="-1.3222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.4528"
                                 y3="2.3743"
                                 z3="-0.5228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.6834"
                                 y3="1.8714"
                                 z3="-1.5615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.4927"
                                 y3="2.1550"
                                 z3="0.9279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.6052"
                                 y3="3.4124"
                                 z3="-0.5313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.3889"
                                 y3="1.8050"
                                 z3="1.3863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.6123"
                                 y3="2.1245"
                                 z3="0.2601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.2191"
                                 y3="-0.3121"
                                 z3="-0.2562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.3770"
                                 y3="-1.5377"
                                 z3="-1.6435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.4699"
                                 y3="-0.4323"
                                 z3="0.9142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.3864"
                                 y3="-1.3030"
                                 z3="-0.3635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.1672"
                                 y3="-0.9279"
                                 z3="0.8606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.6654"
                                 y3="-0.6872"
                                 z3="-1.4804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.6443"
                                 y3="-0.7043"
                                 z3="-0.0175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.3628"
                                 y3="-1.1827"
                                 z3="-1.5341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.5981"
                                 y3="-1.0461"
                                 z3="2.0941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.3447"
                                 y3="-0.0844"
                                 z3="3.2486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.2002"
                                 y3="1.1811"
                                 z3="-1.7874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.2780"
                                 y3="-0.3219"
                                 z3="-0.2095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.7333"
                                 y3="-0.5245"
                                 z3="0.5954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.4302"
                                 y3="-1.3095"
                                 z3="-2.2543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.6275"
                                 y3="3.4532"
                                 z3="-0.6258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.9237"
                                 y3="2.0705"
                                 z3="-1.4324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.7831"
                                 y3="2.2617"
                                 z3="0.3366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.7819"
                                 y3="2.9427"
                                 z3="-1.7741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.2570"
                                 y3="1.3981"
                                 z3="-2.4537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.6998"
                                 y3="1.4880"
                                 z3="-1.4409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.5771"
                                 y3="3.2481"
                                 z3="0.9088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.9273"
                                 y3="1.8841"
                                 z3="1.8272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.5079"
                                 y3="1.7693"
                                 z3="1.0505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.0894"
                                 y3="3.6288"
                                 z3="-1.4909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.5218"
                                 y3="3.3995"
                                 z3="-0.6995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.8243"
                                 y3="4.2474"
                                 z3="0.1440">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.8496"
                                 y3="1.0021"
                                 z3="1.9712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.3280"
                                 y3="1.5687"
                                 z3="1.2415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.4277"
                                 y3="2.6958"
                                 z3="2.0259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.9941"
                                 y3="1.3022"
                                 z3="0.8740">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.1519"
                                 y3="2.1257"
                                 z3="-0.6944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.8966"
                                 y3="3.0451"
                                 z3="0.7852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.0544"
                                 y3="-0.6171"
                                 z3="-2.1448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.2150"
                                 y3="-2.3904"
                                 z3="-2.3136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.9232"
                                 y3="-0.1487"
                                 z3="1.8611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-2.2429"
                                 y3="-0.6052"
                                 z3="-2.3978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="0.0137"
                                 y3="-1.4940"
                                 z3="-2.5039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.7554"
                                 y3="-2.7895"
                                 z3="0.0819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-3.4261"
                                 y3="-2.4323"
                                 z3="0.1288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-5.1145"
                                 y3="-2.7150"
                                 z3="0.3098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-0.4328"
                                 y3="-0.4900"
                                 z3="3.9001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="0.0551"
                                 y3="0.9022"
                                 z3="2.8768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="1.2711"
                                 y3="0.0398"
                                 z3="3.8177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a55" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a57" order="S"/>
                           <bond atomRefs2="a7 a56" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a49" order="S"/>
                           <bond atomRefs2="a17 a48" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a50" order="S"/>
                           <bond atomRefs2="a19 a51" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a52" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a60" order="S"/>
                           <bond atomRefs2="a27 a59" order="S"/>
                           <bond atomRefs2="a27 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 33 N 3 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.23169999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H33N3O4/c1-13(24)16-10-14(23(18(21)26)20(5,6)7)8-9-17(16)27-12-15(25)11-22-19(2,3)4/h8-10,15,22,25H,11-12,21H2,1-7H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,15,16,17,12,13,14,23,25,20,10,19,26,18,11,22,21,24,9,8,7,6,5,4,2,3,1/E:(2,3,4)(5,6,7)/CRV:8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,24.1,26.1/rA:60OOO1O1NNNCCCCCCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s6;s6;s2s10;s8;s8;s8;s9;s9;s9;s5;s1s11;s18;s1;s20s21;s18;s3s5s7;s21s23;s4s22;s26;s6;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s20;s23;s25;s2;s7;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3049038 0.0991303 0.0906732</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="233">-0.09424 -0.05338 -0.01931 0.01911 0.04191 0.05433 0.05689 0.06606 0.07893 0.08230 0.08781 0.09210 0.09763 0.10351 0.10530 0.10940 0.11062 0.11402 0.11547 0.11887 0.12530 0.12697 0.12807 0.13053 0.13503 0.13654 0.14283 0.14456 0.14822 0.15370 0.15689 0.16513 0.16656 0.17108 0.17335 0.17609 0.17631 0.17786 0.18222 0.18482 0.19111 0.19394 0.19777 0.19969 0.20377 0.20636 0.21049 0.21402 0.21851 0.22059 0.22784 0.22987 0.23483 0.23904 0.24329 0.24758 0.25202 0.25994 0.26362 0.26515 0.27221 0.27579 0.28043 0.28626 0.28686 0.29449 0.29530 0.30032 0.30488 0.30953 0.31930 0.32420 0.32543 0.33535 0.33731 0.33984 0.34019 0.34714 0.35314 0.35693 0.36517 0.36636 0.37499 0.37680 0.38192 0.38731 0.38781 0.39431 0.40467 0.40690 0.40835 0.40881 0.41700 0.42721 0.42750 0.43629 0.44439 0.45010 0.45862 0.46441 0.46725 0.47433 0.47753 0.48050 0.48606 0.49536 0.50642 0.51133 0.51213 0.53522 0.54036 0.54323 0.55141 0.55949 0.56804 0.57530 0.58144 0.59071 0.60120 0.61431 0.62343 0.63020 0.64206 0.64859 0.65354 0.66478 0.66540 0.69020 0.69428 0.71720 0.74633 0.74898 0.76470 0.77955 0.78772 0.79149 0.79843 0.82626 0.83175 0.83419 0.83675 0.84887 0.85203 0.88646 0.89493 0.90771 0.91001 0.92362 0.93213 0.94307 0.95045 0.95238 0.96027 0.96832 0.97970 0.98700 0.99734 1.01148 1.01608 1.01833 1.04322 1.04823 1.05656 1.06219 1.06371 1.07002 1.07967 1.08461 1.09393 1.10047 1.10874 1.11257 1.12791 1.13644 1.13802 1.14717 1.15241 1.15461 1.16449 1.17436 1.18400 1.19249 1.20126 1.21398 1.22804 1.24255 1.25977 1.27659 1.28227 1.30445 1.31109 1.31457 1.32540 1.33300 1.36120 1.36436 1.38127 1.39983 1.41912 1.51617 1.58462 1.60422 1.69876 1.73993 1.75111 1.84506 22.29813 22.42563 22.48453 22.51793 22.52890 22.53764 22.58082 22.59577 22.61422 22.62421 22.64141 22.65436 22.65930 22.66314 22.66723 22.66964 22.67694 22.70579 22.72869 22.81350 31.48603 31.54063 31.61125 41.52594 41.55303 41.58185 41.59109</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
