<?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-KIMIK2100</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000154106</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Sep-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="-1.3464"
                        y3="3.5608"
                        z3="-0.9009"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.4793"
                        y3="-0.9094"
                        z3="-0.7937"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.4769"
                        y3="-4.3821"
                        z3="0.3449"/>
                  <atom elementType="N" id="a4" x3="7.6115" y3="0.5017" z3="0.5371"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.4920"
                        y3="1.2725"
                        z3="-0.1124"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.0130"
                        y3="-0.0024"
                        z3="-0.1401"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.6312"
                        y3="2.5300"
                        z3="-0.2176"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.4398"
                        y3="-0.2417"
                        z3="-0.3132"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.9492"
                        y3="1.5272"
                        z3="0.0338"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.9320"
                        y3="-1.1635"
                        z3="-0.0112"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.1826"
                        y3="3.0612"
                        z3="1.1416"/>
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                        id="a12"
                        x3="0.9502"
                        y3="-0.3675"
                        z3="-1.5902"/>
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                        x3="1.2411"
                        y3="-0.3326"
                        z3="0.8079"/>
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                        x3="3.1460"
                        y3="-0.6888"
                        z3="-0.6349"/>
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                        x3="-2.4886"
                        y3="-1.7012"
                        z3="-1.1528"/>
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                        x3="-2.1978"
                        y3="-1.6657"
                        z3="1.2453"/>
                  <atom elementType="C"
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                        x3="-3.4775"
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                        z3="1.3007"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.7257"
                        y3="1.6214"
                        z3="-1.1021"/>
                  <atom elementType="C"
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                        x3="2.3171"
                        y3="-0.5934"
                        z3="-1.7527"/>
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                        id="a20"
                        x3="2.6080"
                        y3="-0.5583"
                        z3="0.6454"/>
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                        y3="-0.0664"
                        z3="-0.4395"/>
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                        y3="-0.3719"
                        z3="0.2011"/>
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                        y3="-2.7912"
                        z3="-1.0322"/>
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                        x3="-4.8448"
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                        z3="1.4381"/>
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                        x3="-5.0930"
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                        z3="-0.9648"/>
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                        x3="-3.6362"
                        y3="-3.3185"
                        z3="0.2270"/>
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                        y3="2.0009"
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                        x3="7.8197"
                        y3="-0.4244"
                        z3="1.6528"/>
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                        id="a30"
                        x3="8.8933"
                        y3="0.8353"
                        z3="-0.0887"/>
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                        id="a31"
                        x3="0.2560"
                        y3="2.3336"
                        z3="-0.8279"/>
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                        id="a32"
                        x3="0.4863"
                        y3="3.9188"
                        z3="1.0084"/>
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                        x3="0.3447"
                        y3="2.3049"
                        z3="1.7287"/>
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                        x3="-1.0338"
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                        z3="1.7265"/>
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                        y3="-0.2933"
                        z3="-2.4686"/>
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                        z3="-2.1390"/>
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                        x3="-2.8589"
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                        id="a40"
                        x3="-3.3005"
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                        z3="-2.0961"/>
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                        y3="-0.6935"
                        z3="-2.7525"/>
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                        id="a42"
                        x3="3.2119"
                        y3="-0.6537"
                        z3="1.5429"/>
                  <atom elementType="H"
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                        y3="-0.9777"
                        z3="-0.9008"/>
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                        x3="6.5311"
                        y3="0.6408"
                        z3="-1.2633"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.4327"
                        y3="-1.1307"
                        z3="0.9852"/>
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                        id="a46"
                        x3="4.9501"
                        y3="0.5592"
                        z3="0.6253"/>
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                        id="a47"
                        x3="-0.7583"
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                        z3="-0.9685"/>
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                        x3="-3.7966"
                        y3="-3.2250"
                        z3="-1.9231"/>
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                        x3="-3.2744"
                        y3="-3.1571"
                        z3="2.3528"/>
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                        id="a50"
                        x3="-5.2806"
                        y3="2.0093"
                        z3="2.4270"/>
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                        id="a51"
                        x3="-5.7220"
                        y3="1.9383"
                        z3="-1.8468"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.7171"
                        y3="2.1870"
                        z3="0.4121"/>
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                        id="a53"
                        x3="6.9397"
                        y3="-0.4882"
                        z3="2.3002"/>
                  <atom elementType="H"
                        id="a54"
                        x3="8.0974"
                        y3="-1.4301"
                        z3="1.3165"/>
                  <atom elementType="H"
                        id="a55"
                        x3="8.6224"
                        y3="-0.0596"
                        z3="2.3057"/>
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                        id="a56"
                        x3="9.5611"
                        y3="1.3183"
                        z3="0.6334"/>
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                        id="a57"
                        x3="9.3995"
                        y3="-0.0500"
                        z3="-0.4905"/>
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                        id="a58"
                        x3="8.7475"
                        y3="1.5506"
                        z3="-0.9059"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-4.5610"
                        y3="-4.6146"
                        z3="1.2856"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a59" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a30 a58" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
               </bondArray>
               <formula concise="C 26 H 29 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">374.2830999999997</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/C26H29NO3/c1-19(28)25(20-7-5-4-6-8-20)26(21-9-13-23(29)14-10-21)22-11-15-24(16-12-22)30-18-17-27(2)3/h4-16,19,28-29H,17-18H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,29,30,28,25,26,17,18,15,16,12,13,23,24,19,20,21,22,7,9,10,8,27,14,5,6,4,1,3,2/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:59OOONC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s5;s6;s7;s8;s8;s2;s10;s10;s9;s9;s12s14;s13s14;s4;s2s21;s15;s16;s17;s18;s3s23s24;s25s26;s4;s4;s7;s11;s11;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s1;s23;s24;s25;s26;s28;s29;s29;s29;s30;s30;s30;s3;/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-23752.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=000154106.