<?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-KIMIK2132</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000062504</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Jun-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="-0.8649"
                        y3="0.6253"
                        z3="0.8662"/>
                  <atom elementType="O" id="a2" x3="1.6946" y3="0.2570" z3="2.1622"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.3566"
                        y3="-1.6161"
                        z3="0.9421"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.1281"
                        y3="-0.8373"
                        z3="-0.1382"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.2483"
                        y3="0.3129"
                        z3="0.9897"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.0396"
                        y3="1.6168"
                        z3="1.0143"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.6839"
                        y3="-0.5757"
                        z3="-0.1791"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.5358"
                        y3="1.3343"
                        z3="0.9769"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.8967"
                        y3="0.4143"
                        z3="-0.1908"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.5193"
                        y3="-1.7248"
                        z3="-1.2330"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.4477"
                        y3="0.0276"
                        z3="0.7599"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.0051"
                        y3="-0.4456"
                        z3="0.8546"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.9876"
                        y3="-2.1024"
                        z3="-1.1358"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.6290"
                        y3="1.3266"
                        z3="-0.0290"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.3908"
                        y3="-1.0611"
                        z3="0.2429"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.8622"
                        y3="1.5263"
                        z3="-1.1536"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.6416"
                        y3="-1.1706"
                        z3="0.8058"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.5516"
                        y3="2.2447"
                        z3="0.4171"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.9517"
                        y3="-1.8890"
                        z3="-0.7646"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.0273"
                        y3="2.7102"
                        z3="-1.8727"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.5011"
                        y3="-2.1630"
                        z3="0.3348"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.7165"
                        y3="3.4285"
                        z3="-0.3020"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.8114"
                        y3="-2.8815"
                        z3="-1.2354"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.9543"
                        y3="3.6612"
                        z3="-1.4468"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.0861"
                        y3="-3.0184"
                        z3="-0.6856"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.4063"
                        y3="-0.2111"
                        z3="1.9424"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.7542"
                        y3="2.2413"
                        z3="0.1577"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.7808"
                        y3="2.1980"
                        z3="1.9071"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.3969"
                        y3="-0.1004"
                        z3="-1.1281"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.1871"
                        y3="-1.5459"
                        z3="-0.1736"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.8441"
                        y3="0.8691"
                        z3="1.9219"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.0872"
                        y3="2.2774"
                        z3="0.8901"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.9719"
                        y3="0.2283"
                        z3="-0.1048"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.7271"
                        y3="0.9393"
                        z3="-1.1402"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.3147"
                        y3="-1.2776"
                        z3="-2.2140"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.9364"
                        y3="-2.6525"
                        z3="-1.1724"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.2579"
                        y3="-2.4243"
                        z3="-0.1243"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.6512"
                        y3="-1.2869"
                        z3="-1.4387"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.1947"
                        y3="-2.9405"
                        z3="-1.8109"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.2300"
                        y3="1.0691"
                        z3="2.4296"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.1554"
                        y3="0.7899"
                        z3="-1.5223"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.9885"
                        y3="-0.5099"
                        z3="1.5936"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.1630"
                        y3="2.0797"
                        z3="1.2983"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.9775"
                        y3="-1.7848"
                        z3="-1.2308"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.4387"
                        y3="2.8886"
                        z3="-2.7678"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.4947"
                        y3="-2.2682"
                        z3="0.7608"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.4406"
                        y3="4.1679"
                        z3="0.0277"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.4913"
                        y3="-3.5431"
                        z3="-2.0350"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.0843"
                        y3="4.5821"
                        z3="-2.0078"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.7562"
                        y3="-3.7897"
                        z3="-1.0538"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
               </bondArray>
               <formula concise="C 21 H 25 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">314.2295999999998</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/C21H25NO3/c1-2-22-15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,2,9,14-16H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,24,25,20,22,21,23,8,16,18,17,19,6,9,7,14,15,5,12,11,4,3,2,1/E:(3,4)(5,6,7,8)(10,11,12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,18.3,20.3,23.1/rA:50OOO1NCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s4s5;s6;s4s8;s4;s2;s1s3s11;s10;s11;s11;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/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-3662.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=000062504.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000062504</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="50">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="50">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">5 12 11 40 12 7 9 10 6 7 26 8 27 28 29 30 9 31 32 33 34 13 35 36 12 14 15 37 38 39 16 18 17 19 20 41 21 42 22 43 23 44 24 45 25 46 24 47 25 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.4236 1.3734 1.4422 0.9731 1.2253 1.4683 1.4697 1.4626 1.5254 1.5315 1.0987 1.5231 1.0978 1.0963 1.0995 1.09 1.5298 1.0975 1.0959 1.0946 1.0981 1.5192 1.0974 1.0973 1.5309 1.5306 1.5304 1.0954 1.0941 1.0959 1.3757 1.3759 1.376 1.376 1.395 1.0853 1.3948 1.0851 1.3949 1.0851 1.3949 1.085 1.3947 1.086 1.3947 1.0862 1.3949 1.0862 1.3949 1.0861 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="92">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">5 11 7 7 9 1 1 1 6 6 7 5 5 5 8 8 27 4 4 4 5 5 29 6 6 6 9 9 31 4 4 4 8 8 33 4 4 4 13 13 35 2 2 2 12 12 14 1 1 3 10 10 10 37 37 38 11 11 16 11 11 17 14 14 20 15 15 21 14 14 22 15 15 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 2 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">12 40 9 10 10 6 7 26 7 26 26 8 27 28 27 28 28 5 29 30 29 30 30 9 31 32 31 32 32 8 33 34 33 34 34 13 35 36 35 36 36 12 14 15 14 15 15 3 11 11 37 38 39 38 39 39 16 18 18 17 19 19 20 41 41 21 42 42 22 43 43 23 44 44 24 45 45 25 46 46 24 47 47 25 48 48 22 49 49 23 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">115.9753 108.5542 111.2025 110.508 110.492 108.5369 109.7256 108.6401 111.1446 108.6073 110.129 110.5266 109.804 110.1107 109.9822 110.5012 105.8125 111.216 110.966 106.8326 109.4906 112.517 105.6737 111.2257 109.4771 109.6692 109.6376 109.7785 106.9557 111.1898 111.4809 110.9365 105.9007 109.6333 107.5118 111.1882 111.8388 109.2433 109.797 107.4425 107.1492 98.7129 110.2359 109.6414 113.994 112.6958 110.8943 124.381 110.7086 124.8869 111.7544 112.5331 109.4697 108.9663 107.306 106.5492 118.5889 118.596 122.8151 118.5943 118.6033 122.8025 118.5955 122.8356 118.5432 118.5963 122.6255 118.7753 118.5824 122.6583 118.7556 118.5914 122.9123 118.4684 119.9965 120.0084 119.9939 120.0057 120.0113 119.9828 120.0059 120.004 119.9898 119.9989 120.0181 119.9815 120.0046 119.9981 119.9972 120.0052 120.0017 119.9929</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="137">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="137">12 12 12 5 5 40 40 40 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 1 1 1 7 7 7 26 26 26 1 1 1 6 6 6 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 31 31 31 32 32 32 4 4 4 35 35 35 36 36 36 2 2 14 14 15 15 2 2 12 12 15 15 2 2 12 12 14 14 11 11 18 18 11 11 16 16 11 11 19 19 11 11 17 17 14 14 41 41 15 15 42 42 14 14 43 43 15 15 44 44 16 16 45 45 17 17 46 46 18 18 47 47 19 19 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="137">1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="137">5 5 5 12 12 11 11 11 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="137">6 7 26 3 11 12 14 15 5 29 30 5 29 30 8 33 34 8 33 34 13 35 36 13 35 36 8 27 28 8 27 28 8 27 28 4 29 30 4 29 30 4 29 30 9 31 32 9 31 32 9 31 32 4 33 34 4 33 34 4 33 34 37 38 39 37 38 39 37 38 39 1 3 1 3 1 3 16 18 16 18 16 18 17 19 17 19 17 19 20 41 20 41 22 43 22 43 21 42 21 42 23 44 23 44 24 45 24 45 25 46 25 46 24 47 24 47 25 48 25 48 22 49 22 49 23 50 23 50 20 49 20 49 21 50 21 50</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="137">178.804 -59.5677 60.8814 0.0044 -178.3077 -73.8698 45.7963 168.1509 58.8993 -63.2439 -177.9644 -178.0075 59.8493 -54.8712 -58.9264 -176.8522 63.3605 177.9712 60.0454 -59.7419 175.0895 -61.7711 56.6765 -61.4054 61.734 -179.8183 173.2118 51.7009 -64.4207 52.4568 -69.0541 174.8243 -68.8448 169.6443 53.5227 -175.8345 -52.8402 64.3508 -55.7823 67.2121 -175.5969 64.6239 -172.3817 -55.1908 -52.5408 68.7761 -174.1642 68.8646 -169.8184 -52.7588 -174.6794 -53.3624 63.6972 55.8803 177.1325 -67.1579 -65.3427 55.9094 171.6191 177.44 -61.3079 54.4018 -47.8768 75.1082 -166.6133 -172.1794 -49.1944 69.084 71.6155 -165.3995 -47.1211 85.1215 -93.1803 -31.7015 149.9967 -159.2401 22.4581 -148.3909 31.5926 -38.4652 141.5183 89.9954 -90.021 -31.9598 148.0167 -140.8408 39.1357 90.0019 -90.0216 179.9982 -1.8706 0.0153 178.1465 -179.9936 0.7178 -0.0108 -179.2994 179.9884 -0.6374 0.013 179.3871 -179.9824 1.9721 -0.007 -178.0525 -0.0152 179.5857 -178.2278 1.3732 -0.0125 179.8294 -179.4111 0.4307 0.0061 -179.8073 179.323 -0.4905 0.0005 -179.5498 178.1341 -1.4163 0.0112 179.8763 -179.5899 0.2753 0.0065 179.8653 -179.8354 0.0234 -0.0066 -179.8717 179.8069 -0.0583 -0.0004 -179.8593 179.5501 -0.3088</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="137">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">291</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">300</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">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 20100 NPrTT= 102075 LenC2= 17213 LenP2D= 53119.</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= 300 RedAO= T EigKep= 7.94D-04 NBF= 300</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300</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 17 out of a maximum of 291</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="144">0.00183 0.00192 0.00482 0.00506 0.00599 0.00647 0.00687 0.00863 0.01044 0.01150 0.01582 0.01657 0.01788 0.02125 0.02156 0.02156 0.02157 0.02157 0.02158 0.02158 0.02161 0.02181 0.02194 0.02210 0.02262 0.02276 0.02296 0.02331 0.02362 0.02384 0.02415 0.03215 0.04199 0.04248 0.04540 0.04566 0.04762 0.05017 0.05074 0.05517 0.05593 0.05701 0.05763 0.05985 0.06154 0.06684 0.07709 0.07780 0.08066 0.08093 0.08637 0.08825 0.09130 0.09285 0.09446 0.09572 0.09581 0.12166 0.12972 0.14339 0.15080 0.15416 0.15796 0.15965 0.15988 0.15999 0.16000 0.16001 0.16001 0.16002 0.16004 0.16010 0.16039 0.16054 0.16138 0.16674 0.18033 0.18650 0.19663 0.20878 0.21863 0.22000 0.22015 0.22044 0.22199 0.23235 0.23668 0.25386 0.26058 0.27353 0.28003 0.28762 0.29090 0.29171 0.29310 0.30030 0.30441 0.30794 0.32558 0.33298 0.33801 0.33845 0.33945 0.33954 0.33971 0.33997 0.34098 0.34138 0.34151 0.34194 0.34302 0.34339 0.34898 0.35001 0.35190 0.35244 0.35259 0.35262 0.35270 0.35273 0.35278 0.35357 0.35409 0.35669 0.35875 0.36808 0.38034 0.40314 0.41654 0.42524 0.42706 0.43464 0.43685 0.46478 0.46496 0.46598 0.47045 0.48707 0.48857 0.49642 0.51004 0.52751 0.56926 0.92718</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.27132577D-07.