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                                 id="a8"
                                 x3="-4.81688"
                                 y3="1.242503"
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                           </atom>
                           <atom elementType="C"
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                                 id="a31"
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                                 y3="-1.735614"
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                           </atom>
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                           </atom>
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                                 x3="-3.214248"
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                           </atom>
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.313026"
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                                 z3="-0.788441">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.236304"
                                 y3="1.624933"
                                 z3="-1.924532">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.539676"
                                 y3="0.736751"
                                 z3="-1.0643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.118438"
                                 y3="2.106294"
                                 z3="1.734885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.885217"
                                 y3="0.981477"
                                 z3="2.38442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.321316"
                                 y3="0.336591"
                                 z3="1.516061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.079365"
                                 y3="2.143397"
                                 z3="-2.331783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.485167"
                                 y3="2.877484"
                                 z3="-2.697439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.650028"
                                 y3="3.729525"
                                 z3="-1.629968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.000424"
                                 y3="2.444667"
                                 z3="0.766894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.673263"
                                 y3="2.999373"
                                 z3="-0.901549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.824157"
                                 y3="3.898497"
                                 z3="0.144403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.304177"
                                 y3="1.315942"
                                 z3="1.298381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.572008"
                                 y3="1.272248"
                                 z3="0.034621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.090421"
                                 y3="2.831842"
                                 z3="0.771147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.648187"
                                 y3="0.333591"
                                 z3="-2.070507">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.760527"
                                 y3="-1.268929"
                                 z3="-2.090523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.4002"
                                 y3="-0.568754"
                                 z3="1.951117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-2.595815"
                                 y3="0.242999"
                                 z3="-2.282216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-0.089878"
                                 y3="0.222959"
                                 z3="-2.419703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="2.610221"
                                 y3="-1.967729"
                                 z3="0.722291">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-3.081202"
                                 y3="-2.443539"
                                 z3="-0.5194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-4.628151"
                                 y3="-3.289085"
                                 z3="-0.529717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-1.140273"
                                 y3="-1.485821"
                                 z3="3.686963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-0.804043"
                                 y3="0.267154"
                                 z3="3.659473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="0.41919"
                                 y3="-0.886238"
                                 z3="4.316346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a55" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a56" order="S"/>
                           <bond atomRefs2="a7 a57" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a17 a48" order="S"/>
                           <bond atomRefs2="a17 a49" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a51" order="S"/>
                           <bond atomRefs2="a19 a50" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a52" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a58" order="S"/>
                           <bond atomRefs2="a27 a59" order="S"/>
                           <bond atomRefs2="a27 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 33 N 3 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.23169999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H33N3O4/c1-13(24)16-10-14(23(18(21)26)20(5,6)7)8-9-17(16)27-12-15(25)11-22-19(2,3)4/h8-10,15,22,25H,11-12,21H2,1-7H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,15,16,17,12,13,14,23,25,20,10,19,26,18,11,22,21,24,9,8,7,6,5,4,2,3,1/E:(2,3,4)(5,6,7)/CRV:8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,24.1,26.1/rA:60OOO1O1NNNCCCCCCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s6;s6;s2s10;s8;s8;s8;s9;s9;s9;s5;s1s11;s18;s1;s20s21;s18;s3s5s7;s21s23;s4s22;s26;s6;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s20;s23;s25;s2;s7;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3626868 0.0742975 0.0709710</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= 319 320 320 320 320 MxSgAt= 60 MxSgA2= 60.</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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= 26106 NPrTT= 130971 LenC2= 20536 LenP2D= 60994.</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= 336 RedAO= T EigKep= 4.06D-04 NBF= 336</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336</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= 317 317 318 318 318 MxSgAt= 60 MxSgA2= 60.</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">-1244.72910794528</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.65616766102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.072940284263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.14376668963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.487599028610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.91801096451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.225755725120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.36461605871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.446605094201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.42387206490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059256006195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.42832148748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004449422574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.42989423982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001572752340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.43003842216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000144182340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.43007339926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034977103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.43007757505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004175787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.43029284335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000215268306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.43031204565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019202294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.43031063957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001406082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.43031224018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001600616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.43031229967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.43031230122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.43031230139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.43031230139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.43031230142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-1245.43031230</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.241041609581e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.297404024184e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.114811172019e+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=      