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000154106</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">16 16 16 14 12 12 12 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">0 0 0 2 0 0 0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">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="61">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 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 23 23 24 24 25 25 26 26 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">7 47 14 22 27 59 21 29 30 6 7 9 8 10 11 31 12 13 17 18 15 16 32 33 34 19 35 20 36 19 20 23 37 24 38 25 39 26 40 41 42 22 43 44 45 46 27 48 27 49 28 50 28 51 52 53 54 55 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.4286 0.9724 1.3607 1.4269 1.3609 0.9726 1.4553 1.4649 1.4649 1.3622 1.5275 1.4865 1.4825 1.4864 1.5267 1.0946 1.381 1.381 1.3792 1.3792 1.3792 1.379 1.0957 1.093 1.0955 1.3949 1.0865 1.3949 1.0864 1.3949 1.3949 1.3949 1.0864 1.395 1.0863 1.3949 1.0864 1.3949 1.0864 1.0866 1.086 1.5203 1.0985 1.0979 1.0943 1.0984 1.3947 1.0866 1.3949 1.0867 1.3948 1.0861 1.3949 1.0861 1.086 1.0943 1.0962 1.0971 1.0958 1.0961 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="102">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">7 14 27 21 21 29 6 6 7 5 5 8 1 1 1 5 5 11 6 6 12 5 5 17 6 6 15 7 7 7 32 32 33 8 8 19 8 8 20 2 2 19 10 10 23 10 10 24 9 9 25 9 9 26 12 12 14 13 13 14 4 4 4 22 22 43 2 2 2 21 21 45 15 15 27 16 16 27 17 17 28 18 18 28 3 3 23 25 25 26 4 4 4 53 53 54 4 4 4 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">47 22 59 29 30 30 7 9 9 8 10 10 5 11 31 11 31 31 12 13 13 17 18 18 15 16 16 32 33 34 33 34 34 19 35 35 20 36 36 19 20 20 23 37 37 24 38 38 25 39 39 26 40 40 14 41 41 14 42 42 22 43 44 43 44 44 21 45 46 45 46 46 27 48 48 27 49 49 28 50 50 28 51 51 23 24 24 26 52 52 53 54 55 54 55 55 56 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="102">107.6306 117.0816 108.9069 110.7263 110.717 110.1806 124.8138 120.4688 114.717 119.87 120.7921 119.3354 110.1703 108.7758 105.5782 112.9981 110.3307 108.7021 119.0035 118.9753 122.0212 118.8519 118.8569 122.2912 118.8347 118.8599 122.3054 110.0883 112.2841 111.2888 108.2008 106.1506 108.5929 118.9891 121.6916 119.3192 118.9899 121.6882 119.3201 119.9894 120.0141 119.9965 118.8477 121.829 119.3233 118.8463 121.8144 119.3393 118.8612 121.8154 119.3232 118.8517 121.7684 119.3799 120.0019 119.6712 120.3269 120.0015 117.5725 122.4032 110.6772 111.9369 110.2254 109.6208 108.3139 105.8995 108.7461 106.5355 111.5077 111.9736 108.3069 109.795 120.0028 119.6506 120.3466 119.9964 119.2773 120.7263 119.9923 120.007 120.0007 120.0014 119.9997 119.9989 120.0142 119.9845 120.0013 120.0022 120.0022 119.9956 111.9097 112.4801 110.3058 109.3729 104.8131 107.5945 110.6176 112.1332 110.5377 108.4295 106.5477 108.3793</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="140">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="140">47 47 47 22 22 14 14 14 59 59 29 29 29 30 30 30 21 21 21 30 30 30 21 21 21 29 29 29 7 7 9 9 6 6 6 9 9 9 6 6 7 7 5 5 10 10 5 5 8 8 1 1 1 5 5 5 31 31 31 6 6 13 13 6 6 12 12 5 5 18 18 5 5 17 17 6 6 16 16 6 6 15 15 8 8 35 35 8 8 36 36 2 2 20 20 2 2 19 19 10 10 37 37 10 10 38 38 9 9 39 39 9 9 40 40 4 4 4 43 43 43 44 44 44 15 15 48 48 16 16 49 49 17 17 50 50 18 18 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="140">1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="140">7 7 7 14 14 22 22 22 27 27 21 21 21 21 21 21 29 29 29 29 29 29 30 30 30 30 30 30 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="140">5 11 31 19 20 21 45 46 23 24 22 43 44 22 43 44 53 54 55 53 54 55 56 57 58 56 57 58 8 10 8 10 1 11 31 1 11 31 17 18 17 18 12 13 12 13 15 16 15 16 32 33 34 32 33 34 32 33 34 19 35 19 35 20 36 20 36 25 39 25 39 26 40 26 40 23 37 23 37 24 38 24 38 14 41 14 41 14 42 14 42 12 41 12 41 13 42 13 42 27 48 27 48 27 49 27 49 28 50 28 50 28 51 28 51 2 45 46 2 45 46 2 45 46 3 24 3 24 3 23 3 23 26 52 26 52 25 52 25 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="140">-178.4736 57.1587 -59.3519 150.0005 -30.0112 -150.9161 88.2237 -31.558 -179.986 0.0242 59.2624 -63.3484 179.0627 -178.2265 59.1627 -58.4263 -72.2402 51.3585 171.4865 164.9368 -71.4644 48.6636 176.5784 -62.2458 58.8097 -60.5932 60.5826 -178.3619 -1.4384 179.1329 178.7991 -0.6296 146.7849 -91.3166 30.6036 -33.4404 88.4581 -149.6217 89.9968 -90.0329 -89.7886 90.1817 -89.437 90.5937 90.0001 -89.9693 89.4601 -90.5668 -89.9716 90.0015 -61.2413 178.1416 56.1702 176.0799 55.4629 -66.5086 53.2492 -67.3679 170.6606 -179.9647 0.1421 0.0037 -179.8895 179.974 0.478 0.0056 -179.4904 179.9766 -0.1548 0.0073 179.8759 -179.9765 0.0022 -0.0072 179.9715 179.972 -0.012 -0.0001 -179.9841 -179.9727 0.058 -0.0006 -179.97 -0.0065 -179.9621 179.8893 -0.0664 -0.0121 -178.3152 179.496 1.1929 179.9884 -0.0563 0.0 179.9554 -179.979 -1.7606 0.0094 178.2278 -0.002 179.9884 179.9823 -0.0272 0.0035 -179.9893 179.9736 -0.0192 -0.0088 179.9455 -179.8807 0.0736 0.0085 -179.9868 -179.9708 0.034 179.2646 -63.2817 57.9264 -56.7856 60.6681 -178.1238 58.3239 175.7776 -63.0143 -179.985 0.0049 0.0246 -179.9855 179.9842 -0.0056 -0.0231 179.987 0.0103 179.9777 -179.944 0.0234 -0.0101 -179.9775 179.9851 0.0178</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="140">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">313</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">354</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">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 28441 NPrTT= 144633 LenC2= 21862 LenP2D= 65720.</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= 358 RedAO= T EigKep= 4.63D-04 NBF= 358</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358</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 25 out of a maximum of 313</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="303">2.82961 1.87458 2.64932 2.78525 2.65827 1.86978 2.79972 2.79315 2.79160 2.61929 2.89168 2.83508 2.83508 2.83278 2.91480 2.08799 2.69319 2.68156 2.69245 2.69059 2.69262 2.68589 2.09347 2.08899 2.08489 2.65365 2.06980 2.67051 2.07190 2.68125 2.67755 2.65582 2.06753 2.66492 2.07009 2.66512 2.07058 2.66999 2.06561 2.06803 2.06749 2.90061 2.11146 2.08729 2.09538 2.09250 2.67304 2.06711 2.67519 2.07530 2.67405 2.07147 2.67233 2.07203 2.07128 2.08562 2.11620 2.08729 2.08825 2.11551 2.08638 1.88269 2.05608 1.93272 1.97471 1.97267 1.94979 2.11011 2.13737 2.03542 2.13697 2.14138 2.00471 1.85492 1.92348 1.87586 1.99379 1.89992 1.91172 2.10844 2.12167 2.05210 2.08451 2.13659 2.06093 2.12126 2.10643 2.05430 1.93250 1.93371 1.93543 1.87744 1.89655 1.88643 2.11885 2.07843 2.08585 2.12687 2.07866 2.07728 2.01690 2.17513 2.09111 2.12107 2.07891 2.08313 2.11982 2.08256 2.08079 2.11448 2.07705 2.09166 2.10654 2.06651 2.11008 2.09445 2.11829 2.07044 2.08270 2.08497 2.11550 1.93203 1.96888 1.90033 1.90422 1.88783 1.86781 1.85452 1.91247 1.92883 1.94722 1.92098 1.89980 2.08758 2.11866 2.07693 2.08588 2.09504 2.10225 2.09797 2.08956 2.09565 2.10458 2.08555 2.09305 2.04116 2.14459 2.09739 2.08176 2.09985 2.10158 1.92948 1.97168 1.91224 1.88263 1.87830 1.88666 1.91062 1.98118 1.91717 1.88116 1.88327 1.88769 2.99761 0.82860 -1.25364 -3.13537 -0.00371 -3.12628 1.05082 -1.04265 3.13955 0.00846 1.39358 -0.74578 -2.81652 -2.65153 1.49229 -0.57845 -0.96187 1.14966 -3.02909 3.07144 -1.10022 1.00421 3.04347 -1.13712 0.97857 -0.98876 1.11384 -3.05366 0.22092 -2.90271 -2.89407 0.26549 1.95352 -2.20488 -0.06220 -1.21318 0.91160 3.05429 0.88431 -2.30974 -2.23175 0.85739 -2.24097 0.94932 0.88396 -2.20893 0.73202 -2.46342 -2.39286 0.69488 -1.06600 3.13555 1.04074 3.13055 1.04892 -1.04589 0.99429 -1.08734 3.10104 -3.12159 0.03160 -0.02681 3.12638 3.10989 -0.00173 0.01549 -3.09614 3.10429 -0.03768 0.01289 -3.12909 -3.10562 0.04666 -0.01581 3.13647 3.10615 -0.02301 0.01685 -3.11231 -3.11740 0.02884 -0.02764 3.11860 0.01936 -3.12474 -3.13388 0.00520 0.00318 -3.13293 3.11483 -0.02128 3.13238 -0.00677 0.00021 -3.13895 3.14065 -0.00653 -0.01127 3.12474 0.00372 -3.13353 3.13285 -0.00440 0.01771 -3.12958 -3.12852 0.00737 -0.00268 3.14082 3.13930 -0.00039 0.00864 -3.12902 3.13929 0.00163 -3.09598 -1.01246 1.09845 -0.91939 1.16413 -3.00815 1.10657 -3.09310 -0.98219 3.13750 -0.01429 -0.00833 3.12306 3.13453 0.00377 -0.00134 -3.13210 -0.00488 3.13793 3.13480 -0.00557 0.00192 -3.14089 3.13956 -0.00325</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">0.000043 0.000009 0.008356 0.001634</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">-1.798826e-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="61">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 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 23 23 24 24 25 25 26 26 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">7 47 14 22 27 59 21 29 30 6 7 9 8 10 11 31 12 13 17 18 15 16 32 33 34 19 35 20 36 19 20 23 37 24 38 25 39 26 40 41 42 22 43 44 45 46 27 48 27 49 28 50 28 51 52 53 54 55 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.4974 0.992 1.4019 1.4739 1.4067 0.9894 1.4815 1.478 1.4772 1.3861 1.5302 1.5002 1.5002 1.4991 1.5424 1.1049 1.4252 1.419 1.4248 1.4238 1.4249 1.4213 1.1078 1.1055 1.1033 1.4042 1.0953 1.4132 1.0964 1.4189 1.4169 1.4054 1.0941 1.4102 1.0954 1.4103 1.0957 1.4129 1.0931 1.0944 1.0941 1.535 1.1173 1.1045 1.1088 1.1073 1.4145 1.0939 1.4156 1.0982 1.415 1.0962 1.4141 1.0965 1.0961 1.1037 1.1198 1.1046 1.1051 1.1195 1.1041</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="102">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">7 14 27 21 21 29 6 6 7 5 5 8 1 1 1 5 5 11 6 6 12 5 5 17 6 6 15 7 7 7 32 32 33 8 8 19 8 8 20 2 2 19 10 10 23 10 10 24 9 9 25 9 9 26 12 12 14 13 13 14 4 4 4 22 22 43 2 2 2 21 21 45 15 15 27 16 16 27 17 17 28 18 18 28 3 3 23 25 25 26 4 4 4 53 53 54 4 4 4 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">47 22 59 29 30 30 7 9 9 8 10 10 5 11 31 11 31 31 12 13 13 17 18 18 15 16 16 32 33 34 33 34 34 19 35 35 20 36 36 19 20 20 23 37 37 24 38 38 25 39 39 26 40 40 14 41 41 14 42 42 22 43 44 43 44 44 21 45 46 45 46 46 27 48 48 27 49 49 28 50 50 28 51 51 23 24 24 26 52 52 53 54 55 54 55 55 56 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="102">107.8684 117.8072 110.7373 113.1434 113.0455 111.7244 120.8993 122.4613 116.6233 122.445 122.6836 114.8641 106.2709 110.2085 107.4846 114.2398 108.8581 109.5297 120.804 121.5652 117.575 119.4377 122.4144 118.082 121.5377 120.6895 117.7047 110.7216 110.7928 110.8933 107.5723 108.6623 108.0857 121.402 119.0866 119.5081 121.8609 119.0974 119.0195 115.5624 124.6253 119.8099 121.5267 119.1135 119.3561 121.4565 119.3208 119.2222 121.1514 119.0057 119.8429 120.696 118.4026 120.8985 120.0038 121.3671 118.629 119.3315 119.4589 121.2088 110.6828 112.8109 108.8876 109.0997 108.1793 107.0142 106.2635 109.5827 110.5111 111.5524 110.0713 108.847 119.6106 121.3902 118.9987 119.5112 120.0369 120.4511 120.2051 119.7232 120.0717 120.5838 119.4928 119.923 116.9484 122.8772 120.1717 119.2758 120.3123 120.4119 110.5478 112.9709 109.5678 107.862 107.6192 108.0986 109.4701 113.5172 109.8481 107.7794 107.9004 108.1564</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="139">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="139">47 47 47 22 22 14 14 14 59 59 29 29 29 30 30 30 21 21 21 30 30 30 21 21 21 29 29 29 7 7 9 9 6 6 6 9 9 9 6 6 7 7 5 5 10 10 5 5 8 8 1 1 1 5 5 5 31 31 31 6 6 13 13 6 6 12 12 5 5 18 18 5 5 17 17 6 6 16 16 6 6 15 15 8 8 35 35 8 8 36 36 2 2 20 20 2 2 19 19 10 10 37 37 10 10 38 38 9 9 39 39 9 9 40 40 4 4 4 43 43 43 44 44 44 15 15 48 48 16 16 49 49 17 17 50 50 18 18 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="139">1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="139">7 7 7 14 14 22 22 22 27 27 21 21 21 21 21 21 29 29 29 29 29 29 30 30 30 30 30 30 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="139">5 11 31 19 20 21 45 46 23 24 22 43 44 22 43 44 53 54 55 53 54 55 56 57 58 56 57 58 8 10 8 10 1 11 31 1 11 31 17 18 17 18 12 13 12 13 15 16 15 16 32 33 34 32 33 34 32 33 34 19 35 19 35 20 36 20 36 25 39 25 39 26 40 26 40 23 37 23 37 24 38 24 38 14 41 14 41 14 42 14 42 12 41 12 41 13 42 13 42 27 48 27 48 27 49 27 49 28 50 28 50 28 51 28 51 2 45 46 2 45 46 2 45 46 3 24 3 24 3 23 3 23 26 52 26 52 25 52 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="139">171.9288 47.6529 -71.6503 -179.7096 -0.2869 -179.0898 60.2504 -59.6946 179.8764 0.4743 79.9473 -42.6147 -161.2608 -151.7889 85.649 -32.9971 -55.0217 65.953 -173.4661 176.033 -62.9923 57.5887 174.3649 -65.167 56.057 -56.6382 63.8299 -174.9461 12.6741 -166.2995 -165.814 15.2123 111.942 -126.3184 -3.5528 -69.4849 52.2548 175.0203 50.6565 -132.3531 -127.8924 49.098 -128.4663 54.3152 50.5816 -126.6369 41.9732 -141.098 -137.0721 39.8566 -61.0901 179.6399 59.6142 179.3613 60.0912 -59.9344 56.9616 -62.3085 177.6659 -178.862 1.7978 -1.5356 179.1242 178.1911 -0.0791 0.8862 -177.3839 177.863 -2.1544 0.7426 -179.2748 -177.939 2.6737 -0.9097 179.703 177.9766 -1.3158 0.9596 -178.3328 -178.6209 1.6454 -1.5773 178.6889 1.1089 -179.0391 -179.5536 0.2984 0.1838 -179.5016 178.4553 -1.2302 179.4652 -0.3908 0.0127 -179.8433 179.9531 -0.3671 -0.6471 179.0327 0.2158 -179.5395 179.5066 -0.2488 1.0115 -179.3115 -179.2545 0.4225 -0.1547 179.9557 179.8629 -0.0268 0.4962 -179.28 179.8681 0.0918 -177.2849 -57.9043 63.033 -52.5857 66.795 -172.2678 63.495 -177.1244 -56.1871 179.7624 -0.8184 -0.4764 178.9428 179.5992 0.2157 -0.0765 -179.46 -0.2815 179.7907 179.6077 -0.3201 0.1121 -179.9602 179.8874</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="139">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.3464"