</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">0.00176556 0.00000120 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000059 0.00000010 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="281">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000192 0.000031 0.006957 0.001765</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.403677e-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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">5 12 11 40 12 7 9 10 6 7 26 8 27 28 29 30 9 31 32 33 34 13 35 36 12 14 15 37 38 39 16 18 17 19 20 41 21 42 22 43 23 44 24 45 25 46 24 47 25 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.5051 1.3956 1.4649 0.9935 1.2479 1.4826 1.4844 1.4871 1.5305 1.5401 1.1046 1.5481 1.1083 1.1047 1.1216 1.1043 1.543 1.1064 1.1059 1.1032 1.1234 1.5396 1.1212 1.1066 1.5583 1.5559 1.5463 1.1041 1.1046 1.1054 1.4175 1.4173 1.4155 1.4161 1.4139 1.0955 1.4135 1.0926 1.4114 1.0939 1.4118 1.0936 1.4128 1.096 1.4131 1.0961 1.4146 1.096 1.4143 1.0958 1.0959 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">5 11 7 7 9 1 1 1 6 6 7 5 5 5 8 8 27 4 4 4 5 5 29 6 6 6 9 9 31 4 4 4 8 8 33 4 4 4 13 13 35 2 2 2 12 12 14 1 1 3 10 10 10 37 37 38 11 11 16 11 11 17 14 14 20 15 15 21 14 14 22 15 15 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 2 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">12 40 9 10 10 6 7 26 7 26 26 8 27 28 27 28 28 5 29 30 29 30 30 9 31 32 31 32 32 8 33 34 33 34 34 13 35 36 35 36 36 12 14 15 14 15 15 3 11 11 37 38 39 38 39 39 16 18 18 17 19 19 20 41 41 21 42 42 22 43 43 23 44 44 24 45 45 25 46 46 24 47 47 25 48 48 22 49 49 23 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">117.8973 107.2868 110.9686 111.5528 113.9083 106.7841 108.5527 107.8915 111.732 112.1187 109.5907 109.0866 108.8245 110.3646 109.7584 111.1443 107.6233 109.4046 112.3683 108.9049 108.5206 109.5028 108.1001 111.055 109.8276 109.7875 108.6471 109.7472 107.7061 110.5469 108.8295 111.0563 109.4882 109.4 107.4547 113.4086 111.2982 106.9257 109.5869 108.644 106.6904 109.8523 109.6786 107.3033 108.6129 109.5917 111.7888 123.7982 109.94 126.2259 110.1467 112.4848 109.9314 108.3467 108.512 107.2981 123.1315 117.6299 119.2129 119.7347 120.8438 119.4147 120.2193 120.3285 119.452 120.2033 118.7139 121.0795 120.4139 118.6109 120.9739 120.2585 120.2094 119.5321 120.4215 119.5259 120.0526 120.3377 119.6103 120.052 120.3049 119.6581 120.037 120.3215 119.6028 120.0756 119.4271 120.2833 120.2895 119.4632 120.3002 120.2366</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="136">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="136">12 12 12 5 5 40 40 40 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 1 1 1 7 7 7 26 26 26 1 1 1 6 6 6 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 31 31 31 32 32 32 4 4 4 35 35 35 36 36 36 2 2 14 14 15 15 2 2 12 12 15 15 2 2 12 12 14 14 11 11 18 18 11 11 16 16 11 11 19 19 11 11 17 17 14 14 41 41 15 15 42 42 14 14 43 43 15 15 44 44 16 16 45 45 17 17 46 46 18 18 47 47 19 19 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="136">1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="136">5 5 5 12 12 11 11 11 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="136">6 7 26 3 11 12 14 15 5 29 30 5 29 30 8 33 34 8 33 34 13 35 36 13 35 36 8 27 28 8 27 28 8 27 28 4 29 30 4 29 30 4 29 30 9 31 32 9 31 32 9 31 32 4 33 34 4 33 34 4 33 34 37 38 39 37 38 39 37 38 39 1 3 1 3 1 3 16 18 16 18 16 18 17 19 17 19 17 19 20 41 20 41 22 43 22 43 21 42 21 42 23 44 23 44 24 45 24 45 25 46 25 46 24 47 24 47 25 48 25 48 22 49 22 49 23 50 23 50 20 49 20 49 21 50 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="136">151.6548 -87.7368 30.9486 0.0509 177.9916 -30.4831 88.8253 -149.5531 60.8541 -59.7521 -179.491 -170.9749 68.4189 -51.3199 -60.4253 179.294 61.2032 172.6884 52.4077 -65.6831 166.6003 -69.285 46.8729 -66.818 57.2967 173.4546 173.2638 53.535 -64.3523 54.71 -65.0188 177.094 -68.769 171.5022 53.6149 -176.1813 -53.258 64.5323 -58.686 64.2374 -177.9724 66.211 -170.8657 -53.0755 -53.2488 66.9505 -174.8001 65.9007 -173.8999 -55.6505 -175.1626 -54.9633 63.2861 56.4937 176.3794 -66.1072 -64.4036 55.482 172.9954 178.0686 -62.0458 55.4676 -52.7811 68.1972 -172.3045 -177.8213 -56.843 62.6553 65.9614 -173.0603 -53.5619 17.4336 -164.6877 -102.5252 75.3535 135.0895 -47.0318 -152.8351 29.029 -32.7682 149.0959 88.2741 -89.8617 11.7913 -169.1655 -107.4462 71.597 132.081 -48.8758 -178.2676 1.9191 -0.1598 180.0269 178.1608 -2.2432 -0.0507 179.5453 179.2275 -1.4283 0.1706 179.5148 -178.8899 1.1247 0.1563 -179.8291 0.2589 -179.7985 -179.9262 0.0165 -0.3577 179.6765 -179.6862 0.3481 0.1644 -179.8025 -179.4219 0.6113 -0.2991 179.8365 179.6864 -0.1781 -0.1445 179.893 179.9131 -0.0493 0.2149 -179.9023 -179.8195 0.0633 -0.0665 179.8959 179.9003 -0.1373 0.1127 -179.7702 179.9765</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="136">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="-0.8649"
                                 y3="0.6253"
                                 z3="0.8662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.6946" y3="0.2570" z3="2.1622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.3566"
                                 y3="-1.6161"
                                 z3="0.9421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.1281"
                                 y3="-0.8373"
                                 z3="-0.1382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.2483"
                                 y3="0.3129"
                                 z3="0.9897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.0396"
                                 y3="1.6168"
                                 z3="1.0143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.6839"
                                 y3="-0.5757"
                                 z3="-0.1791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.5358"
                                 y3="1.3343"
                                 z3="0.9769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.8967"
                                 y3="0.4143"
                                 z3="-0.1908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.5193"
                                 y3="-1.7248"
                                 z3="-1.2330">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.4477"
                                 y3="0.0276"
                                 z3="0.7599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.0051"
                                 y3="-0.4456"
                                 z3="0.8546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.9876"
                                 y3="-2.1024"
                                 z3="-1.1358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.6290"
                                 y3="1.3266"
                                 z3="-0.0290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.3908"
                                 y3="-1.0611"
                                 z3="0.2429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.8622"
                                 y3="1.5263"
                                 z3="-1.1536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.6416"
                                 y3="-1.1706"
                                 z3="0.8058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.5516"
                                 y3="2.2447"
                                 z3="0.4171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.9517"
                                 y3="-1.8890"
                                 z3="-0.7646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.0273"
                                 y3="2.7102"
                                 z3="-1.8727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.5011"
                                 y3="-2.1630"
                                 z3="0.3348">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.7165"
                                 y3="3.4285"
                                 z3="-0.3020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.8114"
                                 y3="-2.8815"
                                 z3="-1.2354">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.9543"
                                 y3="3.6612"
                                 z3="-1.4468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.0861"
                                 y3="-3.0184"
                                 z3="-0.6856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.4063"
                                 y3="-0.2111"
                                 z3="1.9424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.7542"
                                 y3="2.2413"
                                 z3="0.1577">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.7808"
                                 y3="2.1980"
                                 z3="1.9071">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.3969"
                                 y3="-0.1004"
                                 z3="-1.1281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.1871"
                                 y3="-1.5459"
                                 z3="-0.1736">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.8441"
                                 y3="0.8691"
                                 z3="1.9219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.0872"
                                 y3="2.2774"
                                 z3="0.8901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.9719"
                                 y3="0.2283"
                                 z3="-0.1048">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.7271"
                                 y3="0.9393"
                                 z3="-1.1402">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.3147"
                                 y3="-1.2776"
                                 z3="-2.2140">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.9364"
                                 y3="-2.6525"
                                 z3="-1.1724">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.2579"
                                 y3="-2.4243"
                                 z3="-0.1243">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.6512"
                                 y3="-1.2869"
                                 z3="-1.4387">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.1947"
                                 y3="-2.9405"
                                 z3="-1.8109">
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                           <atom elementType="H"
                                 id="a40"
                                 x3="1.2300"
                                 y3="1.0691"
                                 z3="2.4296">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.1554"
                                 y3="0.7899"
                                 z3="-1.5223">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.9885"
                                 y3="-0.5099"
                                 z3="1.5936">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.1630"
                                 y3="2.0797"
                                 z3="1.2983">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.9775"
                                 y3="-1.7848"
                                 z3="-1.2308">
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                           </atom>
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                                 id="a45"
                                 x3="0.4387"
                                 y3="2.8886"
                                 z3="-2.7678">
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                           </atom>
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                                 id="a46"
                                 x3="5.4947"
                                 y3="-2.2682"
                                 z3="0.7608">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.4406"
                                 y3="4.1679"
                                 z3="0.0277">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.4913"
                                 y3="-3.5431"
                                 z3="-2.0350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.0843"
                                 y3="4.5821"
                                 z3="-2.0078">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.7562"
                                 y3="-3.7897"
                                 z3="-1.0538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 25 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">314.2295999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H25NO3/c1-2-22-15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,2,9,14-16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,24,25,20,22,21,23,8,16,18,17,19,6,9,7,14,15,5,12,11,4,3,2,1/E:(3,4)(5,6,7,8)(10,11,12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,18.3,20.3,23.1/rA:50OOO1NCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s4s5;s6;s4s8;s4;s2;s1s3s11;s10;s11;s11;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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9.024662 10.493865 10.342496 5.990731 6.524069 7.202945 4.791207 4.548243 5.501906 5.979000 3.605788 4.201968 2.542071 2.364433 1.764958 1.755368 0.000000 2.651374 0.973069 3.455467 6.239967 3.839755 4.531284 4.982900 5.951900 6.695649 7.367155 1.979902 2.510062 8.652412 2.504041 3.266017 3.630927 3.669986 2.679332 4.412949 4.609130 5.053192 3.903600 5.616074 4.719117 5.879578 3.885737 4.733860 4.199278 5.213383 5.029060 6.098561 6.613400 7.680982 6.946032 7.603533 7.315490 8.648404 9.089983 9.443776 0.000000 2.602506 4.028481 3.481989 4.786636 3.509337 4.162467 3.425007 5.343195 5.238099 5.316035 2.731223 2.683631 6.800826 2.165523 3.396932 1.085261 4.627872 3.408737 3.313202 2.137883 5.572571 3.874348 4.540465 3.389116 5.536571 4.423625 3.659882 4.729144 2.731714 3.572430 6.071556 5.959630 6.314151 4.899707 4.973409 5.358673 7.308618 7.116874 7.370410 4.104903 0.000000 5.037190 2.484637 4.530786 8.305752 6.319760 7.365639 6.904181 8.743288 9.109611 9.047006 2.727568 4.061908 10.464619 3.401882 2.163529 4.633246 1.085123 3.322146 3.407577 5.581486 2.140111 4.552173 3.874699 5.547980 3.390701 6.411272 7.422595 7.297563 6.953321 6.506483 8.945627 9.520099 10.131094 9.248542 9.166805 8.662882 10.564318 11.090617 11.008905 3.286557 5.107932 0.000000 4.304180 2.494946 5.115995 7.983268 5.700788 6.226330 6.589393 7.741475 8.363596 8.938648 2.728231 4.075643 10.351246 2.163802 3.402174 3.407601 3.322057 1.085149 4.633938 3.874788 4.551851 2.139996 5.581824 3.390822 5.547846 6.056379 6.028295 5.976068 6.446142 6.628351 8.122074 8.262658 9.425644 8.336694 8.917607 8.882542 10.538651 10.730503 11.065084 2.457161 4.320304 2.733986 0.000000 3.687876 4.024379 2.555343 5.306476 4.442606 5.722626 3.996729 6.708144 6.357977 5.497128 2.732905 2.666056 6.972984 3.398468 2.166322 3.314006 3.409166 4.629280 1.085019 4.540874 3.874261 5.573624 2.136811 5.537121 3.388570 4.898554 5.662420 6.311413 3.772841 3.345062 7.132582 7.601334 7.322200 6.322293 5.406599 4.990263 7.347402 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3256056 0.1388890 0.1136160</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="209">-0.05105 -0.04321 -0.04028 -0.02292 -0.01801 0.04849 0.06702 0.07686 0.08511 0.09281 0.09549 0.09780 0.10810 0.11292 0.11594 0.12163 0.12703 0.12861 0.13085 0.13383 0.13788 0.13955 0.14295 0.14784 0.15229 0.15584 0.16096 0.16614 0.16795 0.17280 0.18123 0.18439 0.18704 0.18834 0.19753 0.19973 0.20451 0.21152 0.21207 0.21540 0.21814 0.22104 0.22528 0.23624 0.23861 0.24404 0.24533 0.24908 0.25824 0.26380 0.26756 0.27398 0.27849 0.28184 0.28413 0.29126 0.29401 0.29576 0.30058 0.31056 0.31238 0.31541 0.32758 0.33120 0.33796 0.34164 0.35181 0.35373 0.35863 0.36053 0.36328 0.36635 0.37190 0.37502 0.37880 0.38482 0.38763 0.39128 0.39563 0.40843 0.41054 0.41536 0.41883 0.42333 0.42724 0.43064 0.43618 0.44254 0.44526 0.44940 0.46093 0.46391 0.47893 0.49104 0.49712 0.49852 0.50704 0.51616 0.51884 0.52318 0.52595 0.53444 0.54553 0.55113 0.55830 0.56478 0.56845 0.58897 0.59819 0.61205 0.62067 0.63035 0.64157 0.64275 0.65617 0.66829 0.67678 0.68926 0.69529 0.70388 0.73001 0.74492 0.75891 0.78520 0.79985 0.81435 0.82353 0.83590 0.84861 0.85543 0.86775 0.88589 0.89152 0.90424 0.91266 0.92376 0.92433 0.92985 0.94032 0.96119 0.96584 0.97111 0.97670 0.99629 1.00104 1.01185 1.01217 1.04055 1.04474 1.05481 1.05850 1.06533 1.08228 1.08786 1.10060 1.10843 1.12361 1.13209 1.13396 1.16184 1.17202 1.17665 1.18711 1.19536 1.20559 1.21897 1.23168 1.25301 1.26313 1.27562 1.32875 1.33268 1.35216 1.36167 1.38209 1.41286 1.43290 1.47430 1.50788 1.55164 1.59119 1.71877 1.81396 1.90567 22.29546 22.39361 22.49177 22.49463 22.54578 22.56169 22.56500 22.57476 22.58217 22.59899 22.63008 22.65092 22.65869 22.66824 22.69226 22.69807 22.70835 22.71691 22.72946 22.80397 22.83866 31.56955 41.53057 41.57864 41.60192</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="300">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="300">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                             dataType="xsd:double"