361390 IEndB=      361390 NGot=   402653184 MDV=   402421667</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402421667 LenY=   402308330</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">7.44992649e-01 1.17566625e+00 -6.23899788e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="60">8 8 8 8 7 7 7 6 6 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 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006016082 0.001155443 0.026204702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022675985 -0.019543595 -0.008136709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045858858 0.020892122 -0.000647630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023181753 -0.022274545 0.004426671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044805024 -0.016144107 0.005603987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016466901 -0.006618669 0.000964933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019264162 -0.012771937 -0.001363099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007467096 -0.000530099 -0.000726296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000401463 0.007637104 0.003609871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000964482 -0.017870449 -0.010847101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011302045 0.006126695 0.006069544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002006636 0.011314893 -0.001374537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004348866 0.008634942 -0.010758131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002169265 0.008675860 0.008654559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002576192 0.002954287 0.000153114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003982222 0.008889212 0.010840738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011240736 0.013966203 0.009943159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001343291 -0.005177844 0.003405725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014330003 0.002364599 -0.030264367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004039131 0.000986612 -0.001394538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005468720 -0.008460938 -0.017324859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002260802 0.003647142 0.016028899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006295088 -0.005275554 -0.009686658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040712993 -0.002282805 0.002322574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012695529 0.002032149 -0.015653818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003388407 0.007855796 0.018976636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001529788 0.005759116 -0.008941125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003355076 0.003383482 -0.010440228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011042452 -0.003423756 0.002547610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006174815 0.003489066 0.003237626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002145062 -0.002652450 -0.006668783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004892615 0.004392311 -0.000042689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002924121 -0.004336758 -0.003359486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003550833 -0.003490758 0.003792440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001359448 0.007501553 -0.000839550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004103878 -0.002341655 -0.004946377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002436134 -0.005276847 0.005058639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001440770 0.007254889 -0.001222382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004812644 -0.001126547 0.004993874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003278996 -0.006120775 -0.003213721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003513935 0.000832495 -0.006500666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005337995 -0.002445019 -0.000963472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002341171 0.004044056 0.003746801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002467456 -0.005144846 0.000766843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004689530 -0.002300042 -0.003635464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001181522 0.006037152 0.002607032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000661673 -0.005376303 0.001580671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002371552 -0.000412976 -0.006509966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002392907 0.005678557 0.003106224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004309440 0.006314217 0.000383936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001861278 -0.005206112 -0.007154301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001272935 0.001601916 0.003674973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005160903 0.001017129 -0.002678459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005526743 -0.001729165 -0.002417325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009983746 -0.004827039 0.014904784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005946974 0.000834399 -0.000612251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006601599 0.005748449 -0.000529534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005912110 -0.000440114 0.006609164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006203962 0.006379438 0.000603667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003210556 -0.003799583 0.004034128</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045858858</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009746443</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">-1245.47237789835</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.47239399508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016096727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.47239386670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000128375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.47239405153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000184832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.47239406471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.47239406947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.47239406977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.47239406978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-1245.47239407</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.239271994281e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.075683196019e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.005174593677e+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=      361390 IEndB=      361390 NGot=   402653184 MDV=   402421667</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402421667 LenY=   402308330</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="336">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="336">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="336">-18.803453 -18.770453 -18.727806 -18.716182 -14.025569 -14.009432 -13.975999 -10.018714 -10.010307 -9.996058 -9.962381 -9.954666 -9.954030 -9.944435 -9.941872 -9.937678 -9.937589 -9.937232 -9.932373 -9.910681 -9.908005 -9.890339 -9.882689 -9.878924 -9.877868 -9.875242 -9.874372 -0.988029 -0.961908 -0.946715 -0.901105 -0.862087 -0.819654 -0.812676 -0.797087 -0.729909 -0.723527 -0.715268 -0.696698 -0.680598 -0.663817 -0.623022 -0.619070 -0.613519 -0.613277 -0.606929 -0.597433 -0.572044 -0.559022 -0.534879 -0.528064 -0.504284 -0.494022 -0.485879 -0.476709 -0.463245 -0.459665 -0.438954 -0.431881 -0.427135 -0.422363 -0.420202 -0.414555 -0.409615 -0.408002 -0.401219 -0.392359 -0.389380 -0.380479 -0.377683 -0.374718 -0.371388 -0.367450 -0.362130 -0.355636 -0.349692 -0.345516 -0.342959 -0.339899 -0.335739 -0.330585 -0.330249 -0.324427 -0.321814 -0.318423 -0.315255 -0.313865 -0.308772 -0.302467 -0.295636 -0.289609 -0.288738 -0.283425 -0.280996 -0.258506 -0.253017 -0.224631 -0.216725 -0.212827 -0.201898 -0.199778 -0.197784 -0.167070 -0.109771 -0.062038 -0.033091 0.012560 0.031382 0.057117 0.060970 0.064113 0.073187 0.082953 0.086476 0.092414 0.096352 0.099022 0.105194 0.110829 0.112415 0.113444 0.116290 0.117555 0.120482 0.122250 0.122840 0.125121 0.128745 0.131528 0.135791 0.140023 0.150488 0.153804 0.156781 0.160384 0.161891 0.164577 0.167201 0.169937 0.171356 0.174270 0.180056 0.182187 0.183097 0.189058 0.192229 0.194037 0.197640 0.204588 0.206052 0.209714 0.210971 0.212798 0.218931 0.226049 0.231989 0.235134 0.237578 0.242559 0.247761 0.252089 0.254378 0.255521 0.261325 0.266638 0.273544 0.277516 0.283061 0.285273 0.290822 0.292960 0.294020 0.296832 0.299777 0.300856 0.311444 0.318121 0.319571 0.320444 0.330863 0.332268 0.340031 0.347514 0.351176 0.352854 0.364841 0.368121 0.371428 0.375278 0.377639 0.382555 0.384678 0.388079 0.393064 0.395908 0.408067 0.411937 0.417059 0.424118 0.430232 0.432755 0.437283 0.440431 0.447208 0.452651 0.456890 0.462326 0.468910 0.476074 0.483125 0.485718 0.497535 0.499775 0.516239 0.521015 0.527584 0.532347 0.542781 0.559834 0.565389 