                                 y3="3.5608"
                                 z3="-0.9009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.4793"
                                 y3="-0.9094"
                                 z3="-0.7937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.4769"
                                 y3="-4.3821"
                                 z3="0.3449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a4" x3="7.6115" y3="0.5017" z3="0.5371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.4920"
                                 y3="1.2725"
                                 z3="-0.1124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.0130"
                                 y3="-0.0024"
                                 z3="-0.1401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.6312"
                                 y3="2.5300"
                                 z3="-0.2176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.4398"
                                 y3="-0.2417"
                                 z3="-0.3132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.9492"
                                 y3="1.5272"
                                 z3="0.0338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.9320"
                                 y3="-1.1635"
                                 z3="-0.0112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.1826"
                                 y3="3.0612"
                                 z3="1.1416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.9502"
                                 y3="-0.3675"
                                 z3="-1.5902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.2411"
                                 y3="-0.3326"
                                 z3="0.8079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.1460"
                                 y3="-0.6888"
                                 z3="-0.6349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.4886"
                                 y3="-1.7012"
                                 z3="-1.1528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.1978"
                                 y3="-1.6657"
                                 z3="1.2453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.4775"
                                 y3="1.6617"
                                 z3="1.3007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.7257"
                                 y3="1.6214"
                                 z3="-1.1021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.3171"
                                 y3="-0.5934"
                                 z3="-1.7527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.6080"
                                 y3="-0.5583"
                                 z3="0.6454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.6942"
                                 y3="-0.0664"
                                 z3="-0.4395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.3497"
                                 y3="-0.3719"
                                 z3="0.2011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.3506"
                                 y3="-2.7912"
                                 z3="-1.0322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.0599"
                                 y3="-2.7558"
                                 z3="1.3659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.8448"
                                 y3="1.9012"
                                 z3="1.4381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.0930"
                                 y3="1.8609"
                                 z3="-0.9648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.6362"
                                 y3="-3.3185"
                                 z3="0.2270">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.6525"
                                 y3="2.0009"
                                 z3="0.3053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="7.8197"
                                 y3="-0.4244"
                                 z3="1.6528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="8.8933"
                                 y3="0.8353"
                                 z3="-0.0887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.2560"
                                 y3="2.3336"
                                 z3="-0.8279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.4863"
                                 y3="3.9188"
                                 z3="1.0084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.3447"
                                 y3="2.3049"
                                 z3="1.7287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.0338"
                                 y3="3.4266"
                                 z3="1.7265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.3151"
                                 y3="-0.2933"
                                 z3="-2.4686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.8325"
                                 y3="-0.2409"
                                 z3="1.8104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.2736"
                                 y3="-1.2995"
                                 z3="-2.1390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.7553"
                                 y3="-1.2356"
                                 z3="2.1393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.8589"
                                 y3="1.5841"
                                 z3="2.1904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.3005"
                                 y3="1.5145"
                                 z3="-2.0961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.7306"
                                 y3="-0.6935"
                                 z3="-2.7525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.2119"
                                 y3="-0.6537"
                                 z3="1.5429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.0986"
                                 y3="-0.9777"
                                 z3="-0.9008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.5311"
                                 y3="0.6408"
                                 z3="-1.2633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.4327"
                                 y3="-1.1307"
                                 z3="0.9852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.9501"
                                 y3="0.5592"
                                 z3="0.6253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.7583"
                                 y3="4.3322"
                                 z3="-0.9685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.7966"
                                 y3="-3.2250"
                                 z3="-1.9231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.2744"
                                 y3="-3.1571"
                                 z3="2.3528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.2806"
                                 y3="2.0093"
                                 z3="2.4270">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.7220"
                                 y3="1.9383"
                                 z3="-1.8468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.7171"
                                 y3="2.1870"
                                 z3="0.4121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="6.9397"
                                 y3="-0.4882"
                                 z3="2.3002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="8.0974"
                                 y3="-1.4301"
                                 z3="1.3165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="8.6224"
                                 y3="-0.0596"
                                 z3="2.3057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="9.5611"
                                 y3="1.3183"
                                 z3="0.6334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="9.3995"
                                 y3="-0.0500"
                                 z3="-0.4905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="8.7475"
                                 y3="1.5506"
                                 z3="-0.9059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-4.5610"
                                 y3="-4.6146"
                                 z3="1.2856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a47" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a59" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a30 a57" order="S"/>
                           <bond atomRefs2="a30 a58" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 26 H 29 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">374.2830999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H29NO3/c1-19(28)25(20-7-5-4-6-8-20)26(21-9-13-23(29)14-10-21)22-11-15-24(16-12-22)30-18-17-27(2)3/h4-16,19,28-29H,17-18H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,29,30,28,25,26,17,18,15,16,12,13,23,24,19,20,21,22,7,9,10,8,27,14,5,6,4,1,3,2/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:59OOONC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s5;s6;s7;s8;s8;s2;s10;s10;s9;s9;s12s14;s13s14;s4;s2s21;s15;s16;s17;s18;s3s23s24;s25s26;s4;s4;s7;s11;s11;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s1;s23;s24;s25;s26;s28;s29;s29;s29;s30;s30;s30;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2637714 0.0669658 0.0582618</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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               <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>
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                           <atom elementType="N"
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                                 y3="0.09066"
                                 z3="0.741263">
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                                 <scalar dataType="xsd:integer">0</scalar>
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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>
                           <atom elementType="C"
                                 id="a30"
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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>
                           <atom elementType="H"
                                 id="a35"
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                                 y3="-1.394483"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.84279"