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                             rows="300">1.13228 0.85931 0.94180 0.90593 1.01903 1.18421 1.25943 0.16580 0.32887 0.45827 1.13229 0.85941 0.94135 0.93085 1.26931 1.16287 1.02734 0.48353 0.34522 0.29395 1.13248 0.85916 0.97412 0.85042 1.29897 1.08581 1.01618 0.39035 0.21507 0.36356 1.15940 0.83080 0.83351 0.76365 0.91206 0.97383 1.13467 0.04296 0.09640 0.30278 1.17435 0.81398 0.74529 0.53478 0.70152 0.93060 0.95135 -0.03903 0.01764 0.13350 1.17422 0.81417 0.72381 0.62432 0.87767 0.87804 0.93617 0.08518 0.13945 0.23359 1.17424 0.81408 0.72870 0.65282 0.81514 0.96008 0.89753 0.05864 0.24568 0.13236 1.17423 0.81421 0.72345 0.61685 0.87104 0.91355 0.89991 0.11411 0.14747 0.14735 1.17427 0.81418 0.73081 0.62050 0.91932 0.82883 0.91133 0.15960 0.06209 0.14954 1.17429 0.81418 0.73553 0.58888 0.90158 0.89477 0.85942 0.07515 0.14813 0.13170 1.17436 0.81352 0.72916 0.72180 0.88407 0.93009 0.74315 0.09840 0.02825 -0.00367 1.17453 0.81374 0.79949 0.26691 0.90262 0.83475 0.73961 0.02137 0.08087 0.18732 1.17420 0.81431 0.72627 0.67870 0.87602 0.92077 0.93286 0.13710 0.23052 0.24466 1.17431 0.81376 0.75442 0.36871 0.87255 0.86941 0.88812 -0.04774 -0.07430 -0.03260 1.17430 0.81377 0.75497 0.34821 0.90699 0.84869 0.87656 -0.13548 -0.06613 -0.00595 1.17431 0.81393 0.75314 0.52876 0.85731 0.91005 0.88361 0.19294 0.12523 0.11002 1.17431 0.81399 0.75213 0.53233 0.90646 0.87493 0.86888 0.08437 0.16694 0.21507 1.17430 0.81401 0.74912 0.52854 0.85638 0.89952 0.89949 0.18816 0.06921 0.25381 1.17431 0.81396 0.75257 0.52853 0.92693 0.86306 0.86104 0.18012 0.11557 0.15581 1.17437 0.81408 0.75509 0.51709 0.84533 0.89585 0.88648 0.15846 0.02937 0.18943 1.17437 0.81409 0.75497 0.51037 0.92060 0.85749 0.84830 0.17194 0.07253 0.10980 1.17438 0.81409 0.75500 0.51647 0.84985 0.90324 0.87211 0.18485 0.12009 0.04742 1.17437 0.81409 0.75494 0.51467 0.90240 0.86648 0.85921 0.01077 0.17067 0.19839 1.17438 0.81413 0.75542 0.52205 0.84085 0.90890 0.87730 0.10629 0.15153 0.09912 1.17438 0.81413 0.75560 0.52079 0.90876 0.86822 0.84942 0.07346 0.17132 0.11158 0.51720 0.24049 0.51521 0.27018 0.51832 0.25200 0.51801 0.30925 0.51743 0.17685 0.51604 0.26799 0.51781 0.27611 0.52238 0.25104 0.51985 0.30522 0.52088 0.29870 0.52029 0.25695 0.51148 0.25157 0.51762 0.26105 0.51434 0.26677 0.49172 0.14650 0.52168 0.25223 0.51747 0.22323 0.51798 0.20800 0.52102 0.25152 0.52127 0.24714 0.52115 0.24944 0.52093 0.24663 0.52123 0.24940 0.52044 0.24528 0.52084 0.24796</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.5512 3.0927 -1.8845</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9398</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-135.3115 -143.9333 -144.6156</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.2496 4.5322 8.8049</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.9753 -2.6465 -3.3288 -1.2496 4.5322 8.8049</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">62.9123 24.4765 11.8209 49.2370 5.2826 14.0257 7.9995 17.2713 -27.3126 3.7372</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8652.3266 -3229.0763 -1122.8759 -200.2874 98.7023 23.6193 -15.6522 -64.5760 -18.6768 -1893.4773 -1715.1218 -689.3940 66.6921 -49.0408 -5.3466</array>
                  </list>
               </module>
               <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="-0.885786"
                                 y3="0.148583"
                                 z3="0.942969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.410306"
                                 y3="1.170274"
                                 z3="1.457237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.120392"
                                 y3="-1.510023"
                                 z3="-0.508177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.44778"
                                 y3="-0.280408"
                                 z3="-0.244157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.278679"
                                 y3="-0.421202"
                                 z3="0.923136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.922398"
                                 y3="-0.061659"
                                 z3="2.264323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.044505"
                                 y3="0.197746"
                                 z3="-0.261113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.414345"
                                 y3="-0.473833"
                                 z3="2.236413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.132107"
                                 y3="0.125342"
                                 z3="1.008992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.173587"
                                 y3="0.111892"
                                 z3="-1.481415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.443995"
                                 y3="0.275073"
                                 z3="0.298149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.093465"
                                 y3="-0.493989"
                                 z3="0.184025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.512482"
                                 y3="-0.625754"
                                 z3="-1.66507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.653203"
                                 y3="1.106582"
                                 z3="-1.000144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.595766"
                                 y3="-0.730899"
                                 z3="0.527299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.19552"
                                 y3="0.683571"
                                 z3="-2.27327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.209675"
                                 y3="-0.817318"
                                 z3="1.799823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.371203"
                                 y3="2.323862"
                                 z3="-0.892536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.033114"
                                 y3="-1.583637"
                                 z3="-0.515228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.45134"
                                 y3="1.471204"
                                 z3="-3.419251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.25234"
                                 y3="-1.744765"
                                 z3="2.024799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.62859"
                                 y3="3.105353"
                                 z3="-2.039282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.070063"
                                 y3="-2.513787"
                                 z3="-0.285708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.169105"
                                 y3="2.683027"
                                 z3="-3.30874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.685389"
                                 y3="-2.59798"
                                 z3="0.984898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.196505"
                                 y3="-1.513511"
                                 z3="0.78078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.838831"
                                 y3="1.032601"
                                 z3="2.419186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.387159"
                                 y3="-0.558569"
                                 z3="3.093105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.973203"
                                 y3="1.314646"
                                 z3="-0.186825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.571729"
                                 y3="-0.113924"
                                 z3="-1.209227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.498391"
                                 y3="-1.57619"
                                 z3="2.192158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.913656"
                                 y3="-0.135387"
                                 z3="3.163321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.173929"
                                 y3="-0.236388"
                                 z3="0.978963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.166486"
                                 y3="1.244023"
                                 z3="1.106103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.346277"
                                 y3="1.219127"
                                 z3="-1.518537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.513455"
                                 y3="-0.135574"
                                 z3="-2.334346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.358932"
                                 y3="-1.716622"
                                 z3="-1.591064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.265031"
                                 y3="-0.328762"
                                 z3="-0.913037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.934955"
                                 y3="-0.397547"
                                 z3="-2.660716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.466591"
                                 y3="1.453804"
                                 z3="1.58395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.638435"
                                 y3="-0.253949"
                                 z3="-2.377407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.868758"
                                 y3="-0.148412"
                                 z3="2.593632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.713262"
                                 y3="2.644673"
                                 z3="0.095783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.569835"
                                 y3="-1.525954"
                                 z3="-1.504214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.089338"
                                 y3="1.134952"
                                 z3="-4.397562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.724492"
                                 y3="-1.799778"
                                 z3="3.012475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.187813"
                                 y3="4.042951"
                                 z3="-1.942289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.398234"
                                 y3="-3.170313"
                                 z3="-1.099381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.36762"
                                 y3="3.290853"
                                 z3="-4.198701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.492848"
                                 y3="-3.318006"
                                 z3="1.16048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 25 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">314.2295999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H25NO3/c1-2-22-15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,2,9,14-16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,24,25,20,22,21,23,8,16,18,17,19,6,9,7,14,15,5,12,11,4,3,2,1/E:(3,4)(5,6,7,8)(10,11,12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,18.3,20.3,23.1/rA:50OOO1NCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s4s5;s6;s4s8;s4;s2;s1s3s11;s10;s11;s11;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 2.565222 0.000000 2.332944 3.659219 0.000000 3.779035 6.270279 4.506433 0.000000 1.505058 4.052983 2.809339 2.467265 0.000000 2.436794 4.576175 4.199494 2.943996 1.530499 0.000000 2.472306 4.872769 3.395283 1.482599 1.540141 2.541658 0.000000 3.809347 6.102193 5.200432 2.488325 2.507695 1.548086 2.926622 0.000000 4.246898 6.640480 5.485754 1.484359 2.906567 2.548261 2.444687 1.542969 0.000000 4.925873 7.287215 5.395607 1.487112 3.800862 4.373616 2.455504 3.839501 2.490789 0.000000 2.420676 1.464925 2.506798 5.942698 3.838451 4.800481 4.523868 6.215937 6.616104 6.854624 0.000000 1.395646 2.474856 1.247879 4.566384 2.485689 3.689171 3.243994 4.953085 5.326419 5.557213 1.558336 0.000000 6.249894 8.703166 6.555848 2.530070 4.966462 5.352292 3.830942 4.432475 3.101644 1.539640 8.244468 6.861126 0.000000 3.337651 2.470178 3.199108 6.302162 4.636035 5.740876 4.841550 7.056071 7.144220 6.915641 1.555872 2.529202 8.373860 0.000000 3.614896 2.425811 3.009445 7.099973 4.900286 5.823681 5.770323 7.220028 7.790070 8.068957 1.546307 2.536823 9.368976 2.568627 0.000000 3.868106 3.768249 3.107899 6.073993 4.848463 6.172711 4.718327 7.290227 7.150086 6.443553 2.615493 2.939298 7.842037 1.417484 3.435783 0.000000 4.294178 2.702890 4.110481 7.943723 5.572030 6.195894 6.662775 7.644231 8.432043 9.050362 2.562415 3.525069 10.322913 3.736819 1.415511 4.785350 0.000000 4.325378 2.788462 4.588513 7.328106 5.696792 6.608985 5.852260 7.978789 8.046673 7.884380 2.544598 3.779862 9.392385 1.417347 3.376081 2.445242 4.221238 0.000000 4.526003 3.756082 3.154374 7.598399 5.624526 6.746143 6.338403 8.016723 8.480253 8.435537 2.577147 3.212137 9.662199 3.062120 1.416086 3.407007 2.444971 3.981085 0.000000 5.122544 4.885937 4.453360 6.924521 6.029144 7.333640 5.639872 8.377110 8.047513 7.035098 3.905105 4.323125 8.420027 2.454746 4.661998 1.413889 5.963876 2.820897 4.501935 0.000000 5.581708 4.110564 5.058840 9.109588 6.754235 7.373404 7.889403 8.761933 9.622734 10.226868 3.866248 4.716899 11.434541 4.902650 2.452482 5.806407 1.413479 5.348201 2.822094 6.915616 0.000000 5.476052 4.177846 5.585954 8.047413 6.730067 7.704833 6.618162 8.983043 8.854426 8.375321 3.857114 4.932060 9.880304 2.454847 4.615761 2.823733 5.519397 1.411383 4.947020 2.441449 6.532761 0.000000 5.758324 4.866669 4.314736 8.805870 6.793139 7.836460 7.613809 9.083374 9.660289 9.683438 3.874901 4.484815 10.837784 4.411201 2.452187 4.736718 2.822714 5.163062 1.411779 5.705870 2.441939 6.060329 0.000000 5.816597 5.057543 5.537745 7.871263 6.879521 8.032169 6.530420 9.168222 8.859586 7.991558 4.397008 5.157628 9.435022 2.842702 5.152876 2.453139 6.279540 2.451099 5.172490 1.412769 7.238222 1.414570 6.305493 0.000000 6.211550 5.014879 5.148637 9.502446 7.296603 8.120854 8.313837 9.427802 10.188242 10.517867 4.385509 5.114092 11.674944 5.182501 2.839351 5.793395 2.452058 5.753672 2.451383 6.812772 1.413118 6.775256 1.414268 7.256449 0.000000 2.122933 4.546359 2.443699 2.763924 1.104606 2.199021 2.175556 2.849318 3.369818 4.077067 4.084753 2.576723 5.039638 4.985662 4.862365 5.065592 5.545261 6.195915 5.388272 6.313126 6.571809 7.250392 6.434891 7.307096 6.969807 0.000000 2.602899 4.358837 4.735430 3.377292 2.159972 1.108319 2.814833 2.187462 2.840929 4.638262 4.838930 3.990586 5.738206 5.645853 6.018638 6.198140 6.355331 6.307084 7.066486 7.258463 7.625877 7.353021 8.223510 7.785401 8.476566 3.095099 0.000000 2.716112 4.481707 4.360358 3.932029 2.177016 1.104663 3.500699 2.202404 3.513687 5.398141 4.815026 3.823665 6.297860 5.987648 5.607369 6.570881 5.750137 6.843664 6.591676 7.827186 6.828710 8.057509 7.545526 8.500065 7.656675 2.509006 1.786056 0.000000 2.644513 4.683902 4.027475 2.172984 2.174293 2.811570 1.121636 3.338807 2.739578 2.822104 4.563721 3.579545 4.298472 4.701958 5.975587 4.704228 6.835205 5.484452 6.677106 5.481758 8.152285 6.165899 8.017124 6.169453 8.679609 3.088364 2.624671 3.822345 0.000000 2.746500 4.961432 2.906822 2.116280 2.174229 3.491597 1.104344 3.923927 3.396068 2.625785 4.306918 3.031313 3.999912 4.402658 5.486272 3.995041 6.555439 5.520477 