<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000051034</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-May-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="-5.2653"
                        y3="-0.5740"
                        z3="0.8254"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.8229"
                        y3="1.7565"
                        z3="-0.8922"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.3133"
                        y3="0.4174"
                        z3="0.1110"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-8.3234"
                        y3="-2.4887"
                        z3="-0.3240"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-6.9244"
                        y3="-2.2000"
                        z3="0.2439"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-6.5814"
                        y3="-0.7164"
                        z3="0.3055"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-8.4607"
                        y3="-2.0539"
                        z3="-1.7837"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-9.3847"
                        y3="-1.7868"
                        z3="0.5264"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.5521"
                        y3="0.5194"
                        z3="0.4091"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.1664"
                        y3="0.4462"
                        z3="0.3244"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.8780"
                        y3="0.9095"
                        z3="1.0394"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.4406"
                        y3="1.5595"
                        z3="-0.0991"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.0832"
                        y3="0.4948"
                        z3="-0.0258"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.8473"
                        y3="0.6361"
                        z3="-0.3332"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.2217"
                        y3="1.6913"
                        z3="0.0756"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.2626"
                        y3="0.9803"
                        z3="0.8855"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.0476"
                        y3="0.2211"
                        z3="-1.3980"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.6630"
                        y3="0.1504"
                        z3="-1.2440"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.1055"
                        y3="2.7388"
                        z3="-0.4355"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.4960"
                        y3="2.8048"
                        z3="-0.3480"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.2909"
                        y3="0.7096"
                        z3="-0.4941"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.9908"
                        y3="1.4910"
                        z3="-0.1907"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.2747"
                        y3="1.2831"
                        z3="2.3540"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.1899"
                        y3="-0.4458"
                        z3="-0.1949"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.6269"
                        y3="-1.6195"
                        z3="0.2486"/>
                  <atom elementType="C"
                        id="a26"
                        x3="7.5442"
                        y3="-0.2885"
                        z3="-0.3749"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.4663"
                        y3="-2.6979"
                        z3="0.5283"/>
                  <atom elementType="C"
                        id="a28"
                        x3="8.3837"
                        y3="-1.3668"
                        z3="-0.0953"/>
                  <atom elementType="C"
                        id="a29"
                        x3="7.8447"
                        y3="-2.5715"
                        z3="0.3563"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-8.4911"
                        y3="-3.5715"
                        z3="-0.2692"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.1677"
                        y3="-2.7216"
                        z3="-0.3565"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.8386"
                        y3="-2.6282"
                        z3="1.2512"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.6497"
                        y3="-0.3021"
                        z3="-0.7067"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.2672"
                        y3="-0.1827"
                        z3="0.9708"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.6665"
                        y3="-2.4929"
                        z3="-2.3964"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-9.4200"
                        y3="-2.3918"
                        z3="-2.1912"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-8.4228"
                        y3="-0.9664"
                        z3="-1.8998"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-9.2562"
                        y3="-2.0187"
                        z3="1.5889"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-9.3686"
                        y3="-0.6993"
                        z3="0.4031"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-10.3844"
                        y3="-2.1277"
                        z3="0.2344"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.6711"
                        y3="-0.4837"
                        z3="0.5918"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.2993"
                        y3="1.7945"
                        z3="0.1574"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.8910"
                        y3="1.3047"
                        z3="1.7121"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.4923"
                        y3="-0.0495"
                        z3="-2.3521"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.0483"
                        y3="-0.1749"
                        z3="-2.0791"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.5537"
                        y3="3.6150"
                        z3="-0.7658"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.0127"
                        y3="3.7253"
                        z3="-0.6035"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.4685"
                        y3="2.4042"
                        z3="-0.5338"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.0394"
                        y3="1.4380"
                        z3="3.1229"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.7046"
                        y3="2.2130"
                        z3="2.2605"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.6136"
                        y3="0.4887"
                        z3="2.7162"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.5610"
                        y3="-1.7556"
                        z3="0.3945"/>
                  <atom elementType="H"
                        id="a53"
                        x3="7.9868"
                        y3="0.6387"
                        z3="-0.7250"/>
                  <atom elementType="H"
                        id="a54"
                        x3="6.0471"
                        y3="-3.6361"
                        z3="0.8800"/>
                  <atom elementType="H"
                        id="a55"
                        x3="9.4572"
                        y3="-1.2687"
                        z3="-0.2291"/>
                  <atom elementType="H"
                        id="a56"
                        x3="8.4984"
                        y3="-3.4111"
                        z3="0.5739"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a40" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
               </bondArray>
               <formula concise="C 26 H 27 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">358.2836999999997</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/C26H27NO2/c1-19(2)14-15-29-24-11-7-8-21(17-24)18-27-25-13-12-23(16-20(25)3)26(28)22-9-5-4-6-10-22/h4-13,16-19H,14-15H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,23,29,27,28,20,19,25,26,15,17,18,5,6,16,10,22,4,11,12,24,14,9,13,21,3,2,1/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.1/rA:56OO1N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s1;s9;;s10;s3s11;;s9;s11s14;s14;s13s17;s12;s15s19;s2s14;s3s12;s11;s21;s24;s24;s25;s26;s27s28;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s15;s16;s17;s18;s19;s20;s22;s23;s23;s23;s25;s26;s27;s28;s29;/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-19582.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=000051034.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000051034</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 14 15 15 16 17 17 18 19 19 20 21 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">6 9 21 13 22 5 7 8 30 6 31 32 33 34 35 36 37 38 39 40 10 15 12 41 13 16 23 19 22 18 16 17 21 20 42 43 18 44 45 20 46 47 24 48 49 50 51 25 26 27 52 28 53 29 54 29 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.4222 1.3702 1.24 1.4053 1.3049 1.5372 1.5293 1.5304 1.0971 1.524 1.0978 1.0979 1.0958 1.0944 1.0949 1.0957 1.0943 1.0951 1.0946 1.0958 1.3902 1.3903 1.3948 1.087 1.3922 1.3949 1.4939 1.395 1.4543 1.3924 1.3948 1.3948 1.4544 1.395 1.0856 1.0878 1.3949 1.0869 1.0868 1.3948 1.0869 1.0861 1.4942 1.1065 1.0954 1.0947 1.0951 1.3752 1.3752 1.3949 1.0844 1.3949 1.0854 1.3948 1.0861 1.3949 1.0862 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">6 13 5 5 5 7 7 8 4 4 4 6 6 31 1 1 1 5 5 33 4 4 4 35 35 36 4 4 4 38 38 39 1 1 10 9 9 12 13 13 16 10 10 19 3 3 11 16 16 17 9 9 20 11 11 14 14 14 18 13 13 17 12 12 20 15 15 19 2 2 14 3 3 12 11 11 11 49 49 50 21 21 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">9 22 7 8 30 8 30 30 6 31 32 31 32 32 5 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 10 15 15 12 41 41 16 23 23 19 22 22 11 18 18 17 21 21 20 42 42 14 43 43 18 44 44 17 45 45 20 46 46 19 47 47 14 24 24 12 48 48 49 50 51 50 51 51 25 26 26 27 52 52 28 53 53 29 54 54 29 55 55 28 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">116.7759 116.624 112.392 109.8585 107.8198 109.7386 108.3352 108.5965 113.7404 109.6353 109.6834 109.2394 108.9663 105.2248 108.6946 110.9454 107.9885 108.4627 110.9938 109.7599 110.794 110.2384 112.3772 107.6559 108.2972 107.2976 111.1393 112.5115 109.9921 108.5398 107.4399 107.0061 119.69 119.6578 120.6523 119.6783 118.9627 121.359 119.8254 121.1458 119.0288 119.9966 120.0175 119.9859 120.6121 119.0342 120.3536 120.0051 120.0175 119.9774 119.6776 122.6918 117.6056 119.9971 120.3105 119.6923 119.9926 120.6392 119.3682 119.8261 120.7169 119.457 120.0022 120.8515 119.1462 119.993 120.0308 119.9749 120.2681 117.323 122.4089 122.8061 120.373 116.821 111.7847 110.3391 110.6967 107.6601 106.968 109.2714 118.5683 118.5446 122.8872 118.5627 123.5664 117.8709 118.5567 122.7844 118.6589 119.9926 120.0321 119.9754 119.9982 120.0186 119.9832 120.0027 120.0022 119.9952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="135">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="135">9 9 9 6 6 22 22 13 13 7 7 7 8 8 8 30 30 30 5 5 5 8 8 8 30 30 30 5 5 5 7 7 7 30 30 30 4 4 4 31 31 31 32 32 32 1 1 15 15 1 1 10 10 9 9 41 41 16 16 23 23 13 13 23 23 13 13 13 16 16 16 10 10 22 22 10 10 19 19 3 3 11 11 17 17 21 21 16 16 21 21 16 16 17 17 9 9 42 42 14 14 44 44 12 12 46 46 2 2 14 14 21 21 26 26 21 