                                 y3="1.26362"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.464817"
                                 y3="-0.475888"
                                 z3="-1.539837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.484234"
                                 y3="-2.119534"
                                 z3="1.150599">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.918584"
                                 y3="0.455053"
                                 z3="2.01267">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.710745"
                                 y3="2.813799"
                                 z3="-1.533199">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.7724"
                                 y3="-1.715579"
                                 z3="-2.172897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.302303"
                                 y3="0.947768"
                                 z3="1.223677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.939286"
                                 y3="-1.578325"
                                 z3="-0.227112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.098528"
                                 y3="-0.083055"
                                 z3="-1.191183">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.283834"
                                 y3="-0.323626"
                                 z3="1.29991">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.423143"
                                 y3="1.086981"
                                 z3="0.186506">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.109769"
                                 y3="4.032818"
                                 z3="-2.101287">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.718359"
                                 y3="-2.651321"
                                 z3="-1.474481">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.738888"
                                 y3="-4.274013"
                                 z3="1.239085">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.266759"
                                 y3="0.80883"
                                 z3="2.791264">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.077996"
                                 y3="3.171719"
                                 z3="-0.765983">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.867256"
                                 y3="2.167037"
                                 z3="1.401431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="7.089744"
                                 y3="-0.740098"
                                 z3="2.511257">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="8.452637"
                                 y3="-1.708332"
                                 z3="1.851429">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="8.759442"
                                 y3="-0.14145"
                                 z3="2.6841">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="9.94109"
                                 y3="0.790265"
                                 z3="0.785608">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="9.733888"
                                 y3="-0.672511"
                                 z3="-0.237741">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="9.134495"
                                 y3="0.929021"
                                 z3="-0.801934">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-3.654649"
                                 y3="-5.45857"
                                 z3="0.45944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a47" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a59" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a30 a57" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a30 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 26 H 29 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">374.2830999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H29NO3/c1-19(28)25(20-7-5-4-6-8-20)26(21-9-13-23(29)14-10-21)22-11-15-24(16-12-22)30-18-17-27(2)3/h4-16,19,28-29H,17-18H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,29,30,28,25,26,17,18,15,16,12,13,23,24,19,20,21,22,7,9,10,8,27,14,5,6,4,1,3,2/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:59OOONC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s5;s6;s7;s8;s8;s2;s10;s10;s9;s9;s12s14;s13s14;s4;s2s21;s15;s16;s17;s18;s3s23s24;s25s26;s4;s4;s7;s11;s11;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s1;s23;s24;s25;s26;s28;s29;s29;s29;s30;s30;s30;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2399832 0.0638299 0.0543436</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= 329 331 331 331 332 MxSgAt= 59 MxSgA2= 59.</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 28441 NPrTT= 144633 LenC2= 21414 LenP2D= 64010.</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= 358 RedAO= T EigKep= 5.34D-04 NBF= 358</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358</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= 332 332 332 332 332 MxSgAt= 59 MxSgA2= 59.</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">-1286.25855147846</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.42850595113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.169954472673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.73701106166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.308505110526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.75329722732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016286165664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.77798258844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024685361118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.78145294250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003470354062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.78158148763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000128545126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.78161733315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035845524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.78155942369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000057909464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.78156005383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000630144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.78156019253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000138693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.78156052072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000328191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.78156056485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.78156056627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.78156056662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.78156056660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.78156056663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</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">-1286.78156057</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.282467635674e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.533937468250e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.196928499407e+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">Keep J ints in memory in canonical form, NReq=2088312323.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      408172 IEndB=      408172 NGot=  2818572288 MDV=   753393926</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753393926 LenY=   753265321</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  64261 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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">1.38334950e+00 1.78344377e-01 1.09606661e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="59">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="59">8 8 8 7 6 6 6 6 6 6 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030847499 0.006651464 -0.015212645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016206850 -0.005671650 -0.035349423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020215765 -0.023446335 -0.013711614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003375403 0.006677520 0.007117560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001879782 0.006327496 -0.003143106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001002414 0.020040329 -0.001747969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015400423 -0.015400564 0.005781091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038411607 0.003091404 0.007423883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038140446 -0.006763683 -0.002520573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028743633 0.033014969 -0.002526618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001235510 0.000559179 0.008502431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014131868 -0.005342769 -0.016770385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015311512 -0.003199104 0.010900780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009053096 0.001343659 0.008466240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011398670 -0.014995837 -0.012960690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006540072 -0.012911106 0.017440253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011441114 0.003661348 0.019779147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015679228 0.001985574 -0.017956835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002730988 -0.002651097 -0.018178106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004948006 0.000428925 0.019140941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009407744 0.001538791 -0.006635979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009989083 0.001177409 0.010134353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005656435 -0.005246479 -0.017198598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004350615 0.003117244 0.012781021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005875615 0.001756502 0.011982196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006709774 0.000725378 -0.010638147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010258934 0.012700699 0.000754613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012975274 0.002435427 0.001881318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003247597 0.007681288 0.013765073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000209265 0.010799893 0.000653957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011248713 -0.011418360 -0.000244640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006913347 0.005317871 -0.000966445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004152624 -0.004524732 0.003018654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007010520 -0.000566667 0.002041670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004754052 0.000864443 -0.002852887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004391898 0.000475743 0.004179820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001931586 0.003418107 -0.003676602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003133403 0.003810553 0.002983954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005583465 -0.001177379 0.003249292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005180134 0.000067132 -0.003305364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005469798 -0.000715481 -0.003875442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006334590 -0.000445858 