5.835749 4.856123 7.725703 6.172200 7.122193 5.891214 7.978125 2.461658 3.814609 4.329184 1.802027 0.000000 4.193594 6.557124 5.144225 2.759935 2.805625 2.186953 3.358448 1.106442 2.167184 4.098859 6.505874 5.127270 4.453998 7.431700 7.335757 7.580711 7.755262 8.480392 8.003347 8.727762 8.753954 9.519232 8.968685 9.636198 9.318978 2.700851 3.100237 2.510888 4.042609 4.173687 0.000000 4.608073 6.678920 6.192326 3.442235 3.470335 2.186033 3.915540 1.105901 2.181016 4.658571 6.985515 5.837471 5.109801 7.874044 7.980894 8.218835 8.265148 8.692931 8.875828 9.296482 9.375597 9.718794 9.912608 9.999827 10.146505 3.867640 2.494561 2.562655 4.134179 4.960268 1.786482 0.000000 5.302259 7.728393 6.362313 2.116022 3.900031 3.500732 3.394047 2.175706 1.103242 2.678701 7.665367 6.322856 2.693907 8.184401 8.795230 8.107535 9.437336 9.114640 9.424295 8.966877 10.586598 9.887435 10.570019 9.824133 11.113142 4.182131 3.848045 4.348910 3.742915 4.216517 2.464617 2.523868 0.000000 4.421651 6.586572 5.971075 2.159544 3.338545 2.842923 2.732541 2.189599 1.123414 2.824362 6.729793 5.615871 3.603772 7.138861 8.030435 7.225607 8.653927 7.872571 8.823708 8.020354 9.924271 8.609368 10.068372 8.681733 10.575213 4.065786 2.680833 3.862923 2.546987 3.733302 3.095071 2.489746 1.795193 0.000000 5.205868 7.383024 5.981551 2.163318 4.250013 4.671791 2.814692 4.223063 2.762361 1.121235 7.092206 5.951830 2.187485 7.019553 8.429952 6.606932 9.400157 7.821241 8.892487 7.062851 10.652387 8.211427 10.204017 7.863130 11.021425 4.761851 4.672017 5.760540 2.722877 3.093673 4.722495 4.893022 3.006831 2.630909 0.000000 4.897093 7.153481 4.952070 2.096229 3.960682 4.866690 2.562657 4.584329 3.410090 1.106574 6.526091 5.262543 2.164328 6.430452 7.686640 5.767766 8.786516 7.451587 7.896631 6.271965 9.921230 7.848534 9.139452 7.317826 10.084620 4.119584 5.173496 5.844423 3.014525 2.244250 4.750245 5.512214 3.707472 3.763831 1.787274 0.000000 6.313133 8.831046 6.335196 2.743970 4.964653 5.423345 4.052037 4.469398 3.414414 2.181864 8.271738 6.802882 1.104105 8.515514 9.254497 7.955884 10.191423 9.645139 9.454398 8.631620 11.210457 10.209207 10.540558 9.748577 11.374946 4.795070 6.002619 6.249600 4.756431 4.130054 4.218305 5.214720 2.971592 4.178763 3.106341 2.541253 0.000000 6.660885 9.117389 7.252941 2.895970 5.314489 5.387524 4.302913 4.250470 2.906850 2.211643 8.813553 7.441661 1.104576 9.033421 9.973545 8.628788 10.831333 9.994690 10.381944 9.246411 11.970204 10.533058 11.560806 10.188876 12.311135 5.473811 5.705109 6.316298 4.652737 4.707544 4.341959 4.709889 2.186024 3.309754 2.538544 3.103000 1.790780 0.000000 7.062383 9.437107 7.232516 3.469801 5.875838 6.361559 4.609563 5.508282 4.121945 2.180068 8.911459 7.582911 1.105383 8.875605 10.055307 8.211185 11.089912 9.855815 10.265103 8.625402 12.203468 10.203817 11.455547 9.632953 12.375977 5.961726 6.680491 7.335859 4.974658 4.607060 5.556656 6.170396 3.721881 4.473384 2.538130 2.457399 1.793299 1.779905 0.000000 1.985795 0.993501 3.675026 5.522726 3.389517 3.774226 4.160496 5.288196 5.782802 6.558109 1.999503 2.427532 7.974218 2.864639 3.228440 4.000343 3.567788 3.243075 4.496626 5.099222 4.975650 4.530968 5.676479 5.324281 5.879972 4.067200 3.435235 3.804087 3.871330 4.414861 5.848232 5.828121 6.878899 5.657199 6.593174 6.532995 8.168236 8.318081 8.730840 0.000000 3.675620 4.162775 2.376460 5.515527 4.408074 5.853389 4.271624 6.845894 6.701546 5.892050 2.843834 2.629742 7.195921 2.185784 3.534960 1.095506 4.937399 3.442736 3.312140 2.173110 5.887467 3.919178 4.610655 3.440372 5.759984 4.426909 6.062499 6.258874 4.505893 3.418977 7.001159 7.844708 7.594329 6.933677 6.222893 5.153430 7.191724 8.038331 7.580048 4.317210 0.000000 4.112115 2.270992 4.517767 7.848706 5.418586 5.801160 6.575414 7.299116 8.160874 9.019594 2.734690 3.691596 10.313683 3.995974 2.164150 5.213315 1.092608 4.302681 3.428104 6.386470 2.187741 5.666441 3.915192 6.583658 3.447979 5.550389 5.831105 5.295504 6.633249 6.637908 7.514959 7.803248 9.186135 8.289558 9.287998 8.875933 10.252864 10.724875 11.125782 3.058915 5.449468 0.000000 4.461091 2.392719 5.065162 7.742879 5.916382 6.617210 6.266315 8.069086 8.290403 8.432374 2.695736 4.089294 9.945384 2.165757 3.405070 3.429559 3.890445 1.093937 4.284186 3.914708 5.035577 2.185840 5.347537 3.447949 5.671439 6.470357 6.230787 6.727480 5.846770 6.102789 8.615011 8.678041 9.384171 8.066784 8.342325 8.115463 10.206422 10.460658 10.485298 2.946242 4.338615 3.750301 0.000000 4.553471 4.169454 2.868740 7.237820 5.533588 6.819872 6.003104 7.992372 8.268185 7.914774 2.785628 3.169781 9.128237 2.832763 2.181703 2.713336 3.439218 3.903163 1.093640 3.728452 3.915691 4.662483 2.170542 4.597001 3.438094 5.285769 7.154924 6.829565 6.366301 5.340087 7.976560 8.928729 9.180553 8.621902 8.378574 7.266036 8.931225 9.925087 9.641153 4.779054 2.471997 4.333511 4.469305 0.000000 5.778868 5.863697 4.856610 7.064962 6.486523 7.868076 5.922602 8.768599 8.304006 6.983896 4.786948 4.963482 8.267664 3.444009 5.477680 2.174313 6.834821 3.916872 5.122647 1.095994 7.716481 3.437042 6.253428 2.178983 7.472432 6.680295 7.868229 8.429954 5.853788 5.012842 9.055242 9.737384 9.140166 8.332921 7.050746 6.104293 8.454859 9.169507 8.351914 6.022290 2.492667 7.327356 5.010642 4.200447 0.000000 6.289212 4.714213 5.995987 9.851128 7.437083 7.877545 8.663936 9.267079 10.240731 11.037278 4.736480 5.581365 12.228138 5.829310 3.442395 6.823472 2.174954 6.147478 3.918184 7.923380 1.096110 7.346657 3.437456 8.159860 2.179387 7.277542 8.098038 7.219604 8.898858 8.596495 9.261991 9.781966 11.196202 10.522853 11.448330 10.802673 12.001741 12.701268 13.042012 5.545828 6.938032 2.519164 5.683774 5.011787 8.759888 0.000000 6.331274 4.792555 6.620908 8.937413 7.617208 8.478095 7.513570 9.780372 9.658094 9.250872 4.717771 5.888975 10.768908 3.444551 5.407313 3.919721 6.134012 2.173500 5.806801 3.436661 7.097089 1.096006 6.820076 2.180446 7.410339 8.202454 8.025279 8.809624 6.963003 7.140680 10.380083 10.447945 10.699937 9.323144 8.999124 8.770593 11.155106 11.376870 11.077210 5.151999 5.015177 6.184165 2.516767 5.620188 4.346081 7.813358 0.000000 6.565602 5.857022 4.850162 9.345315 7.498623 8.635385 8.212239 9.801024 10.302134 10.126134 4.748821 5.228850 11.217776 5.082998 3.441761 5.146631 3.918500 5.859829 2.173091 5.967383 3.437146 6.587794 1.095804 6.641677 2.180422 7.054826 9.078540 8.392836 8.676733 7.611436 9.619011 10.681418 11.166828 10.762639 10.695717 9.494892 10.866075 12.005869 11.771456 6.636305 4.926928 5.010940 6.171030 2.492158 6.353118 4.346513 7.362526 0.000000 6.848012 6.115794 6.546646 8.651126 7.848608 8.999683 7.373126 10.078620 9.663665 8.623180 5.492692 6.221341 10.030718 3.938552 6.209800 3.446595 7.319045 3.444678 6.145853 2.181337 8.224450 2.183026 7.204419 1.095851 8.180470 8.289051 8.717984 9.518213 6.965983 6.702732 10.567557 10.906670 10.592812 9.438920 8.424935 7.909830 10.393617 10.802090 10.124603 6.358279 4.344284 7.629906 4.356559 5.522931 2.514250 9.136215 2.515902 7.448210 0.000000 7.263025 6.074527 6.128760 10.488856 8.297255 9.090580 9.341726 10.363370 11.170016 11.511588 5.481519 6.171052 12.623784 6.244050 3.935369 6.802227 3.446024 6.766847 3.444753 7.761718 2.181971 7.726707 2.182326 8.187405 1.096019 7.907372 9.483090 8.569950 9.744266 8.995502 10.194270 11.065070 12.068264 11.594675 12.051944 11.066517 12.271924 13.266444 13.325949 6.943541 6.743176 4.357304 6.664325 4.342356 8.373266 2.515010 8.314088 2.515346 9.064485 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3176292 0.1220354 0.1029505</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= 290 290 290 290 290 MxSgAt= 50 MxSgA2= 50.</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 20100 NPrTT= 102075 LenC2= 16844 LenP2D= 51520.</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= 300 RedAO= T EigKep= 9.19D-04 NBF= 300</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300</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= 285 285 286 286 286 MxSgAt= 50 MxSgA2= 50.</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">-1093.67460705211</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.70378278468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029175732574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.99436767199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.290584887311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.92955552017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.064812151823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1094.06758827612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.138032755951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1094.16890909630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101320820175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1094.17123950761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002330411310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1094.17143515074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000195643135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1094.17147952407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044373326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1094.17124379861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000235725453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1094.17124314345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000655162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1094.17124476981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001626364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1094.17124508489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000315073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1094.17124519613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000111240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1094.17124520134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1094.17124520149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1094.17124520150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-1094.17124520</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.090456179628e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.016528337256e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.598742054390e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1033211975.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      292850 IEndB=      292850 NGot=  4160749568 MDV=  3141172894</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3141172894 LenY=  3141082453</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  45150 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-6.10304894e-01 1.21674546e+00 -7.41414047e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">0.022313059 0.018270652 0.003329802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024645779 -0.009688022 0.023314702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008255517 -0.032648078 0.010493042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002761749 0.005541435 0.004986948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032695053 -0.006222000 0.003898286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007073376 0.006175855 0.000791745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010289893 -0.007824799 0.000534007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000629873 -0.000253116 0.001114207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005521311 0.004994627 0.015211980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005550711 -0.012636478 0.009286430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003583686 0.002804942 -0.009446341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018093359 0.010650425 -0.019698703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008040599 -0.006247641 -0.007635182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009431143 -0.040525976 0.020950070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032267550 0.031903389 0.022539047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007435683 0.008416296 -0.026167029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023416202 -0.001420974 0.008456935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016167379 0.017853322 0.006410224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002692146 -0.014256217 -0.021878239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006726409 -0.000088190 -0.010777756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011690206 -0.001454815 0.003748994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008421563 0.009330362 0.002495971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003091975 -0.006162441 -0.010160566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001935375 0.012564759 -0.006037529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008066665 -0.010138596 -0.003992839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002287505 -0.007321397 0.003113043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002680097 0.001509476 -0.006904276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002476448 0.002390458 0.005912561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004664658 0.012062836 -0.011835283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003401601 -0.004344404 0.004879567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002752921 -0.004335619 0.004138106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003631520 0.005528183 -0.001018656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004532473 -0.006238400 -0.002776402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002577852 0.007863768 -0.013364282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003142390 0.006228410 -0.013542893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006636474 -0.003188165 0.001642389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000605244 -0.000189685 0.005850747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004562850 0.004569808 -0.000493484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002124622 -0.005151209 -0.004448385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007612509 0.014437117 0.005674543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004055918 -0.005153762 0.001231886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003610087 0.004219697 0.005203828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001439725 -0.004791081 0.005569158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006387649 0.001178665 0.000921905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003613586 0.001502456 -0.005579552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006090017 -0.000717516 0.002527676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004487212 0.004618044 0.001770931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001922875 -0.004282228 -0.004710537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000687532 0.005768995 -0.003359023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004095851 -0.005103167 -0.002171772</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.040525976</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010663467</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">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">-1094.21066122402</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1094.21076146952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000100245499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1094.21075966323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001806288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1094.21074398544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000015677794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1094.21074250333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001482112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1094.21074477091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002267581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1094.21074487587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1094.21074490557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1094.21074490751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1094.21074490768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1094.21074490774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</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">-1094.21074491</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.088654052968e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.879298744823e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.531301430712e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1033211975.