21 25 25 24 24 52 52 24 24 53 53 25 25 54 54 26 26 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="135">1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="135">6 6 6 9 9 13 13 22 22 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 23 23 23 23 23 23 19 19 19 19 22 22 22 22 18 18 18 18 16 16 16 16 17 17 17 17 21 21 21 21 20 20 20 20 18 18 18 18 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="135">5 33 34 10 15 11 18 12 48 6 31 32 6 31 32 6 31 32 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 1 33 34 1 33 34 1 33 34 12 41 12 41 20 42 20 42 19 22 19 22 3 18 3 18 14 43 14 43 49 50 51 49 50 51 20 46 20 46 3 48 3 48 17 45 17 45 11 43 11 43 18 44 18 44 2 24 2 24 19 47 19 47 13 45 13 45 15 47 15 47 25 26 25 26 27 52 27 52 28 53 28 53 29 54 29 54 29 55 29 55 28 56 28 56 27 56 27 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="135">150.6752 31.4987 -88.8253 -150.0058 29.9976 90.0025 -89.9947 179.9506 -0.0552 63.9741 -58.6494 -173.7211 -58.5172 178.8592 63.7875 -176.6977 60.6788 -54.3929 53.5673 172.6313 -67.7321 176.1264 -64.8096 54.827 -65.4596 53.6045 173.241 -51.3434 70.6128 -170.199 -175.3926 -53.4364 65.7518 66.3552 -171.6886 -52.5003 -179.1592 -58.4393 62.2169 -56.3183 64.4016 -174.9421 58.1413 178.8613 -60.4825 -179.9845 0.0068 0.0122 -179.9965 179.9863 1.8488 -0.0103 -178.1478 -0.0163 -179.9862 179.9926 0.0227 179.9992 -0.0036 0.0031 -179.9998 0.0007 179.9088 179.9969 -0.095 171.3647 -68.8617 52.2239 -8.6315 111.1421 -127.7723 0.0187 179.9135 179.9886 -0.1165 -0.0863 179.9193 179.9437 -0.0507 -179.9961 -0.056 0.0066 179.9468 -0.0008 -179.9095 -179.9925 0.0988 0.0038 179.9996 179.9956 -0.0086 -89.9896 89.9957 90.0187 -89.9961 0.0125 -179.5855 178.2438 -1.3543 -0.0067 -179.9476 179.9974 0.0565 -0.0168 179.5815 -179.9134 -0.3152 179.9849 0.0001 -0.0007 -179.9855 -179.9793 0.0074 0.0049 179.9916 179.9818 -0.0127 -0.0024 -179.9969 -0.0051 179.9947 -179.9926 0.0073 0.0001 -179.998 179.9948 -0.0033 0.003 -179.9915 -179.9968 0.0086 -0.0004 179.9941 179.9977 -0.0078</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="135">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">301</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">336</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">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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= 26106 NPrTT= 133045 LenC2= 17702 LenP2D= 53344.</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= 344 RedAO= T EigKep= 5.31D-04 NBF= 344</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344</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 24 out of a maximum of 301</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=""
                            size="162">0.00103 0.00310 0.00369 0.00384 0.00455 0.00472 0.00752 0.01197 0.01352 0.01603 0.01640 0.01842 0.01921 0.02006 0.02102 0.02117 0.02143 0.02148 0.02155 0.02157 0.02157 0.02158 0.02162 0.02165 0.02167 0.02172 0.02184 0.02187 0.02193 0.02198 0.02209 0.02216 0.02229 0.02276 0.02333 0.02374 0.02470 0.02948 0.03252 0.03388 0.03564 0.03716 0.04361 0.04831 0.04857 0.04924 0.05443 0.05455 0.05495 0.05538 0.05554 0.05879 0.07156 0.07314 0.08665 0.11184 0.12433 0.13555 0.14499 0.15735 0.15862 0.15923 0.15969 0.15994 0.15998 0.15999 0.15999 0.16000 0.16001 0.16002 0.16004 0.16005 0.16012 0.16014 0.16022 0.16037 0.16044 0.16089 0.16115 0.16245 0.17474 0.17928 0.21447 0.21958 0.21985 0.22003 0.22092 0.22198 0.22459 0.22672 0.23296 0.23427 0.23573 0.23672 0.23900 0.24691 0.24827 0.24958 0.25027 0.25470 0.25625 0.26847 0.28832 0.29461 0.29678 0.30011 0.30610 0.32139 0.33003 0.33163 0.33923 0.33942 0.34015 0.34060 0.34155 0.34179 0.34192 0.34213 0.34234 0.34251 0.34266 0.34314 0.34342 0.34488 0.35032 0.35082 0.35165 0.35182 0.35186 0.35250 0.35256 0.35268 0.35273 0.35319 0.35409 0.35605 0.36463 0.37691 0.39233 0.39442 0.42376 0.42523 0.42618 0.43017 0.43444 0.43493 0.45323 0.46130 0.46266 0.46454 0.46478 0.46590 0.46698 0.46849 0.47250 0.47624 0.47716 0.50207 0.52324 0.54848 0.66529 0.87455</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.55264682D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00142791 0.00000248 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000224 0.00000001 0.00000001</array>
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                  <module cmlx:templateRef="l103.deltas">
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                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
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                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
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                        <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">-1.325559e-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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 14 15 15 16 17 17 18 19 19 20 21 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">6 9 21 13 22 5 7 8 30 6 31 32 33 34 35 36 37 38 39 40 10 15 12 41 13 16 23 19 22 18 16 17 21 20 42 43 18 44 45 20 46 47 24 48 49 50 51 25 26 27 52 28 53 29 54 29 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.4783 1.4003 1.2742 1.4123 1.3092 1.5556 1.549 1.549 1.1099 1.532 1.1071 1.1071 1.1088 1.1088 1.1061 1.1056 1.1066 1.1061 1.1066 1.1056 1.4122 1.4222 1.4161 1.0937 1.436 1.4067 1.514 1.4246 1.4733 1.4251 1.423 1.4213 1.4979 1.414 1.0937 1.0957 1.4057 1.0946 1.0961 1.4079 1.0963 1.0954 1.5062 1.1112 1.1029 1.1066 1.1049 1.4214 1.421 1.4125 1.0949 1.409 1.0951 1.4141 1.0957 1.4164 1.0956 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">6 13 5 5 5 7 7 8 4 4 4 6 6 31 1 1 1 5 5 33 4 4 4 35 35 36 4 4 4 38 38 39 1 1 10 9 9 12 13 13 16 10 10 19 3 3 11 16 16 17 9 9 20 11 11 14 14 14 18 13 13 17 12 12 20 15 15 19 2 2 14 3 3 12 11 11 11 49 49 50 21 21 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">9 22 7 8 30 8 30 30 6 31 32 31 32 32 5 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 10 15 15 12 41 41 16 23 23 19 22 22 11 18 18 17 21 21 20 42 42 14 43 43 18 44 44 17 45 45 20 46 46 19 47 47 14 24 24 12 48 48 49 50 51 50 51 51 25 26 26 27 52 52 28 53 53 29 54 54 29 55 55 28 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">118.153 122.4997 112.5469 112.4686 105.7445 111.0713 107.3032 107.2821 114.6986 109.4484 109.3618 108.1007 108.0622 106.8765 106.0979 109.2337 109.2159 111.586 111.6847 108.948 111.2909 110.7076 111.5929 107.8889 107.8925 107.29 111.3011 111.6296 110.7061 107.8742 107.8891 107.2599 115.4679 124.3037 120.2284 120.0769 120.1479 119.7752 118.2831 119.9701 121.734 119.8241 121.1443 119.0314 118.371 121.7096 119.803 118.729 118.2233 122.9731 119.3684 121.0798 119.5518 122.2805 119.9876 117.7318 120.1243 120.118 119.7322 120.762 119.1167 120.0886 119.7098 119.8486 120.4415 120.7923 119.2 120.0077 120.0366 119.3852 120.5782 122.7323 121.5219 115.7339 111.2084 111.2374 110.546 107.9953 109.4068 106.2886 122.6585 118.094 119.118 120.2868 119.8782 119.798 120.5367 118.258 121.2031 120.1658 119.8127 120.0204 120.0292 119.9675 120.0023 119.8451 120.0595 120.093</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="134">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="134">9 9 9 6 6 22 22 13 13 7 7 7 8 8 8 30 30 30 5 5 5 8 8 8 30 30 30 5 5 5 7 7 7 30 30 30 4 4 4 31 31 31 32 32 32 1 1 15 15 1 1 10 10 9 9 41 41 16 16 23 23 13 13 23 23 13 13 13 16 16 16 10 10 22 22 10 10 19 19 3 3 11 11 17 17 21 21 16 16 21 21 16 16 17 17 9 9 42 42 14 14 44 44 12 12 46 46 2 2 14 14 21 21 26 26 21 21 25 25 24 24 52 52 24 24 53 53 25 25 54 54 26 26 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="134">1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="134">6 6 6 9 9 13 13 22 22 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 23 23 23 23 23 23 19 19 19 19 22 22 22 22 18 18 18 18 16 16 16 16 17 17 17 17 21 21 21 21 20 20 20 20 18 18 18 18 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="134">5 33 34 10 15 11 18 12 48 6 31 32 6 31 32 6 31 32 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 1 33 34 1 33 34 1 33 34 12 41 12 41 20 42 20 42 19 22 19 22 3 18 3 18 14 43 14 43 49 50 51 49 50 51 20 46 20 46 3 48 3 48 17 45 17 45 11 43 11 43 18 44 18 44 2 24 2 24 19 47 19 47 13 45 13 45 15 47 15 47 25 26 25 26 27 52 27 52 28 53 28 53 29 54 29 54 29 55 29 55 28 56 28 56 27 56 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="134">-179.8832 59.7033 -59.3619 179.5593 -0.4337 139.1719 -44.7594 174.31 -6.9972 62.643 -59.0296 -175.8 -63.7249 174.6025 57.8321 179.4923 57.8197 -58.9507 52.4979 172.4818 -68.0901 179.6133 -60.4027 59.0253 -63.4192 56.5647 175.9928 -52.0373 68.5596 -172.0272 -179.1956 -58.5987 60.8145 63.824 -175.5791 -56.1659 178.9793 -62.1452 60.0712 -58.616 60.2595 -177.5241 56.7154 175.5909 -62.1927 -179.9971 -0.0259 -0.0038 179.9674 -179.9904 -0.0124 0.0169 179.9949 -0.0324 -179.897 179.9963 0.1317 177.0283 0.8825 -4.25 179.6041 -1.5846 178.3123 179.7175 -0.3857 169.0582 -70.522 47.3184 -12.2654 108.1544 -134.0053 0.0555 179.9411 179.923 -0.1915 -2.1435 179.0936 177.9908 -0.7721 -175.7576 2.1659 0.2559 178.1794 1.1198 -178.7793 178.0744 -1.8247 0.0713 178.2286 -176.73 1.4273 -24.3647 155.584 152.4519 -27.5994 0.0065 -179.9775 -179.9719 0.0441 -0.7382 -178.6417 -178.9026 3.1939 -0.0426 179.9413 -179.9275 0.0564 147.7558 -28.0659 -32.1932 151.9851 -176.3363 1.4464 -0.5555 177.2271 177.4113 -2.0583 1.4376 -178.032 -0.6395 178.9803 -178.424 1.1959 -1.1214 179.2437 178.3324 -1.3026 0.9664 -179.5971 -178.6526 0.7839 -0.0886 -179.525 179.5462</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="134">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-5.2653"
                                 y3="-0.5740"
                                 z3="0.8254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.8229"
                                 y3="1.7565"
                                 z3="-0.8922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.3133"
                                 y3="0.4174"
                                 z3="0.1110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-8.3234"
                                 y3="-2.4887"
                                 z3="-0.3240">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-6.9244"
                                 y3="-2.2000"
                                 z3="0.2439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-6.5814"
                                 y3="-0.7164"
                                 z3="0.3055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-8.4607"
                                 y3="-2.0539"
                                 z3="-1.7837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-9.3847"
                                 y3="-1.7868"
                                 z3="0.5264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.5521"
                                 y3="0.5194"
                                 z3="0.4091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.1664"
                                 y3="0.4462"
                                 z3="0.3244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.8780"
                                 y3="0.9095"
                                 z3="1.0394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.4406"
                                 y3="1.5595"
                                 z3="-0.0991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.0832"
                                 y3="0.4948"
                                 z3="-0.0258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.8473"
                                 y3="0.6361"