0.002388799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004421061 -0.013398077 -0.004740492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000738423 0.005144943 -0.002481148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003830175 -0.001996455 0.009306832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003075650 0.004305548 0.003756449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006439726 0.014467290 -0.002119237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004071867 -0.004380337 -0.002522691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002893769 -0.004219801 0.007175862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003262238 0.000619346 0.006337320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004294876 0.000469099 -0.005452111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006910881 0.001193687 0.000722914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005904301 -0.001781973 0.001170149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002736789 -0.014095641 -0.003358159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005278363 0.003051217 0.000760939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002880632 0.001219077 0.005012215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008224283 -0.010712143 -0.006241490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002350573 0.002724427 -0.005206632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004971142 -0.007801456 0.012984300</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.038411607</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010223452</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">-1286.83241750164</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.83243892324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021421598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.83243876970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000153544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.83243907375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000304057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.83243908110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.83243908528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.83243908597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.83243908596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.83243908603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000077</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">-1286.83243909</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.280259627527e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.410418784336e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.136546026446e+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">Keep J ints in memory in canonical form, NReq=2088312323.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      408172 IEndB=      408172 NGot=  2818572288 MDV=   753393926</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753393926 LenY=   753265321</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  64261 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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="358">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358</array>
                     <array dataType="xsd:string" dictRef="x:label" size="358">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="358">-18.791359 -18.790780 -18.749810 -13.997303 -9.964948 -9.964780 -9.952537 -9.946100 -9.925778 -9.916291 -9.915438 -9.911498 -9.909447 -9.908300 -9.907078 -9.906385 -9.905945 -9.904744 -9.904276 -9.904119 -9.903238 -9.901962 -9.899361 -9.897482 -9.895328 -9.894570 -9.893742 -9.892691 -9.885681 -9.885180 -0.967718 -0.967671 -0.913428 -0.841768 -0.787170 -0.771341 -0.765057 -0.733172 -0.702070 -0.688323 -0.676162 -0.674912 -0.666397 -0.659932 -0.658109 -0.641645 -0.630209 -0.597059 -0.579927 -0.557073 -0.551950 -0.544590 -0.535542 -0.530898 -0.524075 -0.515991 -0.488717 -0.486200 -0.476479 -0.457480 -0.442720 -0.436607 -0.433724 -0.424753 -0.421360 -0.412926 -0.406007 -0.401561 -0.399804 -0.397037 -0.391601 -0.386065 -0.383739 -0.376315 -0.373454 -0.371434 -0.362973 -0.358439 -0.353901 -0.352582 -0.351726 -0.348895 -0.338596 -0.331920 -0.328970 -0.328471 -0.322504 -0.319371 -0.314295 -0.312770 -0.308656 -0.301942 -0.294531 -0.290922 -0.289557 -0.282524 -0.279380 -0.275469 -0.262575 -0.236280 -0.229993 -0.224055 -0.214329 -0.210866 -0.207345 -0.194218 -0.170826 -0.167239 -0.063863 -0.042730 -0.032354 -0.029163 -0.023479 -0.017790 0.019376 0.034395 0.042611 0.057281 0.072449 0.085073 0.092710 0.094121 0.098014 0.101870 0.104120 0.107840 0.108597 0.111969 0.121736 0.124456 0.127145 0.132442 0.133210 0.138558 0.140716 0.145914 0.148937 0.150635 0.151660 0.153685 0.156370 0.157305 0.162830 0.166767 0.168187 0.171018 0.175092 0.180254 0.183178 0.187829 0.190664 0.194651 0.198582 0.204556 0.205693 0.209337 0.211231 0.215787 0.219620 0.222914 0.224281 0.230370 0.235385 0.239210 0.243649 0.249281 0.261382 0.265200 0.268353 0.272612 0.277131 0.284854 0.287237 0.288407 0.296004 0.298204 0.300478 0.302956 0.307476 0.314267 0.316506 0.323228 0.326194 0.328992 0.336566 0.338234 0.339846 0.344916 0.345742 0.354188 0.356192 0.360713 0.363809 0.368348 0.372029 0.374141 0.376739 0.379729 0.382928 0.386491 0.388846 0.392794 0.396670 0.404211 0.406167 0.410547 0.412789 0.416377 0.419234 0.425988 0.429316 0.429758 0.434897 0.441971 0.445284 0.450484 0.455154 0.459973 0.464325 0.466373 0.472187 0.475845 0.485445 0.489099 0.494895 0.506457 0.510342 0.515695 0.533458 0.541969 0.548802 0.564062 0.573188 0.576525 0.585380 0.592118 0.605403 0.610772 0.614556 0.628258 0.631506 0.631883 0.637419 0.641077 0.645737 0.650654 0.655574 0.665418 0.673651 0.683454 0.688506 0.708312 0.709108 0.714868 0.722513 0.731966 0.752885 0.763349 0.776801 0.780150 0.797262 0.807509 0.834760 0.838511 0.847701 0.854971 0.876088 0.881029 0.889977 0.891118 0.908756 0.914150 0.921847 0.923405 0.929207 0.932706 0.938638 0.942915 0.960269 0.964574 0.977075 0.981536 0.989119 1.004898 1.009558 1.017785 1.037825 1.040693 1.046795 1.055044 1.057371 1.067022 1.076872 1.086061 1.095355 1.100943 1.115361 1.125252 1.130240 1.133816 1.141696 1.152235 1.169245 1.179872 1.189987 1.193890 1.199955 1.209386 1.230199 1.239591 1.244386 1.257737 1.266523 1.285167 1.304376 1.313339 1.377550 1.380633 1.397548 1.434818 1.450492 1.472451 1.493512 1.513380 1.529383 1.720786 1.728571 1.815857 22.278123 22.404428 22.418748 22.494353 22.520236 22.546024 22.564554 22.572228 22.578743 22.580081 22.585604 22.588686 22.606155 22.623296 22.639245 22.648100 22.667829 22.685226 22.695705 22.713300 22.721656 22.731038 22.789487 22.791812 22.798537 22.812961 31.509763 41.520262 41.522502 41.570012</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.280259627527D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT28299.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  1 06:57:56 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">O O O N C C C C C C 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</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
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                        y3="-3.58546769"
                        z3="-0.10820791"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.83591848"
                        y3="2.01308846"
                        z3="1.06375952"/>
                  <atom elementType="C"
                        id="a29"
                        x3="8.0670065"
                        y3="-0.66803541"
                        z3="2.00345101"/>
                  <atom elementType="C"
                        id="a30"
                        x3="9.25104952"
                        y3="0.28401776"
                        z3="0.086523"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.11890574"
                        y3="2.38549732"
                        z3="-0.79550994"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.3931866"
                        y3="4.66053415"
                        z3="0.12688255"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.57057789"
                        y3="3.43581636"
                        z3="1.41425999"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.02790176"
                        y3="4.1094524"
                        z3="0.62755843"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.28398608"
                        y3="-1.39448251"
                        z3="-2.02430856"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.84279038"
                        y3="1.26361974"
                        z3="1.35538797"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.46481691"
                        y3="-0.47588755"
                        z3="-1.53983744"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.4842336"
                        y3="-2.11953399"
                        z3="1.15059926"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.91858444"
                        y3="0.45505256"
                        z3="2.01266977"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.71074505"
                        y3="2.81379881"
                        z3="-1.53319938"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.77240032"
                        y3="-1.71557872"
                        z3="-2.17289731"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.30230349"
                        y3="0.94776848"
                        z3="1.22367662"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.93928641"
                        y3="-1.57832521"
                        z3="-0.22711229"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.098528"
                        y3="-0.08305477"
                        z3="-1.19118277"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.28383435"
                        y3="-0.3236264"
                        z3="1.29990982"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.42314343"
                        y3="1.08698071"
                        z3="0.1865055"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.10976904"
                        y3="4.0328184"
                        z3="-2.10128699"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.71835932"
                        y3="-2.65132074"
                        z3="-1.4744806"/>
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                        id="a49"
                        x3="-1.73888789"
                        y3="-4.27401256"
                        z3="1.2390845"/>
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                        id="a50"
                        x3="-5.2667595"
                        y3="0.80882988"
                        z3="2.79126442"/>
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                        id="a51"
                        x3="-6.07799575"
                        y3="3.17171889"
                        z3="-0.76598323"/>
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                        id="a52"
                        x3="-6.86725626"
                        y3="2.16703745"
                        z3="1.40143052"/>
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                        id="a53"
                        x3="7.08974416"
                        y3="-0.74009816"
                        z3="2.51125742"/>
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                        id="a54"
                        x3="8.45263684"
