<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000060865</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-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="-0.5225"
                        y3="-2.7061"
                        z3="1.2488"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.8165"
                        y3="2.5546"
                        z3="-0.7703"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.5514"
                        y3="1.8877"
                        z3="0.9929"/>
                  <atom elementType="N" id="a4" x3="3.7876" y3="3.3012" z3="0.5410"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.4596"
                        y3="-0.2058"
                        z3="-0.2388"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.9615"
                        y3="-0.6100"
                        z3="-0.0311"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.5668"
                        y3="-1.1741"
                        z3="-0.4113"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.7217"
                        y3="-2.1948"
                        z3="0.5407"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.3450"
                        y3="-1.7828"
                        z3="0.6521"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.2189"
                        y3="1.5809"
                        z3="-0.2256"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.8071"
                        y3="1.0937"
                        z3="-0.1545"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.7616"
                        y3="-2.2772"
                        z3="1.6940"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.4017"
                        y3="2.8506"
                        z3="0.6049"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.9821"
                        y3="0.1691"
                        z3="-0.6188"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.3290"
                        y3="-0.1849"
                        z3="-0.5143"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.4447"
                        y3="-1.1067"
                        z3="-1.5032"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.7026"
                        y3="-2.1371"
                        z3="0.7355"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.7538"
                        y3="-3.1301"
                        z3="0.3931"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.6898"
                        y3="-1.3392"
                        z3="0.1647"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.3790"
                        y3="0.6856"
                        z3="-1.1179"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.4715"
                        y3="-2.0410"
                        z3="-1.6391"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.6264"
                        y3="-3.0506"
                        z3="-0.6919"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.9790"
                        y3="4.4958"
                        z3="1.3650"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.1779"
                        y3="3.5713"
                        z3="-0.8437"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.8990"
                        y3="1.7500"
                        z3="-0.1719"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.4145"
                        y3="1.7885"
                        z3="-1.2826"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.9472"
                        y3="0.8509"
                        z3="0.1415"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.0486"
                        y3="1.8570"
                        z3="0.0039"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.1105"
                        y3="-3.0239"
                        z3="2.4170"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.7017"
                        y3="-1.3332"
                        z3="2.2517"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.7155"
                        y3="3.6351"
                        z3="0.2568"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.1369"
                        y3="2.6313"
                        z3="1.6479"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.7304"