0.572294 0.581424 0.593828 0.602308 0.621266 0.623233 0.630610 0.647823 0.658148 0.662435 0.677154 0.700302 0.722748 0.732252 0.753353 0.772929 0.774862 0.777350 0.796465 0.801637 0.813655 0.820604 0.831718 0.837781 0.853426 0.870005 0.875329 0.892115 0.906487 0.915347 0.920869 0.924925 0.937286 0.940905 0.943807 0.957271 0.962023 0.971352 0.976240 0.980276 1.004791 1.011930 1.026324 1.032246 1.035551 1.044511 1.050556 1.063359 1.073540 1.074645 1.080724 1.088995 1.094950 1.100773 1.116131 1.118211 1.121909 1.130592 1.138710 1.146705 1.160334 1.162936 1.168395 1.176331 1.191750 1.213701 1.216425 1.222258 1.231920 1.256176 1.263875 1.269408 1.292508 1.294606 1.304085 1.305974 1.339509 1.344182 1.354520 1.383868 1.385225 1.434731 1.498552 1.552162 1.575001 1.669349 1.737587 1.747697 1.823625 22.279731 22.412507 22.475751 22.495376 22.519703 22.527021 22.565659 22.576589 22.608512 22.610156 22.637735 22.644980 22.647305 22.650550 22.651578 22.657101 22.660184 22.682498 22.702168 22.775943 31.482675 31.529371 31.583095 41.522662 41.557482 41.579750 41.585803</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="336">29.115490 29.116835 29.118085 29.117722 22.045947 22.045797 22.048992 15.960268 15.957086 15.955632 15.955214 15.962864 15.957757 15.959046 15.953203 15.962698 15.953954 15.952856 15.953844 15.954488 15.957638 15.955341 15.956126 15.956442 15.956267 15.955837 15.955836 2.496916 2.649205 2.307433 2.496949 2.036565 1.707202 2.024004 1.632223 1.590514 1.573520 1.528278 1.661183 1.564606 1.727798 1.408424 1.363018 1.336283 1.334137 1.560773 1.553655 1.672037 1.553701 1.451130 1.618575 1.514946 1.445060 1.524732 1.637570 1.443393 1.475105 1.317925 1.398362 1.197340 1.219655 1.303662 1.234991 1.319310 1.157119 1.466879 1.106280 1.027717 1.170054 1.292412 1.417321 1.150036 1.327903 1.308899 1.557079 1.310653 1.590164 1.415187 1.323526 1.364569 1.113691 1.157246 1.624249 1.586880 1.122128 1.078847 1.325303 1.312645 1.701996 1.247647 1.318176 1.262994 1.756365 1.478158 1.297234 2.089174 2.003089 1.923166 2.277370 2.049111 2.265678 2.300110 1.737496 1.801101 1.620095 1.743518 2.278227 2.028053 1.409249 1.185354 1.519741 1.775793 1.266564 1.294751 1.108004 1.448927 1.529144 1.283186 1.119145 1.501449 1.215660 1.189030 1.179025 1.229814 1.165214 1.210597 1.392964 1.152822 1.297381 1.399586 1.415158 1.301761 1.255877 1.218230 1.162863 0.970840 1.086790 1.053057 1.308272 0.980100 1.051370 1.155532 1.523925 1.559005 1.553771 1.352979 1.416488 1.360976 1.326654 1.607680 1.356902 1.524912 1.382223 1.801736 1.740717 1.468684 1.764848 1.465280 1.585427 1.467740 1.537007 1.726008 1.553864 1.640588 1.899726 1.525058 1.336964 1.479855 1.337600 1.608085 1.579051 1.302570 1.360612 1.743122 1.559409 1.495224 1.461987 1.602646 1.749503 1.729562 1.623954 1.915215 1.761805 1.859293 1.846345 2.091043 2.188003 2.220231 2.214844 2.136429 1.149603 1.049816 2.082158 2.011965 2.061404 2.363081 2.521830 2.522687 2.453043 2.292532 2.067557 2.425034 2.033515 2.461743 2.156524 1.913014 2.317207 2.247862 2.359445 2.142236 2.330456 1.946252 2.688739 2.089596 2.324186 2.010048 2.281123 1.848005 1.867130 2.274950 2.108774 2.168756 2.120184 3.075154 2.065875 2.118068 2.326134 2.151396 2.195077 2.415473 2.152816 2.163123 2.304066 2.296876 2.204236 2.537875 2.540415 2.719256 2.586612 2.518640 2.618255 2.459561 2.581327 2.649233 2.735821 2.789082 2.924941 2.850477 2.912891 2.967075 2.925891 2.877373 2.908300 2.985089 2.995291 3.135495 2.999387 3.020380 2.997977 2.976102 2.733724 2.929279 2.950558 2.914866 3.001967 2.879699 2.807192 2.784386 2.768452 2.855847 2.859728 2.699866 2.717747 2.814015 2.662651 2.804041 2.679814 2.766416 2.633313 2.904834 2.686279 2.719393 2.793362 2.856368 2.647874 2.766784 2.774270 2.758479 2.683596 2.744037 2.743079 2.809717 2.708840 2.727830 2.997199 2.877259 2.895234 2.924123 3.055529 3.230833 3.114559 3.201976 3.113870 3.791892 4.372280 5.002606 5.173181 5.064016 5.400953 57.409459 57.395120 57.412248 57.410241 57.412519 57.415187 57.409602 57.404925 57.391276 57.392602 57.397280 57.396444 57.396508 57.381650 57.385681 57.376126 57.386017 57.396111 57.399095 57.386974 80.073900 80.071955 80.071563 105.845120 105.844612 105.842654 105.844006</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.239271994281D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT19455.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-22T19:44:37.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="336">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                        y3="-1.43719317"
                        z3="2.10372797"/>
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                        z3="-0.05689464"/>
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                        z3="-1.1757073"/>
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                        z3="-0.42936955"/>
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                        y3="1.24250275"
                        z3="0.20058394"/>
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                        id="a9"
                        x3="5.62619605"
                        y3="2.03240462"
                        z3="-0.67984812"/>
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                        x3="4.53429379"
                        y3="-0.23584665"
                        z3="-0.19068759"/>
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                        x3="3.594994"
                        y3="-1.24968143"
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                        x3="-3.77995018"
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                        z3="-0.97175674"/>
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                        x3="6.24677164"
                        y3="2.73987958"
                        z3="-1.90933193"/>
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                        x3="4.4591085"
                        y3="2.89273777"
                        z3="-0.13294227"/>
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                        y3="1.85238802"
                        z3="0.42257277"/>
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                        y3="-0.13072977"
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                        id="a58"
                        x3="-1.1402732"
                        y3="-1.48582089"
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                        id="a59"
                        x3="-0.80404263"
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                        z3="3.65947284"/>
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                        id="a60"
                        x3="0.41919043"
                        y3="-0.886238"
                        z3="4.31634594"/>
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               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a55" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a56" order="S"/>
                  <bond atomRefs2="a7 a57" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a17 a49" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a58" order="S"/>
                  <bond atomRefs2="a27 a59" order="S"/>
                  <bond atomRefs2="a27 a60" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">346.23169999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H33N3O4/c1-13(24)16-10-14(23(18(21)26)20(5,6)7)8-9-17(16)27-12-15(25)11-22-19(2,3)4/h8-10,15,22,25H,11-12,21H2,1-7H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,15,16,17,12,13,14,23,25,20,10,19,26,18,11,22,21,24,9,8,7,6,5,4,2,3,1/E:(2,3,4)(5,6,7)/CRV:8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,24.1,26.1/rA:60OOO1O1NNNCCCCCCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s6;s6;s2s10;s8;s8;s8;s9;s9;s9;s5;s1s11;s18;s1;s20s21;s18;s3s5s7;s21s23;s4s22;s26;s6;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s20;s23;s25;s2;s7;s7;s27;s27;s27;/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-KIMIK2062</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000148807</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-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">174</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H33N3O4)]</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>
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                        id="a1"
                        x3="1.56348"
                        y3="-0.13799"
                        z3="-0.29806"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.20744"
                        y3="-2.33181"
                        z3="0.00011"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.10561"
                        y3="-1.32852"
                        z3="-0.10308"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.45759"
                        y3="-1.43719"
                        z3="2.10373"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.09562"
                        y3="-0.08084"
                        z3="-0.0569"/>
                  <atom elementType="N"
                        id="a6"
                        x3="5.08841"
                        y3="0.72144"
                        z3="-1.17571"/>
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                        id="a7"
                        x3="-4.09404"
                        y3="-2.42964"
                        z3="-0.42937"/>
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                        x3="-4.81688"
                        y3="1.2425"
                        z3="0.20058"/>
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                        id="a9"