                                 z3="-0.3332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.2217"
                                 y3="1.6913"
                                 z3="0.0756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.2626"
                                 y3="0.9803"
                                 z3="0.8855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.0476"
                                 y3="0.2211"
                                 z3="-1.3980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.6630"
                                 y3="0.1504"
                                 z3="-1.2440">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.1055"
                                 y3="2.7388"
                                 z3="-0.4355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.4960"
                                 y3="2.8048"
                                 z3="-0.3480">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.2909"
                                 y3="0.7096"
                                 z3="-0.4941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.9908"
                                 y3="1.4910"
                                 z3="-0.1907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.2747"
                                 y3="1.2831"
                                 z3="2.3540">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.1899"
                                 y3="-0.4458"
                                 z3="-0.1949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.6269"
                                 y3="-1.6195"
                                 z3="0.2486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.5442"
                                 y3="-0.2885"
                                 z3="-0.3749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.4663"
                                 y3="-2.6979"
                                 z3="0.5283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="8.3837"
                                 y3="-1.3668"
                                 z3="-0.0953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="7.8447"
                                 y3="-2.5715"
                                 z3="0.3563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-8.4911"
                                 y3="-3.5715"
                                 z3="-0.2692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.1677"
                                 y3="-2.7216"
                                 z3="-0.3565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.8386"
                                 y3="-2.6282"
                                 z3="1.2512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.6497"
                                 y3="-0.3021"
                                 z3="-0.7067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.2672"
                                 y3="-0.1827"
                                 z3="0.9708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.6665"
                                 y3="-2.4929"
                                 z3="-2.3964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-9.4200"
                                 y3="-2.3918"
                                 z3="-2.1912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-8.4228"
                                 y3="-0.9664"
                                 z3="-1.8998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-9.2562"
                                 y3="-2.0187"
                                 z3="1.5889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-9.3686"
                                 y3="-0.6993"
                                 z3="0.4031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-10.3844"
                                 y3="-2.1277"
                                 z3="0.2344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.6711"
                                 y3="-0.4837"
                                 z3="0.5918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.2993"
                                 y3="1.7945"
                                 z3="0.1574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.8910"
                                 y3="1.3047"
                                 z3="1.7121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.4923"
                                 y3="-0.0495"
                                 z3="-2.3521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.0483"
                                 y3="-0.1749"
                                 z3="-2.0791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.5537"
                                 y3="3.6150"
                                 z3="-0.7658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.0127"
                                 y3="3.7253"
                                 z3="-0.6035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.4685"
                                 y3="2.4042"
                                 z3="-0.5338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.0394"
                                 y3="1.4380"
                                 z3="3.1229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.7046"
                                 y3="2.2130"
                                 z3="2.2605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.6136"
                                 y3="0.4887"
                                 z3="2.7162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.5610"
                                 y3="-1.7556"
                                 z3="0.3945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="7.9868"
                                 y3="0.6387"
                                 z3="-0.7250">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.0471"
                                 y3="-3.6361"
                                 z3="0.8800">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="9.4572"
                                 y3="-1.2687"
                                 z3="-0.2291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="8.4984"
                                 y3="-3.4111"
                                 z3="0.5739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a8 a40" order="S"/>
                           <bond atomRefs2="a8 a38" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a41" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 26 H 27 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">358.2836999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H27NO2/c1-19(2)14-15-29-24-11-7-8-21(17-24)18-27-25-13-12-23(16-20(25)3)26(28)22-9-5-4-6-10-22/h4-13,16-19H,14-15H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,23,29,27,28,20,19,25,26,15,17,18,5,6,16,10,22,4,11,12,24,14,9,13,21,3,2,1/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.1/rA:56OO1N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s1;s9;;s10;s3s11;;s9;s11s14;s14;s13s17;s12;s15s19;s2s14;s3s12;s11;s21;s24;s24;s25;s26;s27s28;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s15;s16;s17;s18;s19;s20;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4054776 0.0425978 0.0402558</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="98">-9.95191 -9.94700 -9.93107 -9.91939 -9.91271 -9.91056 -9.90964 -9.90920 -9.90910 -9.90823 -9.90705 -9.90702 -9.90656 -9.90521 -9.90377 -9.90277 -9.90258 -9.90234 -9.90106 -9.89979 -9.89094 -9.88354 -9.88237 -9.88186 -0.99090 -0.95885 -0.87446 -0.79998 -0.79663 -0.78492 -0.74894 -0.72131 -0.70692 -0.70089 -0.69949 -0.68788 -0.67988 -0.65821 -0.62660 -0.62143 -0.61330 -0.59142 -0.57951 -0.56266 -0.55426 -0.54920 -0.53901 -0.51954 -0.49950 -0.49868 -0.48476 -0.47474 -0.46652 -0.45012 -0.44209 -0.43946 -0.43020 -0.42271 -0.41138 -0.41045 -0.40552 -0.39602 -0.39136 -0.38931 -0.38611 -0.38287 -0.38226 -0.37481 -0.37120 -0.36604 -0.36271 -0.35940 -0.35193 -0.34497 -0.34014 -0.33452 -0.33021 -0.32657 -0.32374 -0.31935 -0.31738 -0.31245 -0.30795 -0.30422 -0.30000 -0.29427 -0.28935 -0.28508 -0.27825 -0.26021 -0.25510 -0.23853 -0.23402 -0.22752 -0.22234 -0.20232 -0.19973 -0.18584</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="241">-0.08969 -0.08557 -0.04279 -0.03407 -0.03146 -0.02604 0.00196 0.00318 0.06212 0.08008 0.08241 0.09051 0.09668 0.10112 0.10170 0.10388 0.10985 0.11259 0.11535 0.11788 0.12611 0.13111 0.13271 0.13738 0.13971 0.14154 0.14227 0.14911 0.14980 0.15296 0.15488 0.15670 0.15838 0.16481 0.16790 0.17226 0.17488 0.17732 0.18788 0.19060 0.19351 0.19965 0.20325 0.20495 0.21009 0.21283 0.21857 0.22049 0.22293 0.22626 0.23036 0.23834 0.24170 0.24715 0.25100 0.25339 0.25691 0.26029 0.26286 0.26784 0.27294 0.27963 0.28247 0.28786 0.29085 0.29629 0.30121 0.30286 0.30753 0.31145 0.31647 0.31838 0.32209 0.32802 0.33325 0.33663 0.34285 0.34583 0.34799 0.35223 0.35534 0.35832 0.36126 0.36223 0.36847 0.37313 0.37643 0.37890 0.38301 0.38661 0.39046 0.39343 0.39655 0.40135 0.40236 0.40737 0.40804 0.41256 0.41908 0.42263 0.42440 0.42653 0.43251 0.43874 0.44287 0.45133 0.45362 0.46039 0.46695 0.47111 0.47274 0.47766 0.47939 0.48643 0.49810 0.50271 0.50436 0.50655 0.51003 0.52595 0.52665 0.53287 0.54143 0.55139 0.55315 0.56028 0.57890 0.58201 0.59082 0.60761 0.61724 0.62777 0.63650 0.64589 0.65412 0.65734 0.66302 0.66602 0.67259 0.68495 0.68879 0.69133 0.70686 0.71348 0.73471 0.74136 0.74451 0.75203 0.77078 0.81417 0.83281 0.83824 0.84894 0.85207 0.86140 0.87526 0.88077 0.88849 0.91008 0.91639 0.92525 0.93136 0.94176 0.94771 0.95113 0.95826 0.96384 0.96872 0.98865 0.99513 1.00557 1.00842 1.02329 1.03506 1.03830 1.04222 1.05710 1.05929 1.07298 1.07631 1.08314 1.09879 1.10798 1.11199 1.12230 1.13152 1.13715 1.14187 1.16297 1.16936 1.18879 1.19199 1.19857 1.20447 1.22263 1.23056 1.27867 1.28741 1.30099 1.31003 1.31982 1.33510 1.34000 1.34679 1.38735 1.40013 1.47370 1.48395 1.51728 1.53459 1.71335 1.80680 22.27245 22.32429 22.41744 22.48811 22.52270 22.52709 22.54876 22.55866 22.56562 22.56892 22.59464 22.61500 22.62858 22.64153 22.64990 22.65107 22.68034 22.68355 22.68627 22.69856 22.71520 22.71874 22.73058 22.80132 22.80714 22.83236 31.56085 41.56364 41.58095</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="344">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</array>
                     <array dataType="xsd:string"
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                                 x3="-5.01631"
                                 y3="1.281148"
                                 z3="-1.47938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.043112"
                                 y3="0.268603"
                                 z3="2.028926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.450567"
                                 y3="0.337864"
                                 z3="-0.383201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.068144"
                                 y3="0.471993"
                                 z3="-0.599639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.781748"
                                 y3="2.244209"
                                 z3="-1.794255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.157983"
                                 y3="2.223936"
                                 z3="-2.090711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.422821"
                                 y3="0.161279"
                                 z3="1.247813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.802928"
                                 y3="1.338692"