                        y3="-1.70833156"
                        z3="1.85142928"/>
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                        id="a55"
                        x3="8.75944201"
                        y3="-0.14145028"
                        z3="2.68409983"/>
                  <atom elementType="H"
                        id="a56"
                        x3="9.9410895"
                        y3="0.79026458"
                        z3="0.78560813"/>
                  <atom elementType="H"
                        id="a57"
                        x3="9.73388785"
                        y3="-0.67251139"
                        z3="-0.23774111"/>
                  <atom elementType="H"
                        id="a58"
                        x3="9.13449545"
                        y3="0.9290207"
                        z3="-0.8019341"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-3.65464923"
                        y3="-5.4585701"
                        z3="0.45944031"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a59" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a30 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">374.2830999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H29NO3/c1-19(28)25(20-7-5-4-6-8-20)26(21-9-13-23(29)14-10-21)22-11-15-24(16-12-22)30-18-17-27(2)3/h4-16,19,28-29H,17-18H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,29,30,28,25,26,17,18,15,16,12,13,23,24,19,20,21,22,7,9,10,8,27,14,5,6,4,1,3,2/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:59OOONC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s5;s6;s7;s8;s8;s2;s10;s10;s9;s9;s12s14;s13s14;s4;s2s21;s15;s16;s17;s18;s3s23s24;s25s26;s4;s4;s7;s11;s11;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s1;s23;s24;s25;s26;s28;s29;s29;s29;s30;s30;s30;s3;/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-KIMIK2100</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000154106</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Sep-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">171</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C26H29NO3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.51004"
                        y3="3.14744"
                        z3="-1.90147"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.56597"
                        y3="-0.66839"
                        z3="-0.66558"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.07362"
                        y3="-4.77255"
                        z3="-0.11749"/>
                  <atom elementType="N"
                        id="a4"
                        x3="7.94108"
                        y3="0.09066"
                        z3="0.74126"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.71867"
                        y3="1.40571"
                        z3="-0.23099"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.11295"
                        y3="0.15906"
                        z3="-0.24198"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.93349"
                        y3="2.66421"
                        z3="-0.60678"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.37408"
                        y3="-0.0124"
                        z3="-0.34197"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.14936"
                        y3="1.60226"
                        z3="0.1755"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.89201"
                        y3="-1.12007"
                        z3="-0.17765"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.98829"
                        y3="3.78451"
                        z3="0.45199"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.94494"
                        y3="-0.87622"
                        z3="-1.32131"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.25827"
                        y3="0.6279"
                        z3="0.56459"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.19898"
                        y3="-0.40549"
                        z3="-0.49945"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.09293"
                        y3="-1.29958"
                        z3="-0.92317"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.41662"
                        y3="-2.22143"
                        z3="0.58467"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.61093"
                        y3="1.04708"
                        z3="1.4038"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.06083"
                        y3="2.38126"
                        z3="-0.59237"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.33367"
                        y3="-1.06423"
                        z3="-1.41074"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.65751"
                        y3="0.44101"
                        z3="0.4995"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.91296"
                        y3="-0.46275"
                        z3="-0.17069"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.50923"
                        y3="-0.01458"
                        z3="0.25914"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.80063"
                        y3="-2.51347"
                        z3="-0.89541"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.12171"
                        y3="-3.44176"
                        z3="0.6334"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.93619"
                        y3="1.24741"
                        z3="1.8426"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.38924"
                        y3="2.57809"
                        z3="-0.15322"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.31896"
                        y3="-3.58547"
                        z3="-0.10821"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.83592"
                        y3="2.01309"
                        z3="1.06376"/>
                  <atom elementType="C"
                        id="a29"
                        x3="8.06701"
                        y3="-0.66804"
                        z3="2.00345"/>
                  <atom elementType="C"
                        id="a30"
                        x3="9.25105"
                        y3="0.28402"
                        z3="0.08652"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.11891"
                        y3="2.3855"
                        z3="-0.79551"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.39319"
                        y3="4.66053"
                        z3="0.12688"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.57058"
                        y3="3.43582"
                        z3="1.41426"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.0279"
                        y3="4.10945"
                        z3="0.62756"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.28399"
                        y3="-1.39448"
                        z3="-2.02431"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.84279"
                        y3="1.26362"
                        z3="1.35539"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.46482"
                        y3="-0.47589"
                        z3="-1.53984"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.48423"
                        y3="-2.11953"
                        z3="1.1506"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.91858"
                        y3="0.45505"
                        z3="2.01267"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.71075"
                        y3="2.8138"
                        z3="-1.5332"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.7724"
                        y3="-1.71558"
                        z3="-2.1729"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.3023"
                        y3="0.94777"
                        z3="1.22368"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.93929"
                        y3="-1.57833"
                        z3="-0.22711"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.09853"
                        y3="-0.08306"
                        z3="-1.19118"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.28383"
                        y3="-0.32363"
                        z3="1.29991"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.42314"
                        y3="1.08698"
                        z3="0.18651"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.10977"
                        y3="4.03282"
                        z3="-2.10129"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.71836"
                        y3="-2.65132"
                        z3="-1.47448"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.73889"
                        y3="-4.27401"
                        z3="1.23909"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.26676"
                        y3="0.80883"
                        z3="2.79126"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.0780"
                        y3="3.17172"
                        z3="-0.76598"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.86726"
                        y3="2.16704"
                        z3="1.40143"/>
                  <atom elementType="H"
                        id="a53"
                        x3="7.08974"
                        y3="-0.7401"
                        z3="2.51126"/>
                  <atom elementType="H"
                        id="a54"
                        x3="8.45264"
                        y3="-1.70833"
                        z3="1.85143"/>
                  <atom elementType="H"
                        id="a55"
                        x3="8.75944"
                        y3="-0.14145"
                        z3="2.6841"/>
                  <atom elementType="H"
                        id="a56"
                        x3="9.94109"
                        y3="0.79027"
                        z3="0.78561"/>
                  <atom elementType="H"
                        id="a57"
                        x3="9.73389"
                        y3="-0.67251"
                        z3="-0.23774"/>
                  <atom elementType="H"
                        id="a58"
                        x3="9.13449"
                        y3="0.92902"
                        z3="-0.80193"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-3.65465"
                        y3="-5.45857"
                        z3="0.45944"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a59" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a30 a58" order="S"/>
               </bondArray>