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      292850 IEndB=      292850 NGot=  4160749568 MDV=  3141172894</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3141172894 LenY=  3141082453</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  45150 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <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="300">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="300">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="300">-18.820251 -18.772941 -18.762806 -13.995394 -10.039064 -9.988231 -9.967183 -9.926919 -9.923600 -9.923185 -9.919284 -9.912090 -9.906945 -9.906234 -9.905709 -9.905134 -9.904222 -9.904108 -9.901021 -9.898417 -9.897682 -9.897394 -9.896272 -9.893544 -9.886731 -1.021368 -0.948027 -0.936063 -0.849102 -0.779687 -0.767845 -0.741220 -0.713703 -0.693927 -0.674944 -0.673108 -0.670751 -0.664437 -0.630684 -0.595331 -0.588295 -0.554980 -0.547094 -0.541932 -0.533123 -0.521783 -0.509277 -0.502423 -0.479524 -0.469291 -0.452485 -0.449677 -0.429799 -0.421168 -0.420260 -0.415033 -0.404991 -0.401245 -0.397707 -0.394528 -0.386839 -0.381783 -0.374631 -0.373308 -0.371150 -0.365194 -0.360123 -0.357238 -0.344682 -0.331140 -0.326839 -0.324096 -0.319821 -0.316884 -0.312193 -0.307608 -0.305473 -0.298918 -0.296363 -0.295138 -0.293607 -0.291576 -0.287022 -0.264992 -0.244322 -0.234445 -0.225395 -0.217002 -0.213859 -0.211301 -0.171432 -0.061722 -0.042840 -0.035715 -0.026947 -0.025513 0.027447 0.069217 0.077227 0.082090 0.090312 0.096953 0.100446 0.101665 0.102840 0.109768 0.110259 0.118990 0.122240 0.127931 0.132272 0.134895 0.137192 0.140960 0.142958 0.145715 0.148423 0.151791 0.157383 0.162831 0.168631 0.169138 0.171243 0.174877 0.178221 0.178696 0.188038 0.193721 0.196750 0.199122 0.202637 0.203861 0.209073 0.218611 0.225496 0.226157 0.229697 0.234760 0.243679 0.245893 0.253247 0.257395 0.266677 0.267961 0.271838 0.275801 0.283690 0.285726 0.290232 0.296206 0.299483 0.305445 0.311833 0.315868 0.322705 0.331565 0.339292 0.342781 0.348246 0.351307 0.354616 0.358241 0.359812 0.364444 0.366872 0.369564 0.371244 0.376490 0.381636 0.391852 0.395718 0.401295 0.407122 0.411000 0.412863 0.416917 0.423499 0.428108 0.431175 0.439088 0.442333 0.452449 0.454761 0.460636 0.466630 0.471461 0.475434 0.480924 0.489861 0.492656 0.495579 0.505498 0.516346 0.520544 0.526777 0.545177 0.552306 0.565621 0.587096 0.592415 0.598468 0.617392 0.620641 0.623848 0.633721 0.641922 0.650884 0.658711 0.660768 0.680701 0.684793 0.706238 0.722759 0.731730 0.753105 0.776318 0.792964 0.811852 0.825848 0.833209 0.849306 0.851030 0.869793 0.878952 0.887166 0.897769 0.904214 0.916639 0.926553 0.932899 0.939708 0.952109 0.960919 0.966228 0.980662 0.986810 1.003550 1.015151 1.022053 1.036237 1.043171 1.052984 1.056412 1.063321 1.072250 1.083911 1.092957 1.101113 1.115053 1.123022 1.130103 1.142897 1.152649 1.165653 1.170840 1.204779 1.213021 1.217233 1.225032 1.228343 1.240425 1.303129 1.312645 1.329762 1.367473 1.388692 1.404005 1.442895 1.459932 1.515198 1.538476 1.560309 1.730074 1.764414 1.850584 22.285448 22.383815 22.461017 22.473417 22.546512 22.559586 22.560484 22.565246 22.569341 22.585588 22.611195 22.640553 22.645755 22.654283 22.671194 22.677407 22.688927 22.699702 22.710989 22.779836 22.797848 31.541106 41.513154 41.553302 41.592226</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="300">29.115466 29.116382 29.116905 22.049260 15.955426 15.958046 15.958829 15.956854 15.959061 15.958213 15.954322 15.954396 15.956781 15.955557 15.955962 15.955926 15.954259 15.957618 15.954482 15.956019 15.955644 15.956017 15.954275 15.954575 15.956961 2.464981 2.704984 2.601982 1.701709 1.535574 1.500682 1.522861 1.636851 1.514538 1.464770 1.605983 1.629603 1.620334 1.729664 1.495156 1.608949 1.437999 1.467221 1.484715 1.495436 1.585132 1.193396 1.602823 1.643775 1.060685 1.168292 1.126766 1.347276 1.563250 1.828052 1.114502 1.287564 1.448508 1.368362 1.350588 1.397883 1.252519 1.333796 1.241194 1.246790 1.318959 1.390354 1.231227 1.616857 1.330621 1.358985 1.330160 1.358464 1.455042 1.366384 1.166726 1.434718 1.465110 1.501188 1.265461 1.539573 1.414190 1.610420 2.128362 2.320564 1.673093 1.152473 1.430114 1.678503 1.265909 1.661186 2.193056 1.446622 1.481678 1.498852 1.486633 2.173552 1.726355 1.195453 1.457208 1.218215 1.315557 1.402706 1.462712 1.445994 1.278180 1.437708 1.286377 1.530203 1.309015 1.423017 1.435654 1.258555 1.205214 1.238936 1.356449 1.119915 1.247732 1.544265 1.471020 1.411571 1.448246 1.470722 1.257959 1.291947 1.344086 1.305376 1.512651 1.117599 1.469338 1.597791 1.526908 1.585948 1.219137 1.445584 1.355485 1.269475 1.419519 1.515440 1.566836 1.555925 1.557409 1.474906 1.428585 1.507797 1.333282 1.388711 1.674097 1.513530 1.422095 1.473164 1.531989 1.580812 1.372120 1.582200 1.798413 1.596696 1.888156 1.548067 1.475895 1.768428 1.615377 1.937723 1.842914 1.902832 2.123242 1.728130 1.565156 1.727072 1.680544 1.827993 1.715686 1.815066 1.858795 1.849201 2.060356 2.060018 1.928249 1.833606 2.257872 2.090788 2.193680 2.309675 2.064396 2.163875 2.261641 1.924315 1.933004 2.161874 2.050351 2.110026 2.106478 2.016179 2.068598 1.837781 2.137743 1.893650 1.944983 2.022979 2.325686 1.917822 2.856887 2.253623 2.298402 3.133904 2.372052 1.854716 1.980663 2.176706 1.973294 2.164233 2.236313 2.840403 2.632495 2.494669 2.443615 2.687438 2.607151 2.507738 2.878710 2.561734 2.614200 2.786122 2.796247 2.816536 2.812545 2.948236 2.921790 2.872078 2.999844 3.014447 2.927214 2.959071 2.881256 2.902352 3.045878 2.964277 3.007371 2.949344 2.672199 2.946467 2.822460 2.912154 3.020566 2.839375 2.639743 2.774692 2.679219 2.703447 2.662099 2.667137 2.751685 2.680451 2.784719 2.677995 2.731354 2.756710 2.687894 2.860858 2.684163 2.794168 2.884342 2.878555 2.881949 3.048639 2.886039 2.822685 3.288624 3.079292 2.960657 3.055210 3.934783 5.188144 5.046349 5.344605 57.409309 57.405481 57.408468 57.400099 57.410030 57.407388 57.407821 57.410248 57.406348 57.405004 57.393412 57.386384 57.384090 57.394862 57.382958 57.395079 57.398106 57.397761 57.399425 57.381987 57.385067 80.072454 105.848130 105.840990 105.840722</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.088654052968D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10496.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jun  3 02:09:08 2017</scalar>
               </property>
               <property>
                  <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="50">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O O N C C C C C C C C C C C C C C C C C C C C C 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="50">-0.254933 -0.446140 -0.186112 -0.050041 0.036037 -0.486609 -0.479282 -0.422161 -0.370472 -0.323623 -0.119140 0.178796 -0.735412 0.413365 0.484091 -0.349294 -0.389402 -0.432534 -0.371891 -0.265566 -0.234469 -0.237485 -0.265989 -0.249950 -0.247650 0.242308 0.214603 0.229678 0.172736 0.305715 0.215979 0.206080 0.226573 0.174926 0.180422 0.222753 0.236949 0.221323 0.218898 0.361772 0.226093 0.259300 0.274019 0.227464 0.231586 0.229409 0.232435 0.229368 0.234277 0.231204</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-9.98823 -9.96718 -9.92692 -9.92360 -9.92318 -9.91928 -9.91209 -9.90695 -9.90623 -9.90571 -9.90513 -9.90422 -9.90411 -9.90102 -9.89842 -9.89768 -9.89739 -9.89627 -9.89354 -9.88673 -1.02137 -0.94803 -0.93606 -0.84910 -0.77969 -0.76785 -0.74122 -0.71370 -0.69393 -0.67494 -0.67311 -0.67075 -0.66444 -0.63068 -0.59533 -0.58829 -0.55498 -0.54709 -0.54193 -0.53312 -0.52178 -0.50928 -0.50242 -0.47952 -0.46929 -0.45248 -0.44968 -0.42980 -0.42117 -0.42026 -0.41503 -0.40499 -0.40125 -0.39771 -0.39453 -0.38684 -0.38178 -0.37463 -0.37331 -0.37115 -0.36519 -0.36012 -0.35724 -0.34468 -0.33114 -0.32684 -0.32410 -0.31982 -0.31688 -0.31219 -0.30761 -0.30547 -0.29892 -0.29636 -0.29514 -0.29361 -0.29158 -0.28702 -0.26499 -0.24432 -0.23445 -0.22539 -0.21700 -0.21386 -0.21130 -0.17143</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="209">-0.06172 -0.04284 -0.03571 -0.02695 -0.02551 0.02745 0.06922 0.07723 0.08209 0.09031 0.09695 0.10045 0.10167 0.10284 0.10977 0.11026 0.11899 0.12224 0.12793 0.13227 0.13490 0.13719 0.14096 0.14296 0.14571 0.14842 0.15179 0.15738 0.16283 0.16863 0.16914 0.17124 0.17488 0.17822 0.17870 0.18804 0.19372 0.19675 0.19912 0.20264 0.20386 0.20907 0.21861 0.22550 0.22616 0.22970 0.23476 0.24368 0.24589 0.25325 0.25740 0.26668 0.26796 0.27184 0.27580 0.28369 0.28573 0.29023 0.29621 0.29948 0.30544 0.31183 0.31587 0.32271 0.33156 0.33929 0.34278 0.34825 0.35131 0.35462 0.35824 0.35981 0.36444 0.36687 0.36956 0.37124 0.37649 0.38164 0.39185 0.39572 0.40129 0.40712 0.41100 0.41286 0.41692 0.42350 0.42811 0.43118 0.43909 0.44233 0.45245 0.45476 0.46064 0.46663 0.47146 0.47543 0.48092 0.48986 0.49266 0.49558 0.50550 0.51635 0.52054 0.52678 0.54518 0.55231 0.56562 0.58710 0.59241 0.59847 0.61739 0.62064 0.62385 0.63372 0.64192 0.65088 0.65871 0.66077 0.68070 0.68479 0.70624 0.72276 0.73173 0.75311 0.77632 0.79296 0.81185 0.82585 0.83321 0.84931 0.85103 0.86979 0.87895 0.88717 0.89777 0.90421 0.91664 0.92655 0.93290 0.93971 0.95211 0.96092 0.96623 0.98066 0.98681 1.00355 1.01515 1.02205 1.03624 1.04317 1.05298 1.05641 1.06332 1.07225 1.08391 1.09296 1.10111 1.11505 1.12302 1.13010 1.14290 1.15265 1.16565 1.17084 1.20478 1.21302 1.21723 1.22503 1.22834 1.24042 1.30313 1.31264 1.32976 1.36747 1.38869 1.40401 1.44289 1.45993 1.51520 1.53848 1.56031 1.73007 1.76441 1.85058 22.28545 22.38382 22.46102 22.47342 22.54651 22.55959 22.56048 22.56525 22.56934 22.58559 22.61120 22.64055 22.64575 22.65428 22.67119 22.67741 22.68893 22.69970 22.71099 22.77984 22.79785 31.54111 41.51315 41.55330 41.59223</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="300">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="300">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="300">-18.82025 -18.77294 -18.76281 -13.99539 -10.03906 -9.98823 -9.96718 -9.92692 -9.92360 -9.92318 -9.91928 -9.91209 -9.90695 -9.90623 -9.90571 -9.90513 -9.90422 -9.90411 -9.90102 -9.89842 -9.89768 -9.89739 -9.89627 -9.89354 -9.88673 -1.02137 -0.94803 -0.93606 -0.84910 -0.77969 -0.76785 -0.74122 -0.71370 -0.69393 -0.67494 -0.67311 -0.67075 -0.66444 -0.63068 -0.59533 -0.58829 -0.55498 -0.54709 -0.54193 -0.53312 -0.52178 -0.50928 -0.50242 -0.47952 -0.46929 -0.45248 -0.44968 -0.42980 -0.42117 -0.42026 -0.41503 -0.40499 -0.40125 -0.39771 -0.39453 -0.38684 -0.38178 -0.37463 -0.37331 -0.37115 -0.36519 -0.36012 -0.35724 -0.34468 -0.33114 -0.32684 -0.32410 -0.31982 -0.31688 -0.31219 -0.30761 -0.30547 -0.29892 -0.29636 -0.29514 -0.29361 -0.29158 -0.28702 -0.26499 -0.24432 -0.23445 -0.22539 -0.21700 -0.21386 -0.21130 -0.17143 -0.06172 -0.04284 -0.03571 -0.02695 -0.02551 0.02745 0.06922 0.07723 0.08209 0.09031 0.09695 0.10045 0.10167 0.10284 0.10977 0.11026 0.11899 0.12224 0.12793 0.13227 0.13490 0.13719 0.14096 0.14296 0.14571 0.14842 0.15179 0.15738 0.16283 0.16863 0.16914 0.17124 0.17488 0.17822 0.17870 0.18804 0.19372 0.19675 0.19912 0.20264 0.20386 0.20907 0.21861 0.22550 0.22616 0.22970 0.23476 0.24368 0.24589 0.25325 0.25740 0.26668 0.26796 0.27184 0.27580 0.28369 0.28573 0.29023 0.29621 0.29948 0.30544 0.31183 0.31587 0.32271 0.33156 0.33929 0.34278 0.34825 0.35131 0.35462 0.35824 0.35981 0.36444 0.36687 0.36956 0.37124 0.37649 0.38164 0.39185 0.39572 0.40129 0.40712 0.41100 0.41286 0.41692 0.42350 0.42811 0.43118 0.43909 0.44233 0.45245 0.45476 0.46064 0.46663 0.47146 0.47543 0.48092 0.48986 0.49266 0.49558 0.50550 0.51635 0.52054 0.52678 0.54518 0.55231 0.56562 0.58710 0.59241 0.59847 0.61739 0.62064 0.62385 0.63372 0.64192 0.65088 0.65871 0.66077 0.68070 0.68479 0.70624 0.72276 0.73173 0.75311 0.77632 0.79296 0.81185 0.82585 0.83321 0.84931 0.85103 0.86979 0.87895 0.88717 0.89777 0.90421 0.91664 0.92655 0.93290 0.93971 0.95211 0.96092 0.96623 0.98066 0.98681 1.00355 1.01515 1.02205 1.03624 1.04317 1.05298 1.05641 1.06332 1.07225 1.08391 1.09296 1.10111 1.11505 1.12302 1.13010 1.14290 1.15265 1.16565 1.17084 1.20478 1.21302 1.21723 1.22503 1.22834 1.24042 1.30313 1.31264 1.32976 1.36747 1.38869 1.40401 1.44289 1.45993 1.51520 1.53848 1.56031 1.73007 1.76441 1.85058 22.28545 22.38382 22.46102 22.47342 22.54651 22.55959 22.56048 22.56525 22.56934 22.58559 22.61120 22.64055 22.64575 22.65428 22.67119 22.67741 22.68893 22.69970 22.71099 22.77984 22.79785 31.54111 41.51315 41.55330 41.59223</array>
                        <matrix cols="300"
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                        x3="2.86875784"
                        y3="-0.14841209"
                        z3="2.59363176"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.71326194"
                        y3="2.64467313"
                        z3="0.09578264"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.56983502"
                        y3="-1.52595376"
                        z3="-1.50421424"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.08933791"
                        y3="1.1349525"
                        z3="-4.39756198"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.72449221"
                        y3="-1.7997779"
                        z3="3.01247541"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.18781256"
                        y3="4.04295119"
                        z3="-1.94228932"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.39823368"
                        y3="-3.17031308"
                        z3="-1.09938076"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.36761951"
                        y3="3.29085253"
                        z3="-4.1987006"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.49284832"
                        y3="-3.3180064"
                        z3="1.16048017"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">314.2295999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H25NO3/c1-2-22-15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,2,9,14-16H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,24,25,20,22,21,23,8,16,18,17,19,6,9,7,14,15,5,12,11,4,3,2,1/E:(3,4)(5,6,7,8)(10,11,12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,18.3,20.3,23.1/rA:50OOO1NCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s4s5;s6;s4s8;s4;s2;s1s3s11;s10;s11;s11;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000062504</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Jun-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">144</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H25NO3)]</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="-0.88579"
                        y3="0.14858"
                        z3="0.94297"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.41031"
                        y3="1.17027"
                        z3="1.45724"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.12039"