                                 z3="-0.568998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.689986"
                                 y3="0.405978"
                                 z3="3.006387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.388785"
                                 y3="-0.412537"
                                 z3="0.244613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.032579"
                                 y3="-1.454674"
                                 z3="-0.6539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.730868"
                                 y3="0.053974"
                                 z3="0.265317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.999671"
                                 y3="-2.008699"
                                 z3="-1.521575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="8.690335"
                                 y3="-0.486654"
                                 z3="-0.613526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="8.326658"
                                 y3="-1.520184"
                                 z3="-1.511215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-8.988004"
                                 y3="-2.92362"
                                 z3="1.256142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.695221"
                                 y3="-2.766619"
                                 z3="0.4112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.960211"
                                 y3="-1.633429"
                                 z3="1.756046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.849488"
                                 y3="-0.878269"
                                 z3="-1.238076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.145929"
                                 y3="0.277923"
                                 z3="0.115674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-8.616813"
                                 y3="-3.322466"
                                 z3="-1.216279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-10.270184"
                                 y3="-2.744672"
                                 z3="-0.856219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-9.071906"
                                 y3="-1.625548"
                                 z3="-1.553243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-9.254887"
                                 y3="-0.557669"
                                 z3="2.124358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-9.463699"
                                 y3="0.026422"
                                 z3="0.446672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-10.653939"
                                 y3="-1.096804"
                                 z3="1.150071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.686035"
                                 y3="-0.36278"
                                 z3="0.460933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.082113"
                                 y3="1.283279"
                                 z3="-1.724854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.454143"
                                 y3="0.208387"
                                 z3="3.042772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.136628"
                                 y3="0.343487"
                                 z3="-1.236076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.674867"
                                 y3="0.529131"
                                 z3="-1.621136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.121664"
                                 y3="2.978513"
                                 z3="-2.270725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.575774"
                                 y3="2.94437"
                                 z3="-2.80233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.215361"
                                 y3="2.108183"
                                 z3="-1.114375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.191581"
                                 y3="0.116272"
                                 z3="3.944884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.259718"
                                 y3="1.415892"
                                 z3="3.146343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-0.163084"
                                 y3="-0.271452"
                                 z3="2.821797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.013409"
                                 y3="-1.854879"
                                 z3="-0.648539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="7.9974"
                                 y3="0.834456"
                                 z3="0.985738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.720652"
                                 y3="-2.823176"
                                 z3="-2.199255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="9.719504"
                                 y3="-0.111382"
                                 z3="-0.598142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="9.073995"
                                 y3="-1.946819"
                                 z3="-2.189824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a8 a38" order="S"/>
                           <bond atomRefs2="a8 a40" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a41" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 26 H 27 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">358.2836999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H27NO2/c1-19(2)14-15-29-24-11-7-8-21(17-24)18-27-25-13-12-23(16-20(25)3)26(28)22-9-5-4-6-10-22/h4-13,16-19H,14-15H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,23,29,27,28,20,19,25,26,15,17,18,5,6,16,10,22,4,11,12,24,14,9,13,21,3,2,1/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.1/rA:56OO1N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s1;s9;;s10;s3s11;;s9;s11s14;s14;s13s17;s12;s15s19;s2s14;s3s12;s11;s21;s24;s24;s25;s26;s27s28;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s15;s16;s17;s18;s19;s20;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4123317 0.0391851 0.0388592</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= 308 308 308 309 310 MxSgAt= 56 MxSgA2= 56.</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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= 26106 NPrTT= 133045 LenC2= 17376 LenP2D= 52192.</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= 344 RedAO= T EigKep= 5.14D-04 NBF= 344</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344</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= 303 304 304 304 305 MxSgAt= 56 MxSgA2= 56.</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">-1209.98373450669</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.11173272558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127998218889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.37417713502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.262444409444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.97358435588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.400592779141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.04494764245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.071363286571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.45227990677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.407332264316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.48893169827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036651791505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.49681971598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007888017713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.49829630369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001476587707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.49847151377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000175210080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.49847776279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006249014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.49836672140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000111041382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.49838560498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018883578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.49838276166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002843326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.49838625349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003491832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.49838628275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.49838628513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.49838628530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.49838628531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-1210.49838629</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.206305546514e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.542168090100e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.762566021703e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      377798 IEndB=      377798 NGot=   939524096 MDV=   939281619</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939281619 LenY=   939162842</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.70349624e+00 -5.86579893e-01 7.04703297e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="56">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="56">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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025063859 -0.022770255 0.010844343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013614148 0.043455802 -0.015628112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013103531 0.002352599 0.003035286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001243940 0.010696617 0.003325840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004412746 -0.006162423 0.003148235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021616073 -0.010137246 -0.003930556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000363371 -0.005299938 -0.004681460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008891171 -0.006002997 0.002046395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002803716 0.000389077 0.001215084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000383459 -0.016475920 0.007546070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009012379 0.005874453 0.022833800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009468488 -0.004978037 0.001621347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007023886 -0.005350759 -0.007176325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007146543 -0.007414407 0.002398855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011982964 0.022473412 -0.005560217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002815955 -0.000926119 0.000449522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001655522 -0.004431176 -0.010204713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004256017 -0.004250196 -0.014985287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000755374 0.017427617 -0.005937513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001094397 0.006898644 -0.002058802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024000279 -0.014003273 0.001971343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005487059 -0.000364927 -0.000526222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001741180 0.000199686 