                        x3="5.6262"
                        y3="2.0324"
                        z3="-0.67985"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.53429"
                        y3="-0.23585"
                        z3="-0.19069"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.59499"
                        y3="-1.24968"
                        z3="-0.89395"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.77995"
                        y3="2.38924"
                        z3="0.28673"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.79107"
                        y3="1.53839"
                        z3="-0.97176"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.5861"
                        y3="1.15568"
                        z3="1.54659"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.24677"
                        y3="2.73988"
                        z3="-1.90933"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.45911"
                        y3="2.89274"
                        z3="-0.13294"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.71285"
                        y3="1.85239"
                        z3="0.42257"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.65431"
                        y3="-0.13073"
                        z3="-0.14301"/>
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                        id="a19"
                        x3="2.35465"
                        y3="-0.55788"
                        z3="-1.4875"/>
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                        id="a20"
                        x3="-1.87573"
                        y3="-0.39031"
                        z3="1.00709"/>
                  <atom elementType="C"
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                        x3="0.18639"
                        y3="-0.20992"
                        z3="-0.30201"/>
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                        id="a22"
                        x3="-0.4578"
                        y3="-0.46619"
                        z3="0.95643"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.99464"
                        y3="0.05804"
                        z3="-1.38546"/>
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                        id="a24"
                        x3="-4.83747"
                        y3="-1.27231"
                        z3="-0.18969"/>
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                        id="a25"
                        x3="-0.58976"
                        y3="0.02977"
                        z3="-1.4655"/>
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                        id="a26"
                        x3="0.31036"
                        y3="-0.89773"
                        z3="2.17134"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-0.34515"
                        y3="-0.7297"
                        z3="3.54025"/>
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                        x3="5.7908"
                        y3="0.26141"
                        z3="-1.77444"/>
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                        y3="-0.82645"
                        z3="0.3574"/>
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                        id="a30"
                        x3="3.94647"
                        y3="0.31701"
                        z3="0.56277"/>
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                        id="a31"
                        x3="4.14434"
                        y3="-1.73561"
                        z3="-1.72443"/>
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                        id="a32"
                        x3="-4.32719"
                        y3="3.32865"
                        z3="0.47875"/>
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                        id="a33"
                        x3="-3.21425"
                        y3="2.51167"
                        z3="-0.65347"/>
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                        id="a34"
                        x3="-3.05839"
                        y3="2.24155"
                        z3="1.10944"/>
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                        id="a35"
                        x3="-6.31303"
                        y3="2.49575"
                        z3="-0.78844"/>
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                        id="a36"
                        x3="-5.2363"
                        y3="1.62493"
                        z3="-1.92453"/>
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                        id="a37"
                        x3="-6.53968"
                        y3="0.73675"
                        z3="-1.0643"/>
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                        x3="-6.11844"
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                        z3="1.73489"/>
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                        id="a39"
                        x3="-4.88522"
                        y3="0.98148"
                        z3="2.38442"/>
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                        id="a40"
                        x3="-6.32132"
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                        z3="1.51606"/>
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                        id="a41"
                        x3="7.07937"
                        y3="2.1434"
                        z3="-2.33178"/>
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                        id="a42"
                        x3="5.48517"
                        y3="2.87748"
                        z3="-2.69744"/>
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                        id="a43"
                        x3="6.65003"
                        y3="3.72953"
                        z3="-1.62997"/>
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                        id="a44"
                        x3="4.00042"
                        y3="2.44467"
                        z3="0.76689"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.67326"
                        y3="2.99937"
                        z3="-0.90155"/>
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                        id="a46"
                        x3="4.82416"
                        y3="3.8985"
                        z3="0.1444"/>
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                        id="a47"
                        x3="6.30418"
                        y3="1.31594"
                        z3="1.29838"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.57201"
                        y3="1.27225"
                        z3="0.03462"/>
                  <atom elementType="H"
                        id="a49"
                        x3="7.09042"
                        y3="2.83184"
                        z3="0.77115"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.64819"
                        y3="0.33359"
                        z3="-2.07051"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.76053"
                        y3="-1.26893"
                        z3="-2.09052"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.4002"
                        y3="-0.56875"
                        z3="1.95112"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-2.59581"
                        y3="0.2430"
                        z3="-2.28222"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-0.08988"
                        y3="0.22296"
                        z3="-2.4197"/>
                  <atom elementType="H"
                        id="a55"
                        x3="2.61022"
                        y3="-1.96773"
                        z3="0.72229"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-3.0812"
                        y3="-2.44354"
                        z3="-0.5194"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-4.62815"
                        y3="-3.28909"
                        z3="-0.52972"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-1.14027"
                        y3="-1.48582"
                        z3="3.68696"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-0.80404"
                        y3="0.26715"
                        z3="3.65947"/>
                  <atom elementType="H"
                        id="a60"
                        x3="0.41919"
                        y3="-0.88624"
                        z3="4.31635"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a55" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a56" order="S"/>
                  <bond atomRefs2="a7 a57" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a17 a49" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a58" order="S"/>
                  <bond atomRefs2="a27 a59" order="S"/>
                  <bond atomRefs2="a27 a60" order="S"/>
               </bondArray>