               <formula concise="C 26 H 29 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">374.2830999999997</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/C26H29NO3/c1-19(28)25(20-7-5-4-6-8-20)26(21-9-13-23(29)14-10-21)22-11-15-24(16-12-22)30-18-17-27(2)3/h4-16,19,28-29H,17-18H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,29,30,28,25,26,17,18,15,16,12,13,23,24,19,20,21,22,7,9,10,8,27,14,5,6,4,1,3,2/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:59OOONC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s5;s6;s7;s8;s8;s2;s10;s10;s9;s9;s12s14;s13s14;s4;s2s21;s15;s16;s17;s18;s3s23s24;s25s26;s4;s4;s7;s11;s11;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s1;s23;s24;s25;s26;s28;s29;s29;s29;s30;s30;s30;s3;/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-26290.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=000154106-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000154106</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">16 16 16 14 12 12 12 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">0 0 0 2 0 0 0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">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">0.000095 0.000027 0.083057 0.022489</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">-4.662630e-06</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">2706.7806718151</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">358</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">836</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">358</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">108</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">108</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C26H29NO3</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="1.895626"
                                 y3="-3.041305"
                                 z3="-1.879686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.34983"
                                 y3="0.534072"
                                 z3="-0.776565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.109614"
                                 y3="4.969781"
                                 z3="-0.035377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-7.723159"
                                 y3="-0.357353"
                                 z3="0.554877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.9995"
                                 y3="-1.295088"
                                 z3="-0.204108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.346201"
                                 y3="-0.07287"
                                 z3="-0.227851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.272287"
                                 y3="-2.582596"
                                 z3="-0.597816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.143788"
                                 y3="0.040868"
                                 z3="-0.360632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.427412"
                                 y3="-1.436503"
                                 z3="0.233831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.073384"
                                 y3="1.235447"
                                 z3="-0.145647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.347154"
                                 y3="-3.70138"
                                 z3="0.461332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.7260"
                                 y3="0.883212"
                                 z3="-1.351918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.022248"
                                 y3="-0.634513"
                                 z3="0.525816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.977662"
                                 y3="0.324209"
                                 z3="-0.580366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.282594"
                                 y3="1.462464"
                                 z3="-0.864334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.538851"
                                 y3="2.316474"
                                 z3="0.606525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.839831"
                                 y3="-0.865508"
                                 z3="1.472328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.385189"
                                 y3="-2.178474"
                                 z3="-0.514079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.11867"
                                 y3="1.017296"
                                 z3="-1.471957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.425919"
                                 y3="-0.501993"
                                 z3="0.429884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.697418"
                                 y3="0.236801"
                                 z3="-0.333823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.287171"
                                 y3="-0.157131"
                                 z3="0.12673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.941831"
                                 y3="2.702873"
                                 z3="-0.820299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.194759"
                                 y3="3.563188"
                                 z3="0.671468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.161859"
                                 y3="-1.014843"
                                 z3="1.940234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.710225"
                                 y3="-2.32419"
                                 z3="-0.04575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.401616"
                                 y3="3.754283"
                                 z3="-0.043397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.107628"
                                 y3="-1.743945"
                                 z3="1.181102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-7.906304"
                                 y3="0.394151"
                                 z3="1.814358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-9.009847"
                                 y3="-0.600521"
                                 z3="-0.128782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.214281"
                                 y3="-2.344693"
                                 z3="-0.809643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.793855"
                                 y3="-4.599397"
                                 z3="0.122689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.895066"
                                 y3="-3.370482"
                                 z3="1.414302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.394475"
                                 y3="-3.985957"
                                 z3="0.659689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.070313"
                                 y3="1.42771"
                                 z3="-2.039859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.599961"
                                 y3="-1.254712"
                                 z3="1.325288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.699725"
                                 y3="0.654674"
                                 z3="-1.47304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.598856"
                                 y3="2.177685"
                                 z3="1.151638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.111734"
                                 y3="-0.301638"
                                 z3="2.066036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.073036"
                                 y3="-2.622992"
                                 z3="-1.462646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.565431"
                                 y3="1.652166"
                                 z3="-2.243297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.066376"
                                 y3="-1.034397"
                                 z3="1.139359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.7658"
                                 y3="1.35059"
                                 z3="-0.390244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.845512"
                                 y3="-0.148413"
                                 z3="-1.358367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.096995"
                                 y3="0.15901"
                                 z3="1.172386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.156784"
                                 y3="-1.254415"
                                 z3="0.055451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.534553"
                                 y3="-3.941283"
                                 z3="-2.088761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.866076"
                                 y3="2.877038"
                                 z3="-1.378855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.76662"
                                 y3="4.379123"
                                 z3="1.268962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.454108"
                                 y3="-0.565058"
                                 z3="2.896208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.43488"
                                 y3="-2.889796"
                                 z3="-0.64343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="7.136458"
                                 y3="-1.858204"
                                 z3="1.541428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.944032"
                                 y3="0.503402"
                                 z3="2.343697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-8.328597"
                                 y3="1.418901"
                                 z3="1.654375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-8.592627"
                                 y3="-0.15985"
                                 z3="2.479253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-9.694975"
                                 y3="-1.134132"
                                 z3="0.554607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-9.522194"
                                 y3="0.336987"
                                 z3="-0.463159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-8.848733"
                                 y3="-1.239295"
                                 z3="-1.014773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="3.651678"
                                 y3="5.638225"