0.006498461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039793782 0.029666028 -0.006039643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006682225 -0.030756961 0.010848295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034785387 -0.000974783 -0.002934366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004941332 -0.012877446 0.004762890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012090920 0.004208346 -0.002540365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006753416 -0.011712903 0.003244356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000313468 -0.006888600 0.000826315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005483023 -0.000503839 -0.004856148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000685816 -0.001409466 0.006713905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000014536 0.006260348 -0.005901023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008771665 0.004071771 0.002177611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005092152 -0.002075247 -0.005330030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005827158 -0.001354485 -0.003245874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000644709 0.007101797 -0.000396241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000449065 -0.000384446 0.007340659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001003759 0.006452128 -0.000870224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007189681 -0.001063683 -0.001031498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004595397 -0.002710675 0.000259375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005569126 -0.002987163 0.001173928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001849516 0.001624337 0.004661550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003550641 -0.001195820 -0.004734651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005165018 -0.001481561 -0.002576790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005312300 0.004074158 -0.001959954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003240636 0.005067179 -0.001266699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000253186 0.002694452 -0.001296600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004549044 0.001877443 0.002227816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007103119 0.004495730 0.002947301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007963702 -0.001883627 0.001789814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007334597 0.004974350 -0.001026701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004486746 0.007358327 -0.002028043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002126504 -0.005932521 0.002159043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006439938 0.000393237 -0.000742593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004020280 -0.005326641 0.001399214</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043455802</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009493263</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">-1210.54106776585</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.54107638982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008623976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.54107627095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000118874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.54107640695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000136002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.54107640903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.54107640976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.54107640985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.54107640984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-1210.54107641</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.204288611095e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.437367500098e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.711399892114e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      377798 IEndB=      377798 NGot=   939524096 MDV=   939281619</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939281619 LenY=   939162842</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="344">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="344">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="344">-18.793804 -18.741888 -14.010125 -9.979837 -9.972296 -9.956840 -9.956270 -9.946179 -9.926479 -9.919287 -9.918506 -9.918309 -9.918291 -9.915454 -9.914609 -9.914399 -9.913955 -9.913369 -9.913052 -9.912800 -9.911861 -9.911683 -9.909462 -9.908365 -9.904149 -9.899646 -9.889090 -9.888870 -9.884576 -0.970559 -0.935155 -0.867561 -0.789814 -0.782636 -0.775906 -0.742797 -0.715645 -0.701275 -0.695504 -0.691609 -0.680542 -0.674273 -0.656585 -0.622830 -0.620110 -0.611130 -0.588451 -0.575817 -0.558701 -0.549170 -0.544184 -0.537098 -0.515706 -0.499905 -0.495592 -0.479589 -0.469465 -0.461156 -0.447171 -0.436609 -0.433711 -0.425484 -0.419037 -0.407525 -0.406844 -0.400688 -0.391830 -0.389496 -0.387548 -0.384061 -0.378874 -0.378605 -0.372316 -0.368191 -0.363186 -0.355484 -0.351077 -0.349231 -0.341130 -0.340240 -0.335508 -0.330257 -0.328116 -0.324366 -0.322556 -0.316593 -0.309655 -0.307330 -0.300230 -0.296801 -0.294160 -0.291251 -0.289077 -0.277073 -0.275077 -0.251391 -0.232978 -0.231270 -0.225290 -0.223941 -0.202128 -0.198016 -0.191782 -0.104816 -0.083758 -0.045749 -0.041022 -0.036399 -0.035220 -0.003928 0.018417 0.041498 0.072849 0.078997 0.088349 0.093028 0.098154 0.099777 0.102380 0.104052 0.107781 0.110192 0.113488 0.119167 0.127346 0.128903 0.131517 0.135689 0.138194 0.140572 0.142671 0.145133 0.149339 0.151938 0.152709 0.155686 0.161636 0.165973 0.170572 0.174323 0.176470 0.181102 0.188210 0.188925 0.190068 0.196186 0.198668 0.202208 0.204612 0.210198 0.211534 0.213334 0.219949 0.222154 0.231727 0.234647 0.242097 0.244620 0.252164 0.256520 0.259144 0.262793 0.265299 0.270150 0.276342 0.278840 0.281534 0.283125 0.288555 0.291158 0.294825 0.300669 0.304543 0.306092 0.314279 0.324598 0.326067 0.328382 0.330001 0.338015 0.340243 0.344355 0.346374 0.348775 0.350594 0.355549 0.361291 0.365471 0.366811 0.369037 0.371819 0.373654 0.376467 0.380744 0.382386 0.385022 0.390362 0.396997 0.397799 0.401161 0.408885 0.409904 0.410983 0.412890 0.417628 0.423454 0.428302 0.433681 0.435902 0.440701 0.442225 0.443232 0.451446 0.457598 0.466715 0.468482 0.475102 0.477348 0.483640 0.486772 0.493504 0.500799 0.510217 0.514168 0.520504 0.524037 0.530445 0.542185 0.552025 0.558099 0.561961 0.575794 0.596841 0.603017 0.606524 0.619213 0.622939 0.632787 0.637937 0.641178 0.646841 0.659217 0.668170 0.669585 0.670409 0.685287 0.703203 0.708134 0.724214 0.740966 0.764623 0.797573 0.807713 0.828774 0.838089 0.841305 0.853383 0.865527 0.872716 0.895401 0.901401 0.906729 0.912519 0.923355 0.931417 0.942098 0.944056 0.946558 0.952066 0.959675 0.977895 0.982019 0.986459 1.003928 1.012089 1.029353 1.033991 1.042130 1.045051 1.046460 1.051726 1.065815 1.075363 1.091742 1.097199 1.101132 1.105155 1.109871 1.120612 1.123670 1.123987 1.134531 1.160570 1.173984 1.183865 1.184118 1.191725 1.203999 1.237396 1.258927 1.269078 1.273265 1.281079 1.304578 1.322668 1.329871 1.358788 1.371926 1.381479 1.458910 1.475405 1.486952 1.529750 1.672784 1.800501 22.267195 22.317754 22.418858 22.479613 22.514823 22.517342 22.538068 22.549086 22.556311 22.563045 22.583276 22.603148 22.620311 22.627832 22.640385 22.644661 22.658987 22.662093 22.666666 22.673441 22.695172 22.706801 22.734137 22.771570 22.772614 22.798742 31.555942 41.557307 41.565077</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="344">29.115927 29.117281 22.045068 15.954987 15.956362 15.954481 15.958715 15.954711 15.954314 15.955482 15.954633 15.953517 15.954779 15.956071 15.953156 15.954358 15.954790 15.954128 15.955829 15.960498 15.954209 15.955682 15.954530 15.952892 15.953303 15.956930 15.957236 15.957312 15.955800 2.524329 2.596209 1.909307 1.529358 1.523837 1.558246 1.374006 1.613799 1.596223 1.601388 1.643266 1.616787 1.704031 1.623854 1.549542 1.339525 1.555315 1.516436 1.591133 1.527446 1.490023 1.447515 1.587348 1.517357 1.303914 1.339002 1.360799 1.289024 1.292934 1.322053 1.018947 1.332026 1.413815 1.486836 1.114195 1.376844 1.289561 1.357010 1.268991 1.191566 1.147949 1.169158 1.118854 1.307221 1.109805 1.649269 1.041070 1.354127 1.294181 1.193188 1.441433 1.350193 1.289606 1.342705 1.417298 1.154956 1.231686 1.442130 1.306049 1.505900 1.430736 1.552847 1.352163 1.271679 1.417834 1.677860 1.345859 1.169359 1.320085 1.226169 1.466632 1.720491 1.799871 2.115163 1.636029 1.693247 1.383596 1.458994 1.519784 1.491637 1.687940 1.791680 1.896757 1.135659 1.171960 1.557237 1.386069 1.053729 1.306527 1.367637 1.224471 1.208600 1.332353 1.749609 1.150271 1.141497 1.204946 1.186103 1.214659 1.219920 1.177126 1.166198 1.462836 1.211156 1.323678 1.293027 1.319684 1.228700 0.995241 1.361344 1.290587 1.577504 1.177697 1.325663 1.405052 1.206586 1.741069 1.274924 1.485777 1.417346 0.992007 1.472922 1.521799 1.108817 1.227480 1.240371 1.341842 1.489493 1.350239 1.375997 1.262426 1.373809 1.371044 1.550794 1.492672 1.603343 1.390071 1.309240 1.391434 1.375529 1.328313 1.548027 1.632003 1.421023 1.457444 1.547540 1.738253 1.523800 1.552935 1.404063 1.760730 1.742791 1.749514 1.764745 1.651685 1.600648 1.824682 1.739321 1.783731 1.839121 1.657421 1.906901 1.742601 1.728435 1.874480 1.781546 1.922042 1.704009 1.784722 1.813829 1.918326 1.998398 1.864180 1.807128 1.681240 2.132762 1.850151 2.326627 2.074927 2.133895 2.237009 2.192868 1.763047 1.882135 1.679017 2.149164 2.209741 1.970272 2.440650 1.687374 1.764777 1.867783 1.799906 1.928103 2.192470 2.162851 1.727586 1.971986 2.107977 2.002849 2.115502 2.406024 2.016215 2.059579 2.126752 2.953068 3.075364 3.226705 2.779442 2.030706 2.283377 1.921150 2.389723 2.494293 2.472203 2.125193 2.264318 2.812772 2.149811 2.323222 2.368894 2.227829 2.413840 2.317686 2.679840 2.634511 2.882957 2.490921 2.801573 2.638285 2.846567 2.818505 2.872430 2.852815 2.907239 2.814314 3.177443 2.920913 2.879165 2.809166 2.882745 2.971949 2.984545 2.781429 2.905093 2.884284 2.771032 2.999693 2.998514 2.857872 2.639443 2.771175 2.865606 2.860303 2.892284 2.862786 2.711469 2.636480 2.640300 2.868553 2.798730 2.689654 2.743625 2.589647 2.557075 2.583671 2.783548 2.682325 2.925697 2.665017 2.690762 2.659564 2.776809 2.691250 2.643983 2.833564 2.708916 2.812018 2.842481 2.831869 2.929839 2.949492 2.921731 3.948581 5.174177 5.388687 57.411853 57.410530 57.407517 57.415496 57.414085 57.414446 57.403447 57.406263 57.402789 57.409103 57.407873 57.402724 57.397404 57.403171 57.398596 57.389966 57.389974 57.391677 57.375046 57.394599 57.387397 57.399015 57.398206 57.380940 57.381772 57.384738 80.067440 105.844234 105.841612</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.204288611095D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT18148.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-16T08:40:39.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="344">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                  </module>
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               <property>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">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</array>
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                  </module>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                            dictRef="x:d"
                            size="3">-2.06524541e+00 -6.62397744e-02 -1.65270317e+00</array>