               <formula concise="C 20 H 33 N 3 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">346.23169999999976</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/C20H33N3O4/c1-13(24)16-10-14(23(18(21)26)20(5,6)7)8-9-17(16)27-12-15(25)11-22-19(2,3)4/h8-10,15,22,25H,11-12,21H2,1-7H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,15,16,17,12,13,14,23,25,20,10,19,26,18,11,22,21,24,9,8,7,6,5,4,2,3,1/E:(2,3,4)(5,6,7)/CRV:8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,24.1,26.1/rA:60OOO1O1NNNCCCCCCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s6;s6;s2s10;s8;s8;s8;s9;s9;s9;s5;s1s11;s18;s1;s20s21;s18;s3s5s7;s21s23;s4s22;s26;s6;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s20;s23;s25;s2;s7;s7;s27;s27;s27;/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-27615.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=000148807-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=3GB</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">000148807</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">16 16 16 16 14 14 14 12 12 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 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 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="60">0 0 0 0 2 2 2 0 0 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 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">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 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">0.000248 0.000072 0.092184 0.022343</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">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.029281e-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">2585.7642077929</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">336</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">780</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">336</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">103</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">103</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">C20H33N3O4</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="1.518781"
                                 y3="-0.304116"
                                 z3="-0.383678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.915621"
                                 y3="-2.590236"
                                 z3="-1.036999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.225182"
                                 y3="-0.548232"
                                 z3="-0.875362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.121217"
                                 y3="-2.486823"
                                 z3="1.211765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.110655"
                                 y3="0.311536"
                                 z3="-0.252097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.162911"
                                 y3="0.426255"
                                 z3="-0.731416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.31343"
                                 y3="-1.631214"
                                 z3="-1.608638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.714873"
                                 y3="1.470686"
                                 z3="0.541018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.791074"
                                 y3="1.323237"
                                 z3="0.295496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.45128"
                                 y3="-0.788597"
                                 z3="-0.271605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.467844"
                                 y3="-1.283052"
                                 z3="-1.363893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.579042"
                                 y3="2.337794"
                                 z3="1.137391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.572445"
                                 y3="2.354394"
                                 z3="-0.404824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.579665"
                                 y3="0.905328"
                                 z3="1.700102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.561042"
                                 y3="2.411671"
                                 z3="-0.49173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.678984"
                                 y3="1.996158"
                                 z3="1.139182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.776449"
                                 y3="0.560027"
                                 z3="1.230959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.678655"
                                 y3="0.133716"
                                 z3="-0.323203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.34498"
                                 y3="-0.262239"
                                 z3="-1.621683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.010208"
                                 y3="-0.684839"
                                 z3="0.614585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.144817"
                                 y3="-0.204227"
                                 z3="-0.44537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.606408"
                                 y3="-0.898395"
                                 z3="0.563642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.91977"
                                 y3="0.758764"
                                 z3="-1.346869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.954692"
                                 y3="-0.610412"
                                 z3="-0.904157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.522245"
                                 y3="0.601989"
                                 z3="-1.403813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.030396"
                                 y3="-1.897509"
                                 z3="1.484805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.698124"
                                 y3="-2.257991"
                                 z3="2.777539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.856401"
                                 y3="0.188821"
                                 z3="-1.456778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.117221"
                                 y3="-1.643393"
                                 z3="-0.019972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.86998"
                                 y3="-0.548081"
                                 z3="0.635659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.022799"
                                 y3="-1.426016"
                                 z3="-2.312151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.043576"
                                 y3="3.160839"
                                 z3="1.708037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.940738"
                                 y3="2.784653"
                                 z3="0.355174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.933723"
                                 y3="1.766837"
                                 z3="1.827959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.009522"
                                 y3="3.194264"
                                 z3="0.166286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.947643"
                                 y3="2.775826"
                                 z3="-1.214179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.387792"
                                 y3="1.764922"
                                 z3="-0.851286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.028055"
                                 y3="1.738245"
                                 z3="2.272558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.958512"
                                 y3="0.306578"
                                 z3="2.392351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.387695"
                                 y3="0.272007"
                                 z3="1.302147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.358313"
                                 y3="1.960953"
                                 z3="-1.115173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.8726"
                                 y3="2.96346"
                                 z3="-1.15631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.039079"
                                 y3="3.12993"
                                 z3="0.197937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.117821"
                                 y3="1.262494"
                                 z3="1.745563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.962102"
                                 y3="2.514706"
                                 z3="0.478222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.120805"
                                 y3="2.734221"
                                 z3="1.833293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.257943"
                                 y3="-0.248329"
                                 z3="1.778258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.599325"
                                 y3="0.105976"
                                 z3="0.646201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.223231"
                                 y3="1.242452"
                                 z3="1.978006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.7638"
                                 y3="0.751694"
                                 z3="-1.753258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.726991"
                                 y3="-0.569473"
                                 z3="-2.485347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.613327"
                                 y3="-1.188356"
                                 z3="1.376696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-2.436827"
                                 y3="1.380698"
                                 z3="-2.085547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="0.0586"
                                 y3="1.125987"
                                 z3="-2.169159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="2.308654"