                        y3="-1.51002"
                        z3="-0.50818"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.44778"
                        y3="-0.28041"
                        z3="-0.24416"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.27868"
                        y3="-0.4212"
                        z3="0.92314"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.9224"
                        y3="-0.06166"
                        z3="2.26432"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.04451"
                        y3="0.19775"
                        z3="-0.26111"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.41434"
                        y3="-0.47383"
                        z3="2.23641"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.13211"
                        y3="0.12534"
                        z3="1.00899"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.17359"
                        y3="0.11189"
                        z3="-1.48142"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.4440"
                        y3="0.27507"
                        z3="0.29815"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.09347"
                        y3="-0.49399"
                        z3="0.18403"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.51248"
                        y3="-0.62575"
                        z3="-1.66507"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.6532"
                        y3="1.10658"
                        z3="-1.00014"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.59577"
                        y3="-0.7309"
                        z3="0.5273"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.19552"
                        y3="0.68357"
                        z3="-2.27327"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.20968"
                        y3="-0.81732"
                        z3="1.79982"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.3712"
                        y3="2.32386"
                        z3="-0.89254"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.03311"
                        y3="-1.58364"
                        z3="-0.51523"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.45134"
                        y3="1.4712"
                        z3="-3.41925"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.25234"
                        y3="-1.74477"
                        z3="2.0248"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.62859"
                        y3="3.10535"
                        z3="-2.03928"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.07006"
                        y3="-2.51379"
                        z3="-0.28571"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.16911"
                        y3="2.68303"
                        z3="-3.30874"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.68539"
                        y3="-2.59798"
                        z3="0.9849"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.19651"
                        y3="-1.51351"
                        z3="0.78078"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.83883"
                        y3="1.0326"
                        z3="2.41919"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.38716"
                        y3="-0.55857"
                        z3="3.0931"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.9732"
                        y3="1.31465"
                        z3="-0.18683"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.57173"
                        y3="-0.11392"
                        z3="-1.20923"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.49839"
                        y3="-1.57619"
                        z3="2.19216"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.91366"
                        y3="-0.13539"
                        z3="3.16332"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.17393"
                        y3="-0.23639"
                        z3="0.97896"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.16649"
                        y3="1.24402"
                        z3="1.1061"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.34628"
                        y3="1.21913"
                        z3="-1.51854"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.51346"
                        y3="-0.13557"
                        z3="-2.33435"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.35893"
                        y3="-1.71662"
                        z3="-1.59106"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.26503"
                        y3="-0.32876"
                        z3="-0.91304"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.93496"
                        y3="-0.39755"
                        z3="-2.66072"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.46659"
                        y3="1.4538"
                        z3="1.58395"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.63844"
                        y3="-0.25395"
                        z3="-2.37741"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.86876"
                        y3="-0.14841"
                        z3="2.59363"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.71326"
                        y3="2.64467"
                        z3="0.09578"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.56984"
                        y3="-1.52595"
                        z3="-1.50421"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.08934"
                        y3="1.13495"
                        z3="-4.39756"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.72449"
                        y3="-1.79978"
                        z3="3.01247"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.18781"
                        y3="4.04295"
                        z3="-1.94229"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.39823"
                        y3="-3.17031"
                        z3="-1.09938"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.36762"
                        y3="3.29085"
                        z3="-4.1987"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.49285"
                        y3="-3.31801"
                        z3="1.16048"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
               </bondArray>
               <formula concise="C 21 H 25 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">314.2295999999998</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/C21H25NO3/c1-2-22-15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,2,9,14-16H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,24,25,20,22,21,23,8,16,18,17,19,6,9,7,14,15,5,12,11,4,3,2,1/E:(3,4)(5,6,7,8)(10,11,12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,18.3,20.3,23.1/rA:50OOO1NCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s4s5;s6;s4s8;s4;s2;s1s3s11;s10;s11;s11;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/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-14511.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=000062504-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000062504</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="50">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="50">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000331 0.000076 0.061751 0.024446</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">-2.416402e-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">2165.1325290286</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">300</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">700</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">300</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">91</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">91</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.885786"
                                 y3="0.148583"
                                 z3="0.942969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.410306"
                                 y3="1.170274"
                                 z3="1.457237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.120392"
                                 y3="-1.510023"
                                 z3="-0.508177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.44778"
                                 y3="-0.280408"
                                 z3="-0.244157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.278679"
                                 y3="-0.421202"
                                 z3="0.923136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.922398"
                                 y3="-0.061659"
                                 z3="2.264323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.044505"
                                 y3="0.197746"
                                 z3="-0.261113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.414345"
                                 y3="-0.473833"
                                 z3="2.236413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.132107"
                                 y3="0.125342"
                                 z3="1.008992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.173587"
                                 y3="0.111892"
                                 z3="-1.481415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.443995"
                                 y3="0.275073"
                                 z3="0.298149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.093465"
                                 y3="-0.493989"
                                 z3="0.184025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.512482"
                                 y3="-0.625754"
                                 z3="-1.66507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.653203"
                                 y3="1.106582"
                                 z3="-1.000144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.595766"
                                 y3="-0.730899"
                                 z3="0.527299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.19552"
                                 y3="0.683571"
                                 z3="-2.27327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.209675"
                                 y3="-0.817318"
                                 z3="1.799823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.371203"
                                 y3="2.323862"
                                 z3="-0.892536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.033114"
                                 y3="-1.583637"
                                 z3="-0.515228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.45134"
                                 y3="1.471204"
                                 z3="-3.419251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.25234"
                                 y3="-1.744765"
                                 z3="2.024799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.62859"
                                 y3="3.105353"
                                 z3="-2.039282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.070063"
                                 y3="-2.513787"
                                 z3="-0.285708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.169105"
                                 y3="2.683027"
                                 z3="-3.30874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.685389"
                                 y3="-2.59798"
                                 z3="0.984898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.196505"
                                 y3="-1.513511"
                                 z3="0.78078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.838831"
                                 y3="1.032601"
                                 z3="2.419186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.387159"
                                 y3="-0.558569"
                                 z3="3.093105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.973203"
                                 y3="1.314646"
                                 z3="-0.186825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.571729"
                                 y3="-0.113924"
                                 z3="-1.209227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.498391"
                                 y3="-1.57619"
                                 z3="2.192158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.913656"
                                 y3="-0.135387"
                                 z3="3.163321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.173929"
                                 y3="-0.236388"
                                 z3="0.978963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.166486"
                                 y3="1.244023"
                                 z3="1.106103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.346277"
                                 y3="1.219127"
                                 z3="-1.518537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.513455"
                                 y3="-0.135574"
                                 z3="-2.334346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.358932"
                                 y3="-1.716622"
                                 z3="-1.591064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.265031"
                                 y3="-0.328762"
                                 z3="-0.913037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.934955"
                                 y3="-0.397547"
                                 z3="-2.660716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.466591"
                                 y3="1.453804"
                                 z3="1.58395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.638435"
                                 y3="-0.253949"
                                 z3="-2.377407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.868758"
                                 y3="-0.148412"
                                 z3="2.593632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.713262"
                                 y3="2.644673"
                                 z3="0.095783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.569835"
                                 y3="-1.525954"
                                 z3="-1.504214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.089338"
                                 y3="1.134952"
                                 z3="-4.397562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.724492"
                                 y3="-1.799778"
                                 z3="3.012475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.187813"
                                 y3="4.042951"
                                 z3="-1.942289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.398234"
                                 y3="-3.170313"
                                 z3="-1.099381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.36762"
                                 y3="3.290853"
                                 z3="-4.198701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.492848"
                                 y3="-3.318006"