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                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">358.2836999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H27NO2/c1-19(2)14-15-29-24-11-7-8-21(17-24)18-27-25-13-12-23(16-20(25)3)26(28)22-9-5-4-6-10-22/h4-13,16-19H,14-15H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,23,29,27,28,20,19,25,26,15,17,18,5,6,16,10,22,4,11,12,24,14,9,13,21,3,2,1/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.1/rA:56OO1N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s1;s9;;s10;s3s11;;s9;s11s14;s14;s13s17;s12;s15s19;s2s14;s3s12;s11;s21;s24;s24;s25;s26;s27s28;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s15;s16;s17;s18;s19;s20;s22;s23;s23;s23;s25;s26;s27;s28;s29;/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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000051034</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-May-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">162</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C26H27NO2)]</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="-5.23112"
                        y3="-0.63167"
                        z3="0.1090"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.86155"
                        y3="0.5853"
                        z3="2.36649"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.2405"
                        y3="0.53592"
                        z3="0.29896"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-8.76105"
                        y3="-2.06484"
                        z3="0.5906"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-7.22589"
                        y3="-1.83928"
                        z3="0.70121"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-6.68389"
                        y3="-0.69232"
                        z3="-0.15764"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-9.20145"
                        y3="-2.4620"
                        z3="-0.8404"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-9.5762"
                        y3="-0.85355"
                        z3="1.10815"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.47779"
                        y3="0.34449"
                        z3="-0.55459"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.09867"
                        y3="0.35778"
                        z3="-0.25084"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.65355"
                        y3="0.37734"
                        z3="1.83892"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.24538"
                        y3="1.30521"
                        z3="-0.86692"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.15722"
                        y3="0.49088"
                        z3="0.49621"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.95868"
                        y3="0.2347"
                        z3="0.94014"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.01631"
                        y3="1.28115"
                        z3="-1.47938"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.04311"
                        y3="0.2686"
                        z3="2.02893"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.45057"
                        y3="0.33786"
                        z3="-0.3832"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.06814"
                        y3="0.47199"
                        z3="-0.59964"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.78175"
                        y3="2.24421"
                        z3="-1.79426"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.15798"
                        y3="2.22394"
                        z3="-2.09071"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.42282"
                        y3="0.16128"
                        z3="1.24781"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.80293"
                        y3="1.33869"
                        z3="-0.5690"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.68999"
                        y3="0.40598"
                        z3="3.00639"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.38879"
                        y3="-0.41254"
                        z3="0.24461"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.03258"
                        y3="-1.45467"
                        z3="-0.6539"/>
                  <atom elementType="C"
                        id="a26"
                        x3="7.73087"
                        y3="0.05397"
                        z3="0.26532"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.99967"
                        y3="-2.0087"
                        z3="-1.52158"/>
                  <atom elementType="C"
                        id="a28"
                        x3="8.69034"
                        y3="-0.48665"
                        z3="-0.61353"/>
                  <atom elementType="C"
                        id="a29"
                        x3="8.32666"
                        y3="-1.52018"
                        z3="-1.51122"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-8.9880"
                        y3="-2.92362"
                        z3="1.25614"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.69522"
                        y3="-2.76662"
                        z3="0.4112"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.96021"
                        y3="-1.63343"
                        z3="1.75605"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.84949"
                        y3="-0.87827"
                        z3="-1.23808"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.14593"
                        y3="0.27792"
                        z3="0.11567"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-8.61681"
                        y3="-3.32247"
                        z3="-1.21628"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-10.27018"
                        y3="-2.74467"
                        z3="-0.85622"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-9.07191"
                        y3="-1.62555"
                        z3="-1.55324"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-9.25489"
                        y3="-0.55767"
                        z3="2.12436"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-9.4637"
                        y3="0.02642"
                        z3="0.44667"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-10.65394"
                        y3="-1.0968"
                        z3="1.15007"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.68604"
                        y3="-0.36278"
                        z3="0.46093"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.08211"
                        y3="1.28328"
                        z3="-1.72485"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.45414"
                        y3="0.20839"
                        z3="3.04277"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.13663"
                        y3="0.34349"
                        z3="-1.23608"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.67487"
                        y3="0.52913"
                        z3="-1.62114"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.12166"
                        y3="2.97851"
                        z3="-2.27073"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.57577"
                        y3="2.94437"
                        z3="-2.80233"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.21536"
                        y3="2.10818"
                        z3="-1.11438"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.19158"
                        y3="0.11627"
                        z3="3.94488"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.25972"
                        y3="1.41589"
                        z3="3.14634"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-0.16308"
                        y3="-0.27145"
                        z3="2.8218"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.01341"
                        y3="-1.85488"
                        z3="-0.64854"/>
                  <atom elementType="H"
                        id="a53"
                        x3="7.9974"
                        y3="0.83446"
                        z3="0.98574"/>
                  <atom elementType="H"
                        id="a54"
                        x3="6.72065"
                        y3="-2.82318"
                        z3="-2.19925"/>
                  <atom elementType="H"
                        id="a55"
                        x3="9.7195"
                        y3="-0.11138"
                        z3="-0.59814"/>
                  <atom elementType="H"
                        id="a56"
                        x3="9.0740"
                        y3="-1.94682"
                        z3="-2.18982"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a8 a40" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
               </bondArray>
               <formula concise="C 26 H 27 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">358.2836999999997</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/C26H27NO2/c1-19(2)14-15-29-24-11-7-8-21(17-24)18-27-25-13-12-23(16-20(25)3)26(28)22-9-5-4-6-10-22/h4-13,16-19H,14-15H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,23,29,27,28,20,19,25,26,15,17,18,5,6,16,10,22,4,11,12,24,14,9,13,21,3,2,1/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.1/rA:56OO1N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s1;s9;;s10;s3s11;;s9;s11s14;s14;s13s17;s12;s15s19;s2s14;s3s12;s11;s21;s24;s24;s25;s26;s27s28;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s15;s16;s17;s18;s19;s20;s22;s23;s23;s23;s25;s26;s27;s28;s29;/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-20929.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=000051034-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000051034</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000160 0.000041 0.094018 0.023058</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">-1.037476e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2311.1379144176</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">804</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">103</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">103</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">C26H27NO2</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="5.008812"
                                 y3="-0.290754"
                                 z3="0.332709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.149162"
                                 y3="-1.793906"
                                 z3="-1.359783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.009957"
                                 y3="0.036377"
                                 z3="-0.672537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="8.561062"
                                 y3="-1.327827"
                                 z3="1.358555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="7.019327"
                                 y3="-1.327879"
                                 z3="1.151459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="6.467336"
                                 y3="-0.08156"
                                 z3="0.452245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="9.037172"
                                 y3="-0.173544"
                                 z3="2.275298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="9.338374"
                                 y3="-1.331677"