                                 y3="-2.504164"
                                 z3="-0.24016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-3.30304"
                                 y3="-1.724546"
                                 z3="-1.67598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-4.920952"
                                 y3="-2.294405"
                                 z3="-2.083077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-1.57166"
                                 y3="-2.904042"
                                 z3="2.565368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-1.064319"
                                 y3="-1.362669"
                                 z3="3.309345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-0.007995"
                                 y3="-2.82189"
                                 z3="3.423126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a55" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a56" order="S"/>
                           <bond atomRefs2="a7 a57" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a17 a48" order="S"/>
                           <bond atomRefs2="a17 a49" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a51" order="S"/>
                           <bond atomRefs2="a19 a50" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a52" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a58" order="S"/>
                           <bond atomRefs2="a27 a59" order="S"/>
                           <bond atomRefs2="a27 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 33 N 3 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.23169999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H33N3O4/c1-13(24)16-10-14(23(18(21)26)20(5,6)7)8-9-17(16)27-12-15(25)11-22-19(2,3)4/h8-10,15,22,25H,11-12,21H2,1-7H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,15,16,17,12,13,14,23,25,20,10,19,26,18,11,22,21,24,9,8,7,6,5,4,2,3,1/E:(2,3,4)(5,6,7)/CRV:8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,24.1,26.1/rA:60OOO1O1NNNCCCCCCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s6;s6;s2s10;s8;s8;s8;s9;s9;s9;s5;s1s11;s18;s1;s20s21;s18;s3s5s7;s21s23;s4s22;s26;s6;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s20;s23;s25;s2;s7;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3626868 0.0742975 0.0709710</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= 26106 NPrTT= 130971 LenC2= 20536 LenP2D= 60994.</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= 336 RedAO= T EigKep= 4.06D-04 NBF= 336</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336</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= 317 318 318 318 318 MxSgAt= 60 MxSgA2= 60.</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">-1244.79965427062</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.91767100759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.118016736967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.86245901830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.055211989284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.88008322109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.982375797209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.88012917180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045950707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.79117220728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.088956964518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.79673067932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005558472040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.12128290756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">20.675447771765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.78516514801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-22.663882240452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.04261347945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.257448331445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.20071289427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.158099414814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.42277427212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.222061377851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.46032471518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037550443057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.47033909671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010014381537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.47228230953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001943212821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.47237658573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094276194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.47239171793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015132206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.47239427098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002553042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.47239551571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001244734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.47239587409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000358376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.47239604395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000169860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.47239606884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.47239607399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.47239607434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.47239607498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000634</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">-1245.47239607</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.239272069086e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.075683065030e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.005174392076e+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=      361954 IEndB=      361954 NGot=   402653184 MDV=   402421103</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402421103 LenY=   402307766</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=    60.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     61 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=1111111111</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= 402652244 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= 72.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</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= 890000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001</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= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">FMM levels: 10 Number of levels for PrismC: 9</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 0 Test12= 2.40D-14 1.00D-09 XBig12= 5.24D+02 9.30D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 1 Test12= 2.40D-14 1.00D-09 XBig12= 2.09D+02 2.10D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 2.40D-14 1.00D-09 XBig12= 3.26D-01 3.75D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 2.40D-14 1.00D-09 XBig12= 1.26D-04 6.38D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 4 Test12= 2.40D-14 1.00D-09 XBig12= 1.18D-08 1.48D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 2.40D-14 1.00D-09 XBig12= 1.41D-12 1.43D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.40D-14 1.00D-09 XBig12= 1.86D-15 2.44D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 839 with 183 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 264.55 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">347.221 -14.358 225.086 -6.092 -11.973 221.334</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">554.742 -39.891 388.797 -11.469 -47.150 393.328</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">PT10115.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-22T20:27:02.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="103">-18.80347 -18.77046 -18.72781 -18.71618 -14.02555 -14.00944 -13.97602 -10.01870 -10.01031 -9.99607 -9.96238 -9.95466 -9.95402 -9.94443 -9.94187 -9.93768 -9.93759 -9.93723 -9.93237 -9.91068 -9.90801 -9.89033 -9.88269 -9.87892 -9.87786 -9.87524 -9.87437 -0.98804 -0.96191 -0.94671 -0.90111 -0.86208 -0.81966 -0.81268 -0.79708 -0.72991 -0.72353 -0.71527 -0.69670 -0.68060 -0.66382 -0.62302 -0.61907 -0.61352 -0.61328 -0.60693 -0.59743 -0.57204 -0.55902 -0.53488 -0.52806 -0.50429 -0.49402 -0.48588 -0.47671 -0.46325 -0.45966 -0.43895 -0.43189 -0.42714 -0.42236 -0.42021 -0.41456 -0.40962 -0.40800 -0.40122 -0.39235 -0.38937 -0.38048 -0.37768 -0.37472 -0.37139 -0.36745 -0.36213 -0.35564 -0.34969 -0.34552 -0.34296 -0.33990 -0.33574 -0.33058 -0.33025 -0.32443 -0.32181 -0.31842 -0.31525 -0.31387 -0.30877 -0.30247 -0.29564 -0.28961 -0.28874 -0.28344 -0.28100 -0.25851 -0.25302 -0.22464 -0.21673 -0.21284 -0.20189 -0.19978 -0.19778 -0.16708</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="233">-0.10977 -0.06204 -0.03309 0.01257 0.03137 0.05712 0.06096 0.06411 0.07319 0.08295 0.08648 0.09242 0.09635 0.09902 0.10519 0.11083 0.11242 0.11345 0.11629 0.11755 0.12048 0.12225 0.12285 0.12512 0.12875 0.13153 0.13580 0.14003 0.15048 0.15381 0.15678 0.16039 0.16188 0.16458 0.16720 0.16994 0.17136 0.17428 0.18004 0.18218 0.18310 0.18906 0.19223 0.19403 0.19763 0.20458 0.20605 0.20971 0.21096 0.21280 0.21891 0.22605 0.23199 0.23514 0.23757 0.24255 0.24777 0.25206 0.25439 0.25553 0.26136 0.26662 0.27351 0.27750 0.28306 0.28527 0.29081 0.29297 0.29401 0.29683 0.29975 0.30086 0.31145 0.31813 0.31955 0.32046 0.33084 0.33225 0.34005 0.34750 0.35116 0.35285 0.36485 0.36811 0.37143 0.37529 0.37763 0.38256 0.38468 0.38807 0.39303 0.39593 0.40807 0.41195 