                                 z3="1.16048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 25 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">314.2295999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H25NO3/c1-2-22-15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,2,9,14-16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,24,25,20,22,21,23,8,16,18,17,19,6,9,7,14,15,5,12,11,4,3,2,1/E:(3,4)(5,6,7,8)(10,11,12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,18.3,20.3,23.1/rA:50OOO1NCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s4s5;s6;s4s8;s4;s2;s1s3s11;s10;s11;s11;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 2.565222 0.000000 2.332944 3.659219 0.000000 3.779035 6.270278 4.506434 0.000000 1.505058 4.052983 2.809340 2.467265 0.000000 2.436794 4.576174 4.199494 2.943996 1.530499 0.000000 2.472306 4.872769 3.395284 1.482599 1.540140 2.541659 0.000000 3.809347 6.102193 5.200432 2.488324 2.507695 1.548087 2.926622 0.000000 4.246898 6.640480 5.485755 1.484358 2.906567 2.548262 2.444686 1.542970 0.000000 4.925873 7.287214 5.395607 1.487112 3.800861 4.373617 2.455504 3.839501 2.490789 0.000000 2.420676 1.464925 2.506798 5.942699 3.838451 4.800481 4.523868 6.215937 6.616104 6.854624 0.000000 1.395646 2.474856 1.247880 4.566384 2.485689 3.689170 3.243995 4.953085 5.326419 5.557213 1.558336 0.000000 6.249894 8.703165 6.555848 2.530070 4.966461 5.352293 3.830941 4.432474 3.101643 1.539640 8.244468 6.861126 0.000000 3.337651 2.470178 3.199108 6.302162 4.636036 5.740876 4.841550 7.056072 7.144221 6.915641 1.555873 2.529203 8.373860 0.000000 3.614896 2.425811 3.009445 7.099974 4.900287 5.823682 5.770323 7.220028 7.790070 8.068957 1.546307 2.536824 9.368976 2.568627 0.000000 3.868105 3.768248 3.107898 6.073993 4.848463 6.172711 4.718327 7.290227 7.150086 6.443553 2.615493 2.939298 7.842036 1.417484 3.435782 0.000000 4.294178 2.702890 4.110481 7.943724 5.572030 6.195894 6.662776 7.644231 8.432043 9.050361 2.562415 3.525069 10.322912 3.736818 1.415510 4.785350 0.000000 4.325378 2.788462 4.588513 7.328107 5.696792 6.608985 5.852261 7.978789 8.046674 7.884380 2.544599 3.779862 9.392385 1.417348 3.376081 2.445243 4.221237 0.000000 4.526003 3.756082 3.154373 7.598399 5.624526 6.746143 6.338403 8.016722 8.480253 8.435537 2.577147 3.212137 9.662198 3.062120 1.416085 3.407007 2.444970 3.981085 0.000000 5.122543 4.885937 4.453359 6.924520 6.029143 7.333639 5.639872 8.377110 8.047512 7.035097 3.905105 4.323125 8.420026 2.454746 4.661998 1.413889 5.963875 2.820897 4.501934 0.000000 5.581708 4.110564 5.058839 9.109588 6.754235 7.373404 7.889404 8.761933 9.622734 10.226867 3.866247 4.716898 11.434540 4.902650 2.452482 5.806407 1.413479 5.348200 2.822093 6.915616 0.000000 5.476052 4.177845 5.585954 8.047413 6.730067 7.704833 6.618162 8.983044 8.854426 8.375320 3.857115 4.932060 9.880303 2.454847 4.615760 2.823733 5.519396 1.411383 4.947020 2.441449 6.532761 0.000000 5.758324 4.866669 4.314736 8.805871 6.793139 7.836460 7.613809 9.083374 9.660289 9.683438 3.874902 4.484815 10.837784 4.411202 2.452187 4.736718 2.822714 5.163062 1.411780 5.705870 2.441938 6.060330 0.000000 5.816596 5.057542 5.537745 7.871263 6.879520 8.032169 6.530420 9.168222 8.859586 7.991557 4.397008 5.157627 9.435022 2.842701 5.152875 2.453139 6.279540 2.451099 5.172489 1.412768 7.238221 1.414570 6.305493 0.000000 6.211550 5.014879 5.148636 9.502447 7.296603 8.120854 8.313837 9.427802 10.188243 10.517866 4.385509 5.114092 11.674944 5.182502 2.839351 5.793395 2.452059 5.753672 2.451384 6.812772 1.413118 6.775256 1.414268 7.256449 0.000000 2.122933 4.546359 2.443700 2.763924 1.104607 2.199021 2.175556 2.849318 3.369819 4.077067 4.084753 2.576724 5.039638 4.985662 4.862365 5.065592 5.545261 6.195916 5.388271 6.313126 6.571808 7.250393 6.434891 7.307096 6.969806 0.000000 2.602900 4.358838 4.735430 3.377293 2.159972 1.108319 2.814833 2.187463 2.840930 4.638262 4.838930 3.990587 5.738205 5.645853 6.018639 6.198141 6.355331 6.307084 7.066486 7.258463 7.625878 7.353022 8.223511 7.785401 8.476567 3.095100 0.000000 2.716113 4.481708 4.360359 3.932029 2.177017 1.104663 3.500699 2.202404 3.513688 5.398142 4.815026 3.823665 6.297859 5.987649 5.607370 6.570881 5.750137 6.843665 6.591676 7.827186 6.828710 8.057509 7.545527 8.500065 7.656675 2.509006 1.786056 0.000000 2.644513 4.683902 4.027475 2.172984 2.174292 2.811570 1.121636 3.338807 2.739578 2.822104 4.563721 3.579545 4.298471 4.701958 5.975587 4.704228 6.835205 5.484453 6.677105 5.481758 8.152285 6.165899 8.017124 6.169453 8.679609 3.088364 2.624671 3.822345 0.000000 2.746500 4.961431 2.906822 2.116281 2.174229 3.491597 1.104344 3.923927 3.396068 2.625784 4.306918 3.031313 3.999912 4.402658 5.486272 3.995041 6.555439 5.520477 5.835748 4.856122 7.725703 6.172200 7.122193 5.891214 7.978125 2.461659 3.814609 4.329184 1.802026 0.000000 4.193594 6.557124 5.144226 2.759935 2.805626 2.186954 3.358448 1.106442 2.167185 4.098859 6.505874 5.127270 4.453998 7.431700 7.335757 7.580712 7.755262 8.480393 8.003347 8.727761 8.753955 9.519233 8.968685 9.636198 9.318978 2.700851 3.100237 2.510888 4.042609 4.173688 0.000000 4.608073 6.678920 6.192326 3.442234 3.470335 2.186033 3.915540 1.105900 2.181017 4.658571 6.985515 5.837470 5.109801 7.874044 7.980894 8.218835 8.265148 8.692931 8.875827 9.296481 9.375597 9.718794 9.912608 9.999827 10.146505 3.867640 2.494560 2.562655 4.134178 4.960268 1.786481 0.000000 5.302259 7.728393 6.362314 2.116022 3.900031 3.500733 3.394047 2.175706 1.103242 2.678702 7.665368 6.322856 2.693907 8.184402 8.795231 8.107535 9.437336 9.114640 9.424295 8.966877 10.586598 9.887435 10.570019 9.824133 11.113143 4.182131 3.848045 4.348911 3.742915 4.216517 2.464617 2.523868 0.000000 4.421651 6.586572 5.971075 2.159544 3.338545 2.842923 2.732541 2.189600 1.123414 2.824362 6.729793 5.615870 3.603772 7.138860 8.030435 7.225606 8.653927 7.872570 8.823708 8.020353 9.924270 8.609367 10.068372 8.681732 10.575212 4.065786 2.680833 3.862923 2.546987 3.733301 3.095072 2.489747 1.795194 0.000000 5.205867 7.383023 5.981552 2.163318 4.250012 4.671791 2.814692 4.223063 2.762361 1.121236 7.092206 5.951830 2.187485 7.019553 8.429952 6.606932 9.400156 7.821241 8.892486 7.062850 10.652386 8.211427 10.204018 7.863129 11.021425 4.761852 4.672017 5.760540 2.722877 3.093673 4.722496 4.893022 3.006832 2.630909 0.000000 4.897093 7.153481 4.952071 2.096230 3.960681 4.866691 2.562657 4.584330 3.410090 1.106574 6.526092 5.262544 2.164328 6.430452 7.686641 5.767766 8.786516 7.451588 7.896631 6.271964 9.921230 7.848533 9.139453 7.317825 10.084620 4.119585 5.173496 5.844423 3.014525 2.244251 4.750246 5.512214 3.707473 3.763831 1.787275 0.000000 6.313132 8.831046 6.335196 2.743970 4.964653 5.423346 4.052037 4.469399 3.414414 2.181864 8.271738 6.802882 1.104105 8.515514 9.254498 7.955883 10.191423 9.645139 9.454398 8.631619 11.210457 10.209206 10.540558 9.748576 11.374946 4.795070 6.002620 6.249601 4.756431 4.130054 4.218306 5.214720 2.971592 4.178763 3.106341 2.541253 0.000000 6.660885 9.117389 7.252941 2.895970 5.314488 5.387525 4.302912 4.250470 2.906849 2.211644 8.813553 7.441660 1.104576 9.033421 9.973545 8.628788 10.831332 9.994691 10.381944 9.246411 11.970204 10.533058 11.560806 10.188876 12.311135 5.473811 5.705109 6.316298 4.652737 4.707544 4.341959 4.709889 2.186024 3.309754 2.538544 3.103000 1.790780 0.000000 7.062383 9.437107 7.232517 3.469801 5.875837 6.361560 4.609563 5.508282 4.121945 2.180068 8.911459 7.582911 1.105384 8.875605 10.055307 8.211185 11.089911 9.855816 10.265102 8.625401 12.203467 10.203817 11.455547 9.632953 12.375977 5.961726 6.680491 7.335859 4.974658 4.607060 5.556656 6.170396 3.721881 4.473384 2.538130 2.457399 1.793298 1.779905 0.000000 1.985795 0.993501 3.675026 5.522727 3.389518 3.774226 4.160497 5.288197 5.782803 6.558109 1.999502 2.427532 7.974218 2.864638 3.228440 4.000343 3.567787 3.243074 4.496625 5.099221 4.975649 4.530967 5.676479 5.324280 5.879972 4.067201 3.435236 3.804088 3.871329 4.414861 5.848233 5.828121 6.878900 5.657199 6.593173 6.532995 8.168236 8.318081 8.730840 0.000000 3.675619 4.162774 2.376460 5.515527 4.408073 5.853389 4.271624 6.845894 6.701546 5.892049 2.843834 2.629742 7.195921 2.185784 3.534960 1.095505 4.937399 3.442737 3.312140 2.173110 5.887466 3.919178 4.610655 3.440372 5.759984 4.426909 6.062499 6.258875 4.505893 3.418977 7.001159 7.844708 7.594329 6.933677 6.222892 5.153430 7.191724 8.038330 7.580048 4.317210 0.000000 4.112116 2.270993 4.517767 7.848707 5.418586 5.801160 6.575414 7.299116 8.160874 9.019594 2.734690 3.691596 10.313683 3.995974 2.164151 5.213315 1.092608 4.302681 3.428104 6.386469 2.187742 5.666442 3.915192 6.583658 3.447979 5.550389 5.831106 5.295504 6.633249 6.637908 7.514959 7.803248 9.186135 8.289558 9.287997 8.875934 10.252864 10.724875 11.125782 3.058915 5.449469 0.000000 4.461091 2.392719 5.065162 7.742879 5.916382 6.617210 6.266315 8.069087 8.290404 8.432373 2.695736 4.089294 9.945383 2.165757 3.405069 3.429559 3.890445 1.093937 4.284185 3.914708 5.035576 2.185840 5.347537 3.447949 5.671439 6.470358 6.230788 6.727480 5.846770 6.102789 8.615011 8.678041 9.384172 8.066783 8.342325 8.115463 10.206422 10.460658 10.485298 2.946242 4.338616 3.750300 0.000000 4.553471 4.169454 2.868739 7.237821 5.533588 6.819872 6.003104 7.992373 8.268186 7.914774 2.785629 3.169781 9.128237 2.832763 2.181703 2.713336 3.439218 3.903164 1.093640 3.728452 3.915691 4.662484 2.170543 4.597001 3.438094 5.285769 7.154924 6.829566 6.366301 5.340087 7.976560 8.928729 9.180553 8.621902 8.378574 7.266036 8.931225 9.925087 9.641153 4.779053 2.471997 4.333511 4.469305 0.000000 5.778868 5.863697 4.856609 7.064962 6.486523 7.868076 5.922603 8.768600 8.304006 6.983895 4.786948 4.963482 8.267664 3.444009 5.477680 2.174313 6.834820 3.916873 5.122647 1.095994 7.716481 3.437043 6.253428 2.178983 7.472432 6.680295 7.868230 8.429955 5.853788 5.012842 9.055242 9.737384 9.140166 8.332920 7.050745 6.104292 8.454858 9.169507 8.351914 6.022289 2.492666 7.327356 5.010642 4.200447 0.000000 6.289212 4.714213 5.995986 9.851127 7.437084 7.877545 8.663936 9.267079 10.240731 11.037278 4.736479 5.581364 12.228137 5.829310 3.442394 6.823472 2.174954 6.147478 3.918184 7.923380 1.096110 7.346657 3.437455 8.159859 2.179386 7.277542 8.098038 7.219604 8.898858 8.596494 9.261991 9.781965 11.196202 10.522852 11.448329 10.802673 12.001740 12.701267 13.042011 5.545827 6.938031 2.519164 5.683774 5.011787 8.759888 0.000000 6.331274 4.792555 6.620908 8.937414 7.617208 8.478094 7.513571 9.780373 9.658094 9.250872 4.717772 5.888975 10.768908 3.444550 5.407312 3.919721 6.134011 2.173500 5.806800 3.436661 7.097088 1.096005 6.820076 2.180447 7.410339 8.202454 8.025279 8.809625 6.963004 7.140680 10.380083 10.447945 10.699938 9.323143 8.999124 8.770593 11.155106 11.376870 11.077210 5.151999 5.015178 6.184165 2.516767 5.620188 4.346081 7.813357 0.000000 6.565602 5.857022 4.850161 9.345316 7.498623 8.635386 8.212240 9.801024 10.302135 10.126133 4.748821 5.228850 11.217776 5.082999 3.441761 5.146631 3.918500 5.859829 2.173092 5.967383 3.437146 6.587795 1.095804 6.641677 2.180422 7.054827 9.078541 8.392836 8.676733 7.611436 9.619012 10.681418 11.166829 10.762639 10.695717 9.494892 10.866075 12.005869 11.771456 6.636305 4.926928 5.010941 6.171030 2.492158 6.353117 4.346512 7.362526 0.000000 6.848013 6.115794 6.546647 8.651127 7.848609 8.999684 7.373127 10.078621 9.663666 8.623180 5.492693 6.221342 10.030718 3.938553 6.209800 3.446596 7.319045 3.444679 6.145853 2.181338 8.224450 2.183027 7.204420 1.095852 8.180471 8.289052 8.717985 9.518215 6.965984 6.702733 10.567559 10.906671 10.592813 9.438920 8.424935 7.909830 10.393618 10.802091 10.124603 6.358279 4.344285 7.629906 4.356559 5.522932 2.514251 9.136215 2.515902 7.448211 0.000000 7.263024 6.074526 6.128759 10.488856 8.297255 9.090579 9.341725 10.363369 11.170016 11.511587 5.481518 6.171051 12.623783 6.244049 3.935368 6.802227 3.446024 6.766847 3.444753 7.761717 2.181970 7.726706 2.182326 8.187404 1.096018 7.907371 9.483090 8.569950 9.744266 8.995502 10.194270 11.065069 12.068264 11.594674 12.051943 11.066516 12.271924 13.266444 13.325949 6.943541 6.743175 4.357304 6.664324 4.342355 8.373265 2.515009 8.314087 2.515346 9.064485 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H25NO3</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="0.755279"
                                 y3="-0.732599"
                                 z3="-0.741723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.507075"
                                 y3="-0.550156"
                                 z3="-1.937061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.078768"
                                 y3="-0.580887"
                                 z3="1.431748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.276203"
                                 y3="-0.008571"
                                 z3="0.42446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.136322"
                                 y3="-1.046331"
                                 z3="-0.232321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.821688"
                                 y3="-1.893956"
                                 z3="-1.306674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.882109"
                                 y3="0.27923"
                                 z3="0.010004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.304455"
                                 y3="-2.105334"
                                 z3="-0.915147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.000699"
                                 y3="-0.757695"
                                 z3="-0.632535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.976378"
                                 y3="1.222388"
                                 z3="0.878329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.587905"
                                 y3="-0.164554"
                                 z3="-0.52611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.255392"
                                 y3="-0.523475"
                                 z3="0.197766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.296018"
                                 y3="0.937774"
                                 z3="1.618625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.81569"
                                 y3="1.370517"
                                 z3="-0.414712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.751769"
                                 y3="-0.964684"
                                 z3="0.103395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.399616"
                                 y3="2.136378"
                                 z3="0.703144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.333485"
                                 y3="-2.038448"
                                 z3="-0.612362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.507832"
                                 y3="2.010818"
                                 z3="-1.472931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.232191"
                                 y3="-0.650495"
                                 z3="1.397913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.670799"
                                 y3="3.522992"
                                 z3="0.756456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.386949"
                                 y3="-2.786878"
                                 z3="-0.039659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.780715"
                                 y3="3.394329"
                                 z3="-1.414306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.279873"
                                 y3="-1.404124"
                                 z3="1.970214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.36273"