                                 z3="0.018663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.24584"
                                 y3="0.710459"
                                 z3="-0.280629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.86134"
                                 y3="0.447872"
                                 z3="-0.373403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.92836"
                                 y3="-1.425595"
                                 z3="-1.080452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.998221"
                                 y3="1.394905"
                                 z3="-0.976258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.409727"
                                 y3="-0.151243"
                                 z3="-0.669193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.212386"
                                 y3="-0.637424"
                                 z3="-0.529268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.77995"
                                 y3="1.925522"
                                 z3="-0.791434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.31838"
                                 y3="-1.631776"
                                 z3="-1.015983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.682093"
                                 y3="0.61494"
                                 z3="-0.116455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.299302"
                                 y3="0.855488"
                                 z3="-0.193621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.530168"
                                 y3="2.613254"
                                 z3="-1.488144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.911814"
                                 y3="2.866402"
                                 z3="-1.391755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.679962"
                                 y3="-0.937157"
                                 z3="-0.54153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.550054"
                                 y3="1.146171"
                                 z3="-1.083471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.987734"
                                 y3="-2.4947"
                                 z3="-1.594737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.61356"
                                 y3="-0.234207"
                                 z3="0.408742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.216782"
                                 y3="0.176888"
                                 z3="1.710213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.966144"
                                 y3="-0.058102"
                                 z3="0.010308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.154499"
                                 y3="0.763154"
                                 z3="2.588878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-8.896337"
                                 y3="0.543652"
                                 z3="0.880857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-8.492305"
                                 y3="0.957327"
                                 z3="2.173885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="8.795161"
                                 y3="-2.280197"
                                 z3="1.878306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.515598"
                                 y3="-1.423279"
                                 z3="2.132691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.729301"
                                 y3="-2.213532"
                                 z3="0.553837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.657348"
                                 y3="0.836277"
                                 z3="1.044533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.901794"
                                 y3="0.04667"
                                 z3="-0.559856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="8.479564"
                                 y3="-0.163212"
                                 z3="3.230525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="10.112214"
                                 y3="-0.279328"
                                 z3="2.510738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="8.901835"
                                 y3="0.812671"
                                 z3="1.791941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="8.991397"
                                 y3="-2.145833"
                                 z3="-0.644825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="9.218121"
                                 y3="-0.375598"
                                 z3="-0.525417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="10.420441"
                                 y3="-1.475008"
                                 z3="0.194862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.452091"
                                 y3="-0.487187"
                                 z3="0.019369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.849832"
                                 y3="2.143206"
                                 z3="-0.726897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.746827"
                                 y3="-2.583638"
                                 z3="-1.348921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.352018"
                                 y3="1.406294"
                                 z3="0.234356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.888387"
                                 y3="1.813309"
                                 z3="0.145668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.862446"
                                 y3="3.346302"
                                 z3="-1.955824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.326214"
                                 y3="3.801231"
                                 z3="-1.784618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.0447"
                                 y3="1.955827"
                                 z3="-1.558351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.50003"
                                 y3="-3.467214"
                                 z3="-1.684594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.583443"
                                 y3="-2.228026"
                                 z3="-2.589763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-0.116041"
                                 y3="-2.59954"
                                 z3="-0.92401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.188978"
                                 y3="0.005646"
                                 z3="2.046658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-8.26395"
                                 y3="-0.409624"
                                 z3="-0.983141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.844231"
                                 y3="1.061885"
                                 z3="3.596335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-9.933952"
                                 y3="0.686072"
                                 z3="0.559413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-9.216824"
                                 y3="1.418405"
                                 z3="2.854708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a8 a38" order="S"/>
                           <bond atomRefs2="a8 a40" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a41" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 26 H 27 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">358.2836999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H27NO2/c1-19(2)14-15-29-24-11-7-8-21(17-24)18-27-25-13-12-23(16-20(25)3)26(28)22-9-5-4-6-10-22/h4-13,16-19H,14-15H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,23,29,27,28,20,19,25,26,15,17,18,5,6,16,10,22,4,11,12,24,14,9,13,21,3,2,1/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.1/rA:56OO1N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s1;s9;;s10;s3s11;;s9;s11s14;s14;s13s17;s12;s15s19;s2s14;s3s12;s11;s21;s24;s24;s25;s26;s27s28;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s15;s16;s17;s18;s19;s20;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4123317 0.0391851 0.0388592</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 26106 NPrTT= 133045 LenC2= 17376 LenP2D= 52192.</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= 344 RedAO= T EigKep= 5.14D-04 NBF= 344</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344</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= 303 303 303 303 304 MxSgAt= 56 MxSgA2= 56.</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">-1210.05967618758</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.17608623628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116410048705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1209.35108296186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.825003274417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.40229876845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.051215806589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.05035481244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.351943956012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.45656354612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.406208733679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.53567414626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079110600140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.53930223124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003628084982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.54086244416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001560212923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.54097650064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000114056477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.54101962667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043126032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.54102685735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007230672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.54106645610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039598750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.54108195028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015494186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.54107854034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003409940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.54108242069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003880346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.54108246585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.54108246899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.54108246906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.54108246916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000101</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">-1210.54108247</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.204288666304e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.437367669541e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.711400006351e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      378370 IEndB=      378370 NGot=   939524096 MDV=   939281047</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939281047 LenY=   939162270</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    56.