                        y3="1.0643"
                        z3="-1.1858"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.3256"
                        y3="-0.3513"
                        z3="-2.2759"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.9976"
                        y3="-3.0456"
                        z3="1.2566"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.8833"
                        y3="-3.9279"
                        z3="1.1197"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.7321"
                        y3="-1.6318"
                        z3="0.2563"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.2292"
                        y3="0.0736"
                        z3="-1.4428"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.9807"
                        y3="1.1851"
                        z3="-2.0095"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.1452"
                        y3="-1.9866"
                        z3="-2.4894"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.4241"
                        y3="-3.7796"
                        z3="-0.8011"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.7138"
                        y3="4.2905"
                        z3="2.4082"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.3752"
                        y3="5.3410"
                        z3="1.0150"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.0318"
                        y3="4.7997"
                        z3="1.3651"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.1584"
                        y3="4.0628"
                        z3="-0.8736"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.4659"
                        y3="4.2240"
                        z3="-1.3618"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.3118"
                        y3="2.6495"
                        z3="-1.4181"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.1532"
                        y3="3.2430"
                        z3="-0.1578"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a48" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
               </bondArray>
               <formula concise="C 21 H 23 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/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12,23H,5,11,13-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,22,21,10,18,16,11,19,17,13,14,20,12,15,8,7,5,6,9,25,4,2,3,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:48OOO1NC3C3C3C3C3CC3CCC3C3C3C3C3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s1s6;;s5s10;s1s8;s4s10;s6;s14;s7;s9;s8;s15s17;s15;s16;s18s21;s4;s4;s2s3s20;s10;s10;s11;s12;s12;s13;s13;s14;s16;s17;s18;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s2;/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-26770.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=000060865.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000060865</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">9 12 25 48 25 13 23 24 6 7 11 9 14 8 16 12 18 17 11 13 26 27 28 29 30 31 32 15 33 19 20 21 34 19 35 22 36 37 25 38 39 22 40 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.373 1.4252 1.3591 0.981 1.2233 1.4587 1.4638 1.4638 1.492 1.481 1.3478 1.4104 1.4121 1.4043 1.4027 1.5029 1.4006 1.4055 1.4952 1.5282 1.0948 1.0946 1.0877 1.0964 1.0981 1.0989 1.0982 1.3966 1.0891 1.3869 1.4915 1.3949 1.0871 1.3918 1.0881 1.3946 1.0868 1.0865 1.516 1.0968 1.0969 1.393 1.0862 1.0861 1.0958 1.0961 1.0958 1.0972 1.0961 1.0943</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">9 25 13 13 23 6 6 7 5 5 9 5 5 8 7 7 12 1 1 6 11 11 11 13 13 26 5 5 10 1 1 1 8 8 29 4 4 4 10 10 31 6 6 15 14 14 19 7 7 21 9 9 19 8 8 22 15 15 17 15 15 15 25 25 38 16 16 22 18 18 21 4 4 4 42 42 43 4 4 4 45 45 46 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">12 48 23 24 24 7 11 11 9 14 14 8 16 16 12 18 18 6 17 17 13 26 27 26 27 27 10 28 28 8 29 30 29 30 30 10 31 32 31 32 32 15 33 33 19 20 20 21 34 34 19 35 35 22 36 36 17 37 37 25 38 39 38 39 39 22 40 40 21 41 41 42 43 44 43 44 44 45 46 47 46 47 47 3 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">118.2393 111.852 110.5893 110.5953 110.3073 123.4481 119.8727 116.4188 123.4828 118.751 117.6364 118.6021 121.8146 119.5774 119.3144 119.6823 120.9973 127.3598 112.54 120.0645 110.9676 106.0451 113.2661 110.2289 106.9938 109.3531 