                                 y3="4.157692"
                                 z3="-0.299149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.863014"
                                 y3="-2.475031"
                                 z3="1.253792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.030117"
                                 y3="-1.591461"
                                 z3="0.722514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.762604"
                                 y3="-1.359258"
                                 z3="-2.275683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.299286"
                                 y3="-2.860024"
                                 z3="-1.425369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.833585"
                                 y3="0.891998"
                                 z3="-0.928201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.378831"
                                 y3="0.843625"
                                 z3="0.81483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.366777"
                                 y3="-2.733189"
                                 z3="-0.006231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.834194"
                                 y3="-2.636414"
                                 z3="-1.727763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.034457"
                                 y3="-0.941407"
                                 z3="-0.293807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.058434"
                                 y3="-0.161036"
                                 z3="-1.582652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.168608"
                                 y3="1.920649"
                                 z3="0.02238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.289541"
                                 y3="1.747647"
                                 z3="1.568881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.124193"
                                 y3="0.220119"
                                 z3="2.439901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.07349"
                                 y3="0.523786"
                                 z3="0.952113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.69632"
                                 y3="1.874072"
                                 z3="2.048715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.555239"
                                 y3="-0.471266"
                                 z3="-2.21061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.863008"
                                 y3="1.660242"
                                 z3="1.531081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.959409"
                                 y3="-2.265792"
                                 z3="-1.613448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.817738"
                                 y3="1.411856"
                                 z3="-2.334268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.794102"
                                 y3="0.178172"
                                 z3="1.961329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.340984"
                                 y3="4.104861"
                                 z3="1.624704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.833891"
                                 y3="-3.612978"
                                 z3="-0.604689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.319646"
                                 y3="3.876192"
                                 z3="-2.238071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.641502"
                                 y3="-1.153343"
                                 z3="2.973768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.573247"
                                 y3="5.232213"
                                 z3="-0.254675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.678833"
                                 y3="-3.056792"
                                 z3="1.697919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 25 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">314.2295999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H25NO3/c1-2-22-15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,2,9,14-16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,24,25,20,22,21,23,8,16,18,17,19,6,9,7,14,15,5,12,11,4,3,2,1/E:(3,4)(5,6,7,8)(10,11,12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,18.3,20.3,23.1/rA:50OOO1NCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s4s5;s6;s4s8;s4;s2;s1s3s11;s10;s11;s11;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3176293 0.1220354 0.1029505</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= 20100 NPrTT= 102075 LenC2= 16844 LenP2D= 51520.</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= 300 RedAO= T EigKep= 9.19D-04 NBF= 300</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300</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= 285 285 285 286 286 MxSgAt= 50 MxSgA2= 50.</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">-1093.74473951000</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.70680497009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.037934539906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1094.01190907285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.305104102763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1094.11714633169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105237258831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1094.20353604431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086389712626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1094.20944451031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005908465999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1094.21021983325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000775322934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1094.21051931277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000299479526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1094.21053941791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020105143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1094.21062419612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084778203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1094.21062907793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004881811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1094.21062634888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002729050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1094.21063051025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004161369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1094.21063059088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1094.21063059327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1094.21063059340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1094.21063059346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1094.21063059354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</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">-1094.21063059</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.088654718664e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.879299999427e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.531302121140e+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=      292750 IEndB=      292750 NGot=   402653184 MDV=   402467375</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402467375 LenY=   402376934</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=    50.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     51 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="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= 402652380 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= 710000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 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 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 3.62D+02 7.12D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 150 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 1.51D+02 3.65D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 4.16D-01 4.79D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 1.46D-04 7.04D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">94 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 3.83D-08 1.48D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 4.31D-12 2.85D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 2.53D-15 2.89D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 702 with 153 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 236.46 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">253.537 15.348 247.353 -1.233 12.214 208.500</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">361.808 27.169 420.571 5.158 38.850 447.230</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">PT9460.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jun  3 02:48:46 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-18.82025 -18.77295 -18.76279 -13.99538 -10.03906 -9.98822 -9.96718 -9.92692 -9.92359 -9.92319 -9.91926 -9.91207 -9.90695 -9.90623 -9.90570 -9.90512 -9.90421 -9.90411 -9.90100 -9.89841 -9.89768 -9.89739 -9.89627 -9.89353 -9.88673 -1.02137 -0.94803 -0.93606 -0.84909 -0.77968 -0.76784 -0.74122 -0.71370 -0.69393 -0.67494 -0.67310 -0.67074 -0.66443 -0.63068 -0.59533 -0.58829 -0.55498 -0.54709 -0.54193 -0.53312 -0.52178 -0.50928 -0.50242 -0.47952 -0.46929 -0.45248 -0.44967 -0.42980 -0.42117 -0.42026 -0.41503 -0.40499 -0.40125 -0.39770 -0.39452 -0.38684 -0.38178 -0.37463 -0.37331 -0.37114 -0.36519 -0.36012 -0.35724 -0.34468 -0.33114 -0.32684 -0.32409 -0.31981 -0.31688 -0.31219 -0.30761 -0.30547 -0.29891 -0.29636 -0.29514 -0.29361 -0.29158 -0.28702 -0.26499 -0.24431 -0.23444 -0.22539 -0.21699 -0.21385 -0.21130 -0.17143</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="209">-0.06172 -0.04283 -0.03571 -0.02694 -0.02551 0.02745 0.06922 0.07723 0.08209 0.09031 0.09696 0.10045 0.10167 0.10285 0.10978 0.11027 0.11899 0.12224 0.12794 0.13228 0.13490 0.13719 0.14096 0.14296 0.14572 0.14842 0.15179 0.15739 0.16284 0.16862 0.16914 0.17124 0.17488 0.17823 0.17871 0.18805 0.19373 0.19675 0.19914 0.20264 0.20387 0.20908 0.21863 0.22550 0.22621 0.22969 0.23475 0.24368 0.24591 0.25327 0.25740 0.26669 0.26798 0.27186 0.27584 0.28370 0.28576 0.29026 0.29619 0.29949 0.30548 0.31184 0.31589 0.32272 0.33159 0.33930 0.34279 0.34824 0.35128 0.35461 0.35825 0.35983 0.36443 0.36687 0.36958 0.37127 0.37651 0.38164 0.39189 0.39573 0.40133 0.40713 0.41106 0.41288 0.41689 0.42353 0.42812 0.43120 0.43912 0.44234 0.45248 0.45477 0.46064 0.46666 0.47146 0.47544 0.48094 0.48986 0.49268 0.49561 0.50552 0.51637 0.52062 0.52681 0.54521 0.55234 0.56562 0.58711 0.59244 0.59850 0.61742 0.62066 0.62386 0.63376 0.64195 0.65091 0.65871 0.66079 0.68073 0.68481 0.70624 0.72278 0.73177 0.75311 0.77634 0.79299 0.81187 0.82587 0.83325 0.84933 0.85103 0.86982 0.87897 0.88717 0.89780 0.90423 0.91665 0.92655 0.93290 0.93972 0.95212 0.96094 0.96624 0.98068 0.98681 1.00355 1.01516 1.02205 1.03624 1.04319 1.05299 1.05645 1.06336 1.07226 1.08391 1.09299 1.10112 1.11507 1.12303 1.13010 1.14291 1.15266 1.16566 1.17086 1.20479 1.21301 1.21723 1.22503 1.22834 1.24043 1.30312 1.31263 1.32976 1.36748 1.38870 1.40403 1.44291 1.45992 1.51522 1.53850 1.56033 1.73005 1.76443 1.85060 22.28546 22.38382 22.46102 22.47342 22.54652 22.55960 22.56050 22.56524 22.56935 22.58560 22.61119 22.64056 22.64576 22.65429 22.67119 22.67742 22.68894 22.69971 22.71100 22.77985 22.79786 31.54112 41.51316 41.55330 41.59224</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="50">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O O N C C C C C C C C C C C C C C C C C C C C C 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="50">-0.327592 -0.477262 -0.221327 -0.076134 0.039243 -0.462291 -0.426015 -0.402166 -0.348960 -0.296674 -0.156822 0.210729 -0.700104 0.394363 0.399367 -0.404661 -0.392152 -0.377640 -0.340360 -0.245798 -0.223652 -0.224674 -0.239738 -0.241853 -0.241716 0.256787 0.203623 0.234130 0.185181 0.247264 0.215542 0.203700 0.215053 0.170440 0.178374 0.211284 0.230982 0.212787 0.215368 0.373404 0.270594 0.283362 0.277549 0.245623 0.225967 0.223203 0.225908 0.223957 0.228205 0.225603</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O O N C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.327592 -0.103858 -0.221327 -0.076134 0.296030 -0.024537 0.006430 0.017076 0.036533 0.092985 -0.156822 0.210729 -0.040966 0.394363 0.399367 -0.134067 -0.108790 -0.100091 -0.094737 -0.019831 -0.000449 0.001233 -0.015781 -0.013649 -0.016113</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.30433685e+00 3.62415602e-01 -4.61454614e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.53536540e+02 1.53479625e+01 2.47353307e+02 -1.23321670e+00 1.22143332e+01 2.08500410e+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">-12.0081 -5.5281 -4.9053 -0.0005 0.0004 0.0008 2.6626 12.1021 18.4212</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="144">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="144">-5.2247 11.9276 18.2717 36.2485 43.7688 52.9397 60.1684 74.9249 111.6859 118.0069 148.2411 178.4392 194.2912 210.7117 219.8889 233.8531 247.1082 269.8982 280.0569 292.2425 323.6237 329.0279 355.2979 368.3836 393.6052 401.4548 406.4691 414.1466 439.5100 446.8978 476.4307 487.3188 506.3578 550.9630 567.7848 605.3548 615.2992 616.3339 661.3875 692.3548 701.7815 709.2455 737.0356 751.0372 759.9884 780.8344 801.4180 833.6744 851.3659 862.9733 870.0718 877.8722 896.7465 909.0043 930.2279 938.9819 949.5440 953.9808 964.3229 979.2043 986.8776 989.5486 991.0162 993.8509 997.1480 999.6635 1015.9245 1028.6075 1030.5257 1049.9195 1080.6144 1081.6971 1090.1730 1093.8247 1124.0383 1129.1228 1137.5799 1147.7448 1150.4665 1159.5305 1168.7563 1171.7135 1175.9517 1190.9290 1195.2863 1199.6764 1228.2239 1264.3303 1271.0395 1279.8484 1294.9768 1310.5756 1318.8049 1319.4922 1335.7442 1341.6099 1344.4341 1356.8429 1362.9741 1378.2498 1382.4387 1388.4024 1396.1142 1431.2584 1434.9734 1458.2272 1460.5022 1469.9124 1472.1057 1475.7515 1475.8809 1478.8256 1478.8859 1491.2840 1589.0902 1592.9783 1605.9735 1610.0181 1640.8632 2824.1135 2839.6288 2853.8836 2986.8921 2987.7078 2998.4987 3017.0192 3041.2922 3048.9863 3056.1650 3058.6169 3070.3152 3080.8730 3093.0248 3122.6441 3122.9013 3132.7942 3135.3737 3145.3141 3152.9047 3158.4515 3168.7723 3171.9477 3182.0010 3521.5540</array>
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                             units="nonsi:hartree">-1093.774156</scalar>
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                     <scalar dataType="xsd:string"
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                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.607</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.940</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.934</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.618</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.905</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.695</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.869</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.688</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.440</scalar>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6353</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1654 -5.5332 4.7375</array>
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         </module>
      </module>
   </module>
</module>