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     57 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=111111</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= 939523188 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 530000000 NMat= 171 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 0 Test12= 2.48D-14 1.00D-09 XBig12= 1.44D+03 2.08D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 168 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 1 Test12= 2.48D-14 1.00D-09 XBig12= 2.33D+02 1.98D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 2 Test12= 2.48D-14 1.00D-09 XBig12= 8.13D-01 6.14D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 3 Test12= 2.48D-14 1.00D-09 XBig12= 3.21D-04 9.34D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">110 vectors produced by pass 4 Test12= 2.48D-14 1.00D-09 XBig12= 5.57D-08 2.00D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 2.48D-14 1.00D-09 XBig12= 7.48D-12 2.31D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.48D-14 1.00D-09 XBig12= 3.70D-15 3.42D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.04D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 797 with 171 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 356.04 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">590.147 21.466 258.577 -17.905 12.633 219.386</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">911.835 77.579 538.390 -1.622 38.999 408.054</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">PT8133.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-16T09:14:58.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="103">-18.79381 -18.74189 -14.01013 -9.97983 -9.97229 -9.95684 -9.95627 -9.94618 -9.92648 -9.91928 -9.91850 -9.91831 -9.91829 -9.91545 -9.91461 -9.91439 -9.91395 -9.91337 -9.91305 -9.91280 -9.91186 -9.91168 -9.90946 -9.90836 -9.90415 -9.89964 -9.88909 -9.88887 -9.88458 -0.97056 -0.93516 -0.86756 -0.78981 -0.78263 -0.77591 -0.74280 -0.71564 -0.70127 -0.69550 -0.69161 -0.68054 -0.67427 -0.65658 -0.62283 -0.62011 -0.61113 -0.58845 -0.57582 -0.55870 -0.54917 -0.54418 -0.53710 -0.51571 -0.49990 -0.49559 -0.47959 -0.46947 -0.46116 -0.44717 -0.43661 -0.43371 -0.42548 -0.41904 -0.40752 -0.40684 -0.40069 -0.39183 -0.38950 -0.38755 -0.38406 -0.37887 -0.37860 -0.37232 -0.36819 -0.36319 -0.35548 -0.35108 -0.34923 -0.34113 -0.34024 -0.33551 -0.33025 -0.32811 -0.32437 -0.32255 -0.31659 -0.30966 -0.30733 -0.30023 -0.29680 -0.29416 -0.29125 -0.28908 -0.27707 -0.27508 -0.25139 -0.23298 -0.23128 -0.22529 -0.22394 -0.20212 -0.19802 -0.19178</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="241">-0.10481 -0.08376 -0.04575 -0.04102 -0.03640 -0.03522 -0.00392 0.01842 0.04151 0.07284 0.07900 0.08835 0.09303 0.09815 0.09978 0.10239 0.10405 0.10778 0.11020 0.11349 0.11917 0.12734 0.12890 0.13152 0.13568 0.13819 0.14057 0.14267 0.14514 0.14934 0.15194 0.15271 0.15569 0.16164 0.16597 0.17057 0.17433 0.17647 0.18111 0.18821 0.18892 0.19008 0.19618 0.19868 0.20221 0.20460 0.21020 0.21155 0.21334 0.21995 0.22216 0.23175 0.23466 0.24209 0.24463 0.25216 0.25655 0.25915 0.26279 0.26531 0.27015 0.27634 0.27884 0.28155 0.28312 0.28856 0.29116 0.29484 0.30066 0.30453 0.30611 0.31428 0.32461 0.32608 0.32839 0.33002 0.33800 0.34024 0.34435 0.34636 0.34878 0.35060 0.35555 0.36130 0.36547 0.36682 0.36902 0.37183 0.37365 0.37648 0.38073 0.38239 0.38503 0.39038 0.39700 0.39780 0.40117 0.40889 0.40992 0.41099 0.41291 0.41764 0.42346 0.42830 0.43370 0.43590 0.44071 0.44223 0.44325 0.45146 0.45761 0.46672 0.46848 0.47510 0.47735 0.48364 0.48679 0.49353 0.50078 0.51020 0.51417 0.52051 0.52403 0.53045 0.54218 0.55201 0.55810 0.56196 0.57579 0.59683 0.60302 0.60653 0.61921 0.62294 0.63279 0.63794 0.64120 0.64685 0.65923 0.66816 0.66957 0.67043 0.68525 0.70320 0.70813 0.72422 0.74098 0.76461 0.79756 0.80770 0.82878 0.83809 0.84132 0.85338 0.86554 0.87269 0.89540 0.90139 0.90673 0.91252 0.92337 0.93141 0.94210 0.94404 0.94656 0.95207 0.95967 0.97788 0.98202 0.98645 1.00394 1.01210 1.02936 1.03400 1.04216 1.04505 1.04646 1.05172 1.06584 1.07534 1.09172 1.09716 1.10114 1.10515 1.10987 1.12060 1.12368 1.12399 1.13453 1.16058 1.17396 1.18387 1.18411 1.19172 1.20401 1.23741 1.25892 1.26907 1.27327 1.28108 1.30459 1.32267 1.32986 1.35880 1.37192 1.38148 1.45890 1.47543 1.48696 1.52971 1.67277 1.80051 22.26720 22.31776 22.41886 22.47961 22.51482 22.51734 22.53807 22.54908 22.55631 22.56305 22.58328 22.60315 22.62031 22.62783 22.64039 22.64466 22.65899 22.66209 22.66667 22.67344 22.69517 22.70681 22.73414 22.77157 22.77262 22.79874 31.55594 41.55731 41.56508</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="56">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="56">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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="56">-0.267281 -0.232391 -0.065550 -0.033348 -0.424299 -0.322615 -0.711393 -0.710365 0.379405 -0.533130 0.315903 0.470000 0.124090 0.316156 -0.364044 -0.543324 -0.377619 -0.373115 -0.398589 -0.223952 -0.001369 -0.395140 -0.808676 0.293263 -0.377446 -0.364266 -0.237528 -0.233570 -0.232135 0.209009 0.219485 0.219241 0.220348 0.220772 0.218484 0.216062 0.204632 0.218725 0.203764 0.216160 0.290868 0.253398 0.277432 0.267519 0.247204 0.231079 0.226947 0.229900 0.223876 0.235630 0.250062 0.268475 0.270626 0.230279 0.231030 0.231321</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">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="29">-0.267281 -0.232391 -0.065550 0.175661 0.014426 0.118505 -0.072214 -0.071717 0.379405 -0.242262 0.315903 0.470000 0.124090 0.316156 -0.110646 -0.265891 -0.110100 -0.125911 -0.167511 0.002995 -0.001369 -0.165239 -0.099108 0.293263 -0.108971 -0.093640 -0.007249 -0.002540 -0.000814</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">2.09680172e+00 1.47551579e+00 6.54043881e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.90146511e+02 2.14659488e+01 2.58577022e+02 -1.79046925e+01 1.26331691e+01 2.19385968e+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">-5.2011 -0.0017 -0.0003 0.0012 2.2555 3.0034 7.2651 17.3546 22.5137</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="162">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="162">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="162">5.0906 16.6569 22.5108 30.2204 40.6083 45.2702 51.8676 69.4158 80.6963 93.9601 100.4531 103.8823 122.2491 139.1309 149.5268 187.8809 192.9852 199.6964 205.9208 208.7469 230.4080 234.4501 256.9093 269.2834 279.2084 283.8280 333.5164 358.9747 361.9971 383.2526 394.1874 406.4130 422.4004 437.5412 450.4224 460.8568 483.0428 528.8558 547.3377 555.7043 576.2840 586.9887 598.3523 603.9620 614.1909 644.2628 687.1933 691.8913 697.8065 707.8004 740.6361 752.6842 783.2091 785.8173 799.9175 800.6973 803.8411 836.3666 848.0558 863.1459 881.0244 914.1890 916.2204 922.1487 926.4482 942.5645 954.9720 961.2296 966.6771 967.1139 969.2305 979.3880 987.2497 988.5647 989.6579 993.4957 1002.9817 1003.0714 1007.2632 1023.6605 1029.4913 1048.4359 1083.1528 1095.5405 1114.1316 1141.1610 1146.9815 1148.3995 1152.9145 1173.4581 1185.7225 1188.3301 1194.6689 1200.1123 1213.4047 1214.6192 1258.8112 1260.8137 1282.3526 1289.7679 1290.3364 1294.6648 1318.8739 1334.7328 1343.1153 1361.3403 1376.7941 1381.4621 1381.9853 1382.5424 1399.6038 1400.1612 1403.8196 1414.8153 1432.6226 1449.1024 1453.6153 1462.5631 1465.0815 1465.2214 1475.4466 1476.2331 1477.6684 1483.7586 1487.2505 1488.5286 1491.6758 1525.9784 1556.3060 1580.2025 1585.7358 1594.8336 1607.7581 1615.0897 1626.9090 2951.6406 2958.6982 2969.7357 2970.0311 2973.8853 2980.7429 2995.4731 3016.3648 3056.5864 3058.0273 3061.0856 3068.6961 3069.7600 3072.9135 3095.5030 3126.4328 3127.2913 3129.7893 3136.7340 3144.0555 3147.7454 3148.5351 3156.0079 3158.7929 3168.1844 3168.7181 3172.5358</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="162">3.7331 4.1088 4.7707 5.5443 4.4917 3.5233 4.1400 4.8742 4.2589 5.1361 1.3096 1.9007 2.6655 4.0714 3.3974 3.8825 4.7891 3.7006 3.8047 1.3073 1.7783 1.6797 4.2542 4.6503 2.9785 3.6373 5.5990 2.1743 2.3090 5.0202 4.6919 2.8946 4.7744 3.5500 3.0334 3.1555 4.4343 4.7222 3.9166 3.8655 5.7002 5.1648 4.5715 4.9553 6.4232 6.2620 4.8558 2.2722 3.5801 1.5555 5.4452 2.9696 2.9620 1.7234 2.0536 1.4005 2.9928 1.8925 4.0582 1.2582 1.4021 4.1806 1.2142 1.4371 1.4565 1.4899 1.2907 1.3634 2.5950 2.0089 1.3633 5.1121 1.6425 2.2057 2.2217 1.6794 2.4812 1.3317 1.9663 2.1153 1.9849 1.5572 1.5857 1.8437 2.1500 2.0149 2.0035 1.7396 1.7345 1.0572 1.2400 1.1217 1.9288 2.1860 1.2220 3.0617 2.0795 2.0711 1.4858 1.1784 1.4768 1.9112 1.3753 1.4424 1.3105 3.1782 2.5915 1.2453 1.6261 7.6740 1.2790 1.2376 3.1339 3.1480 2.2675 2.7453 1.0673 1.1114 1.7828 1.1945 1.6544 2.2538 1.0564 1.0738 1.5668 1.2087 1.0793 9.7742 7.4343 6.0806 6.1245 6.6709 6.1083 6.5822 6.7646 1.0866 1.0547 1.0508 1.0645 1.0365 1.0376 1.0629 1.1052 1.1045 1.0952 1.0997 1.0985 1.1001 1.0991 1.1004 1.0850 1.0870 1.0877 1.0882 1.0914 1.0925 1.0928 1.0961 1.0957 1.1011 1.0962 1.0925</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="162">0.0001 0.0007 0.0014 0.0030 0.0044 0.0043 0.0066 0.0138 0.0163 0.0267 0.0078 0.0121 0.0235 0.0464 0.0448 0.0807 0.1051 0.0869 0.0951 0.0336 0.0556 0.0544 0.1654 0.1987 0.1368 0.1726 0.3669 0.1651 0.1783 0.4345 0.4295 0.2817 0.5019 0.4004 0.3626 0.3949 0.6096 0.7782 0.6913 0.7033 1.1154 1.0485 0.9643 1.0650 1.4276 1.5314 1.3510 0.6409 1.0271 0.4591 1.7599 0.9912 1.0705 0.6270 0.7742 0.5290 1.1394 0.7800 1.7196 0.5523 0.6412 2.0586 0.6005 0.7200 0.7365 0.7799 0.6935 0.7422 1.4288 1.1071 0.7545 2.8891 0.9432 1.2700 1.2821 0.9767 1.4706 0.7894 1.1754 1.3059 1.2394 1.0085 1.0961 1.3037 1.5724 1.5460 1.5530 1.3517 1.3583 0.8577 1.0272 0.9332 1.6219 1.8550 1.0600 2.6613 1.9414 1.9398 1.4396 1.1550 1.4487 1.8874 1.4095 1.5139 1.3929 3.4703 2.8943 1.4003 1.8298 8.6423 1.4761 1.4295 3.6388 3.7127 2.7420 3.3965 1.3287 1.4007 2.2547 1.5110 2.1219 2.8939 1.3590 1.3928 2.0419 1.5779 1.4149 13.4099 10.6092 8.9459 9.0736 9.9969 9.3028 10.1161 10.5493 5.5775 5.4396 5.4601 5.5322 5.4011 5.4316 5.6194 5.9247 6.0800 6.0345 6.0711 6.0947 6.1079 6.1147 6.2124 6.2483 6.2633 6.2777 6.3085 6.3567 6.3780 6.3825 6.4322 6.4415 6.5118 6.4850 6.4789</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="162">0.1544 0.1935 0.2838 0.6447 0.9964 0.7903 1.0504 1.5278 0.0714 1.1710 1.8824 1.3540 1.0770 0.4959 8.4314 1.0066 1.9774 1.0940 4.4185 0.2011 0.1703 0.2015 3.0188 1.4967 14.3309 3.0360 4.5770 0.0494 0.3807 0.3976 9.8350 0.4337 3.8437 8.7166 2.7790 9.0070 0.5721 4.1959 1.1420 8.3304 1.9123 0.7495 0.7758 4.2956 0.0478 51.6513 5.0701 29.5227 9.1027 103.7448 15.8488 29.6062 38.4106 45.6649 13.8804 12.3511 27.1932 36.9131 7.1804 3.9226 1.0746 64.2045 4.3257 9.9502 26.8897 5.8451 0.0993 9.9127 27.1753 3.8229 5.7760 1.2538 46.7418 3.0394 0.8345 0.0372 74.9991 1.3428 7.7021 36.7535 2.5968 10.3209 13.9911 4.6828 108.0060 4.6003 17.7806 5.4096 45.9610 1.0289 0.5768 29.1608 27.7483 82.2129 1.3274 109.6820 343.3469 50.6334 190.3453 0.0169 2.9692 167.5836 29.2992 1.8633 2.3732 70.5675 8.6772 20.8394 10.6688 2.2191 29.7822 20.7990 15.7779 42.8557 14.9752 154.9429 21.5352 3.8062 2.9429 2.8581 19.1090 28.4254 3.2129 18.6778 21.5020 5.9095 14.5895 211.7371 77.9722 72.2153 66.0157 177.6902 12.4295 55.5227 81.7985 43.0422 24.9841 29.9931 24.8452 30.2097 21.9254 29.5491 18.6845 37.6035 14.3580 9.1762 97.1513 32.5647 92.6198 21.0910 1.1127 3.9271 8.5805 7.9205 4.8537 21.2792 26.2948 7.1977 15.5914 30.5970 17.4820 7.4803</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="56">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</array>
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</module>