0.41706 0.42412 0.43024 0.43274 0.43730 0.44037 0.44722 0.45267 0.45692 0.46233 0.46891 0.47609 0.48314 0.48572 0.49756 0.49979 0.51622 0.52101 0.52764 0.53233 0.54279 0.55985 0.56541 0.57234 0.58142 0.59385 0.60231 0.62126 0.62323 0.63060 0.64779 0.65814 0.66244 0.67715 0.70030 0.72273 0.73225 0.75327 0.77294 0.77487 0.77736 0.79646 0.80166 0.81363 0.82067 0.83172 0.83780 0.85342 0.86998 0.87534 0.89214 0.90648 0.91535 0.92087 0.92493 0.93730 0.94091 0.94379 0.95727 0.96201 0.97135 0.97624 0.98025 1.00480 1.01195 1.02632 1.03224 1.03556 1.04451 1.05055 1.06336 1.07355 1.07463 1.08072 1.08899 1.09494 1.10076 1.11612 1.11821 1.12190 1.13058 1.13870 1.14661 1.16032 1.16293 1.16837 1.17634 1.19175 1.21371 1.21640 1.22226 1.23192 1.25618 1.26387 1.26939 1.29251 1.29462 1.30409 1.30600 1.33951 1.34418 1.35451 1.38388 1.38522 1.43474 1.49854 1.55219 1.57504 1.66934 1.73760 1.74770 1.82354 22.27973 22.41252 22.47575 22.49538 22.51971 22.52703 22.56566 22.57659 22.60851 22.61016 22.63774 22.64498 22.64731 22.65055 22.65158 22.65710 22.66019 22.68250 22.70217 22.77594 31.48267 31.52935 31.58311 41.52265 41.55747 41.57973 41.58580</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="60">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O O O N N N C C 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 H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="60">-0.275326 -0.466794 -0.319857 -0.236213 -0.304042 -0.345120 -0.661748 0.272877 0.273621 -0.431304 -0.116343 -0.733713 -0.697064 -0.697615 -0.724525 -0.688122 -0.695789 0.312158 -0.314657 -0.443088 0.228917 0.217324 -0.340034 0.248479 -0.357019 0.139669 -0.780298 0.240157 0.233153 0.230355 0.204299 0.223985 0.232440 0.230110 0.200799 0.198130 0.281787 0.202104 0.196197 0.281109 0.202205 0.228804 0.209706 0.213912 0.222165 0.204675 0.229780 0.204976 0.209174 0.236583 0.227586 0.269629 0.260398 0.256155 0.381908 0.334666 0.336593 0.243340 0.242529 0.266216</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O O N N N C C 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="27">-0.275326 -0.084886 -0.319857 -0.236213 -0.304042 -0.104963 0.009511 0.272877 0.273621 0.032204 0.087956 -0.047177 -0.016348 -0.018204 -0.083809 -0.047370 -0.051860 0.312158 0.149511 -0.173458 0.228917 0.217324 -0.079636 0.248479 -0.100865 0.139669 -0.028213</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">8.90765017e-01 1.24093939e+00 1.67247532e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.47220707e+02 -1.43576043e+01 2.25086177e+02 -6.09201560e+00 -1.19729321e+01 2.21334119e+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">-21.6769 -8.9771 -0.0007 0.0006 0.0009 2.1104 7.5493 8.1645 14.2072</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
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                        <array dataType="xsd:integer" dictRef="cc:serial" size="60">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</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="60">8 8 8 8 7 7 7 6 6 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 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="60">15.99491 15.99491 15.99491 15.99491 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">379.24711</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99999 0.00201 -0.0029 -0.00202 0.99999 -0.00398 0.00289 0.00398 0.99999</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.01741 0.00357 0.00341</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.36269 0.07430 0.07097</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">1327362.0</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="172">18.50 32.69 39.10 56.30 95.85 110.67 118.08 137.89 151.65 166.18 185.30 195.62 202.47 224.53 254.30 265.82 282.30 307.48 313.58 329.52 339.68 348.37 366.71 386.68 394.95 403.21 430.88 446.59 476.04 482.85 497.87 526.38 534.99 543.36 559.33 567.41 575.57 603.40 613.32 627.68 629.61 670.38 676.22 716.96 721.55 745.68 766.30 780.46 824.33 876.59 884.53 926.92 950.46 966.35 1034.19 1041.88 1051.59 1067.92 1085.26 1145.04 1180.81 1197.71 1209.15 1270.26 1299.42 1309.88 1310.75 1316.18 1329.17 1329.68 1349.88 1355.13 1364.72 1371.13 1384.71 1402.24 1442.45 1452.61 1464.72 1470.36 1484.45 1487.20 1504.13 1526.13 1537.56 1538.86 1582.09 1600.68 1634.56 1695.03 1728.14 1738.94 1753.01 1766.61 1768.70 1781.89 1796.97 1802.91 1814.02 1818.29 1842.59 1868.25 1907.01 1921.07 1949.38 1952.92 1968.13 1971.15 1973.17 1974.92 1977.21 1979.66 2004.27 2007.31 2011.19 2016.39 2074.57 2082.05 2082.41 2083.25 2094.03 2101.64 2101.94 2103.93 2104.62 2115.86 2118.06 2125.98 2128.67 2135.29 2139.19 2141.56 2149.43 2162.15 2228.06 2255.82 2274.45 2311.43 2341.40 4223.40 4268.35 4274.80 4284.11 4290.45 4290.73 4298.91 4300.70 4308.78 4332.19 4403.15 4408.63 4412.19 4413.90 4417.11 4421.46 4425.84 4428.08 4432.13 4438.07 4440.05 4446.69 4448.10 4476.03 4483.32 4499.18 4521.13 4542.50 4552.88 4750.74 4906.07 5098.85 5324.12</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.505565</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.534992</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.535936</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.445603</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1244.966831</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1244.937404</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1244.936460</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1245.026794</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">335.712</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">114.342</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">190.122</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">43.692</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">36.373</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">333.935</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">108.380</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">110.058</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.987</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.512</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.381</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.026</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.303</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.970</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.251</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.965</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.968</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.961</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.841</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.603</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.952</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.537</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.605</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.945</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.352</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.937</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.174</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.611</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.924</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.964</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.614</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.917</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.860</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.615</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.913</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.794</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.620</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.896</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.597</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.628</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.871</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.362</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.631</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.861</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.636</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.845</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.644</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.820</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.646</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.814</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.797</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.786</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.776</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.665</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.755</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.697</scalar>
                        </list>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.673</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.731</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.720</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.710</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.692</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.675</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.699</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.654</scalar>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,15,16,17,12,13,14,23,25,20,10,19,26,18,11,22,21,24,9,8,7,6,5,4,2,3,1/E:(2,3,4)(5,6,7)/CRV:8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,24.1,26.1/rA:60OOO1O1NNNCCCCCCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s6;s6;s2s10;s8;s8;s8;s9;s9;s9;s5;s1s11;s18;s1;s20s21;s18;s3s5s7;s21s23;s4s22;s26;s6;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s20;s23;s25;s2;s7;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