                                 z3="0.532497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a47" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a59" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a30 a57" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a30 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 26 H 29 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">374.2830999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H29NO3/c1-19(28)25(20-7-5-4-6-8-20)26(21-9-13-23(29)14-10-21)22-11-15-24(16-12-22)30-18-17-27(2)3/h4-16,19,28-29H,17-18H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,29,30,28,25,26,17,18,15,16,12,13,23,24,19,20,21,22,7,9,10,8,27,14,5,6,4,1,3,2/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:59OOONC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s5;s6;s7;s8;s8;s2;s10;s10;s9;s9;s12s14;s13s14;s4;s2s21;s15;s16;s17;s18;s3s23s24;s25s26;s4;s4;s7;s11;s11;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s1;s23;s24;s25;s26;s28;s29;s29;s29;s30;s30;s30;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2399832 0.0638299 0.0543436</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= 28441 NPrTT= 144633 LenC2= 21414 LenP2D= 64010.</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= 358 RedAO= T EigKep= 5.34D-04 NBF= 358</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358</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= 332 332 332 332 332 MxSgAt= 59 MxSgA2= 59.</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">-1286.36661985389</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.51203633257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145416478677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.78662885612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.274592523550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.80873536298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022106506859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.82808017918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019344816201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.83226682055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004186641373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.83242669923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000159878676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.83244241161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015712384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.83244745536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005043744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.83245225763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004802270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.83245221189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000045737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.83245262950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000417610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.83245286442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000234924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.83245289087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.83245289221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.83245289224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.83245289230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</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">-1286.83245289</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.280259571163e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.410418783853e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.136546087982e+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">Keep J ints in memory in canonical form, NReq=2088312919.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      408768 IEndB=      408768 NGot=  2818572288 MDV=   753393330</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753393330 LenY=   753264725</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  64261 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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=    59.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     60 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=111111111</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= 2818571336 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="9">Keep J ints in memory in canonical form, NReq=2087921632.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 64261 NMatT0= 0 NMatD0= 1 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 0 Test12= 2.70D-14 1.00D-09 XBig12= 8.36D+02 1.47D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 177 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 1 Test12= 2.70D-14 1.00D-09 XBig12= 1.96D+02 2.05D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 2.70D-14 1.00D-09 XBig12= 6.61D-01 6.37D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 2.70D-14 1.00D-09 XBig12= 3.10D-04 1.18D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">112 vectors produced by pass 4 Test12= 2.70D-14 1.00D-09 XBig12= 4.56D-08 1.73D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 2.70D-14 1.00D-09 XBig12= 5.25D-12 2.20D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.70D-14 1.00D-09 XBig12= 2.60D-15 3.66D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.75D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 834 with 180 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 327.22 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">444.822 -11.535 315.001 2.226 6.571 221.826</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">713.441 -36.624 584.543 -17.719 20.239 443.284</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">PT7750.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  1 07:14:17 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="108">-18.79135 -18.79078 -18.74981 -13.99730 -9.96495 -9.96478 -9.95253 -9.94610 -9.92578 -9.91629 -9.91543 -9.91150 -9.90944 -9.90829 -9.90708 -9.90639 -9.90595 -9.90475 -9.90428 -9.90412 -9.90325 -9.90196 -9.89937 -9.89749 -9.89532 -9.89457 -9.89374 -9.89269 -9.88568 -9.88518 -0.96772 -0.96767 -0.91343 -0.84176 -0.78717 -0.77134 -0.76506 -0.73317 -0.70207 -0.68832 -0.67616 -0.67491 -0.66640 -0.65993 -0.65811 -0.64165 -0.63021 -0.59706 -0.57993 -0.55708 -0.55195 -0.54459 -0.53554 -0.53090 -0.52407 -0.51599 -0.48872 -0.48620 -0.47648 -0.45748 -0.44272 -0.43660 -0.43372 -0.42475 -0.42136 -0.41292 -0.40601 -0.40156 -0.39980 -0.39704 -0.39160 -0.38606 -0.38374 -0.37631 -0.37345 -0.37143 -0.36297 -0.35844 -0.35390 -0.35258 -0.35173 -0.34890 -0.33859 -0.33192 -0.32897 -0.32847 -0.32250 -0.31937 -0.31429 -0.31277 -0.30865 -0.30194 -0.29453 -0.29093 -0.28956 -0.28253 -0.27938 -0.27547 -0.26257 -0.23628 -0.22999 -0.22406 -0.21433 -0.21087 -0.20734 -0.19422 -0.17083 -0.16724</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="250">-0.06387 -0.04273 -0.03235 -0.02916 -0.02348 -0.01779 0.01937 0.03439 0.04262 0.05728 0.07245 0.08508 0.09270 0.09411 0.09802 0.10187 0.10412 0.10784 0.10860 0.11197 0.12173 0.12446 0.12714 0.13244 0.13321 0.13856 0.14072 0.14591 0.14894 0.15063 0.15166 0.15368 0.15637 0.15731 0.16283 0.16677 0.16819 0.17102 0.17509 0.18025 0.18318 0.18783 0.19066 0.19465 0.19858 0.20456 0.20569 0.20933 0.21123 0.21579 0.21962 0.22291 0.22428 0.23037 0.23539 0.23921 0.24365 0.24928 0.26138 0.26520 0.26834 0.27262 0.27713 0.28485 0.28724 0.28841 0.29601 0.29820 0.30048 0.30296 0.30747 0.31426 0.31650 0.32323 0.32620 0.32899 0.33656 0.33824 0.33985 0.34491 0.34574 0.35419 0.35619 0.36071 0.36381 0.36834 0.37204 0.37414 0.37675 0.37974 0.38293 0.38649 0.38885 0.39280 0.39667 0.40422 0.40617 0.41055 0.41279 0.41638 0.41923 0.42599 0.42932 0.42976 0.43489 0.44198 0.44529 0.45048 0.45516 0.45997 0.46432 0.46638 0.47218 0.47585 0.48545 0.48909 0.49490 0.50646 0.51034 0.51569 0.53346 0.54197 0.54880 0.56406 0.57318 0.57652 0.58538 0.59212 0.60540 0.61078 0.61454 0.62826 0.63150 0.63189 0.63743 0.64108 0.64574 0.65064 0.65558 0.66544 0.67365 0.68344 0.68849 0.70831 0.70911 0.71487 0.72251 0.73197 0.75288 0.76336 0.77680 0.78015 0.79727 0.80752 0.83476 0.83852 0.84770 0.85497 0.87609 0.88103 0.88998 0.89112 0.90876 0.91415 0.92185 0.92340 0.92921 0.93271 0.93864 0.94292 0.96026 0.96457 0.97707 0.98153 0.98911 1.00490 1.00956 1.01778 1.03782 1.04069 1.04679 1.05505 1.05737 1.06702 1.07686 1.08605 1.09535 1.10094 1.11536 1.12525 1.13024 1.13381 1.14169 1.15223 1.16924 1.17987 1.18997 1.19389 1.19995 1.20939 1.23019 1.23958 1.24438 1.25773 1.26652 1.28517 1.30437 1.31332 1.37755 1.38063 1.39755 1.43482 1.45049 1.47247 1.49351 1.51340 1.52939 1.72079 1.72858 1.81587 22.27812 22.40443 22.41875 22.49435 22.52024 22.54603 22.56455 22.57223 22.57875 22.58008 22.58560 22.58868 22.60616 22.62330 22.63924 22.64810 22.66783 22.68522 22.69571 22.71330 22.72165 22.73104 22.78948 22.79181 22.79854 22.81296 31.50977 41.52026 41.52250 41.57002</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="59">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="59">O O O N C C C C C C 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="59">-0.468580 -0.267411 -0.432174 -0.095761 0.262854 0.072715 -0.271975 0.277053 0.252371 0.296677 -0.723819 -0.371704 -0.425520 0.338201 -0.368517 -0.381539 -0.395489 -0.424799 -0.379495 -0.368950 -0.381049 -0.284711 -0.357978 -0.396538 -0.231767 -0.231572 0.273843 -0.249817 -0.613545 -0.614117 0.252913 0.202412 0.219584 0.255974 0.255958 0.244979 0.266680 0.251142 0.246796 0.304991 0.249316 0.249282 0.202740 0.225309 0.205515 0.223933 0.336630 0.250918 0.216396 0.221805 0.220774 0.223705 0.219324 0.193223 0.227048 0.222596 0.191105 0.229370 0.352697</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O N C C C C C C 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="30">-0.131950 -0.267411 -0.079478 -0.095761 0.262854 0.072715 -0.019062 0.277053 0.252371 0.296677 -0.045850 -0.115746 -0.180542 0.338201 -0.101837 -0.130396 -0.148692 -0.119808 -0.130179 -0.119668 0.047000 0.144736 -0.107060 -0.180142 -0.009962 -0.010798 0.273843 -0.026112 0.026049 0.028953</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">-1.71939232e+00 -6.94000054e-02 1.01648428e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.44821750e+02 -1.15354282e+01 3.15001121e+02 2.22559791e+00 6.57138396e+00 2.21826446e+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">-3.8769 -0.9263 -0.0007 -0.0004 0.0006 2.7726 11.7105 15.0875 25.6358</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="171">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="171">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="171">9.9550 15.0650 25.5941 38.4030 40.1172 48.5734 54.4226 56.5650 68.6953 70.9161 86.2869 98.7865 127.7206 130.5501 150.8720 159.9308 176.6791 189.7404 197.2107 211.3449 218.3949 224.2651 234.5378 244.6082 255.3946 271.0338 287.6096 301.9692 326.7837 349.9779 355.0657 369.2229 394.8679 397.9522 408.3925 412.8845 415.8813 426.5757 435.2585 464.7328 488.5946 512.3159 519.2697 532.2058 568.2735 582.3460 607.4833 615.3603 632.3956 635.2328 668.1544 696.0584 707.5167 724.0315 746.6876 762.7537 778.8963 783.2257 804.7357 808.5969 813.8053 828.3331 831.9199 839.5735 841.2899 848.7336 860.2206 892.9589 929.8640 938.2247 947.2166 963.9385 969.6261 971.8928 977.8693 983.9336 988.4494 998.8462 1002.7072 1005.8725 1025.5173 1033.4844 1034.8687 1039.2895 1058.8771 1062.0882 1081.1136 1088.0030 1094.5380 1094.7530 1105.9031 1115.2786 1139.1220 1144.4455 1166.8886 1168.7490 1171.4119 1179.0281 1183.5133 1190.7738 1205.7579 1226.6468 1248.4866 1248.8338 1268.8270 1276.3815 1292.5710 1296.3343 1304.9308 1309.9086 1315.3510 1321.1655 1331.7393 1356.7097 1366.6644 1369.5586 1379.8859 1383.3679 1391.3181 1416.9367 1419.6002 1423.3918 1430.4926 1442.9414 1460.3115 1463.4726 1468.2285 1471.2907 1471.8004 1476.4764 1476.7944 1483.9977 1486.2678 1495.5007 1499.2495 1566.9644 1570.8090 1581.3923 1591.0739 1604.8462 1615.0730 1619.3913 2854.9631 2864.6201 2892.6305 2968.4596 2973.0515 3019.2411 3021.3355 3027.2127 3031.0153 3057.8590 3061.8468 3080.1587 3084.5194 3096.0541 3109.5451 3118.1226 3126.6100 3127.4041 3139.9143 3141.9745 3145.5015 3152.7749 3156.7547 3159.4351 3166.5341 3173.8711 3174.2887 3540.6375 3578.8454</array>
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                  <bond atomRefs2="a3 a59" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a30 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">374.2830999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H29NO3/c1-19(28)25(20-7-5-4-6-8-20)26(21-9-13-23(29)14-10-21)22-11-15-24(16-12-22)30-18-17-27(2)3/h4-16,19,28-29H,17-18H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,29,30,28,25,26,17,18,15,16,12,13,23,24,19,20,21,22,7,9,10,8,27,14,5,6,4,1,3,2/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:59OOONC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s5;s6;s7;s8;s8;s2;s10;s10;s9;s9;s12s14;s13s14;s4;s2s21;s15;s16;s17;s18;s3s23s24;s25s26;s4;s4;s7;s11;s11;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s1;s23;s24;s25;s26;s28;s29;s29;s29;s30;s30;s30;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