123.686 120.3933 115.8949 110.6332 106.7246 111.6066 109.8828 112.1767 105.5416 110.2734 111.0319 109.4128 110.2622 108.7467 107.0287 121.7397 120.207 118.046 119.8997 120.0483 120.0479 120.2899 121.2054 118.4772 121.0823 120.0498 118.8673 120.3296 120.4994 119.1708 119.564 120.9962 119.4397 113.4981 109.8723 109.8225 108.1033 108.1833 107.1454 120.0699 119.9528 119.9748 120.0493 119.9661 119.9838 110.5707 112.1799 110.6105 108.3693 106.5229 108.3867 110.2864 112.5706 111.9452 107.5094 104.6956 109.4495 122.9828 111.8671 125.15</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="118">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">12 12 9 9 9 48 48 23 23 23 24 24 24 13 13 13 24 24 24 13 13 13 23 23 23 7 7 11 11 6 6 11 11 6 6 7 7 5 5 14 14 5 5 9 9 5 5 16 16 5 5 8 8 7 7 7 18 18 18 7 7 12 12 1 1 6 6 13 13 26 26 27 27 11 11 11 26 26 26 27 27 27 6 6 33 33 14 14 20 20 14 14 14 19 19 19 7 7 34 34 9 9 35 35 8 8 36 36 15 15 38 38 39 39 16 16 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">1 1 1 1 1 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">9 9 12 12 12 25 25 13 13 13 13 13 13 23 23 23 23 23 23 24 24 24 24 24 24 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 14 14 14 14 8 8 8 8 16 16 16 16 12 12 12 12 12 12 18 18 18 18 17 17 17 17 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 19 19 19 19 20 20 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 25 25 25 25 25 25 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="118">6 17 8 29 30 3 20 10 31 32 10 31 32 42 43 44 42 43 44 45 46 47 45 46 47 9 14 9 14 8 16 8 16 10 28 10 28 1 17 1 17 15 33 15 33 12 18 12 18 21 34 21 34 1 29 30 1 29 30 22 36 22 36 19 35 19 35 5 28 5 28 5 28 4 31 32 4 31 32 4 31 32 19 20 19 20 17 37 17 37 25 38 39 25 38 39 22 40 22 40 15 37 15 37 21 41 21 41 2 3 2 3 2 3 18 41 18 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="118">25.6865 -156.5076 -79.2057 161.2825 46.4526 0.0235 179.9696 -178.3935 59.0884 -58.8269 59.1123 -63.4058 178.6789 58.8718 -62.2259 176.626 -178.4659 60.4364 -60.7117 170.7637 50.6969 -73.0991 48.1049 -71.9618 164.2421 32.328 -143.4279 -141.5945 42.6495 -52.0921 127.0254 122.024 -58.8584 174.3306 -3.7442 -0.0085 -178.0833 1.5659 -176.0925 177.366 -0.2924 177.1289 -1.8683 1.1241 -177.8731 0.3055 179.4229 -178.8322 0.2851 -179.565 -1.5003 -0.4559 177.6089 71.0538 -171.3547 -54.2833 -108.0516 9.5399 126.6113 0.0709 -179.7447 179.173 -0.6426 -178.7044 1.5843 -0.7194 179.5693 -149.2069 28.9471 91.0895 -90.7565 -28.8445 149.3096 179.1593 -57.8716 59.1899 -63.6685 59.3007 176.3621 55.1421 178.1113 -64.8273 -0.9461 178.3224 178.0721 -2.6595 -0.0932 -179.9618 -179.3616 0.7698 -89.9915 148.8484 31.2354 89.2758 -31.8843 -149.4973 0.2691 179.7 -177.8478 1.5831 0.9196 -179.2098 -179.3658 0.5048 -0.2602 -179.9394 179.5578 -0.1213 177.7072 -2.3481 -60.1453 119.7994 55.5657 -124.4896 0.0902 179.7692 -179.3406 0.3385</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">264</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</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">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 19306 NPrTT= 98497 LenC2= 16152 LenP2D= 49754.</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= 296 RedAO= T EigKep= 4.56D-04 NBF= 296</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296</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 35 out of a maximum of 264</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="138">0.00083 0.00145 0.00201 0.00395 0.00451 0.00567 0.00827 0.00929 0.01260 0.01426 0.01593 0.01672 0.01755 0.01797 0.01845 0.02014 0.02029 0.02097 0.02101 0.02107 0.02120 0.02127 0.02150 0.02165 0.02172 0.02180 0.02194 0.02232 0.02298 0.02435 0.03062 0.03388 0.04224 0.04364 0.04649 0.05276 0.05498 0.05618 0.06480 0.06641 0.07051 0.07129 0.07522 0.07617 0.07692 0.09156 0.09488 0.09765 0.11712 0.11870 0.12785 0.12928 0.13618 0.15285 0.15802 0.15924 0.15989 0.15994 0.15997 0.15999 0.16000 0.16004 0.16005 0.16021 0.16056 0.16088 0.16159 0.16349 0.16587 0.18258 0.18360 0.21006 0.21835 0.22000 0.22288 0.22471 0.22710 0.22873 0.23144 0.23623 0.23997 0.24394 0.24779 0.25001 0.25073 0.25528 0.26389 0.29066 0.29652 0.30463 0.30864 0.32504 0.33267 0.33625 0.33822 0.33838 0.33906 0.33982 0.33999 0.34054 0.34129 0.34152 0.34173 0.34237 0.34260 0.34320 0.34397 0.34967 0.35042 0.35077 0.35150 0.35203 0.35222 0.35257 0.35271 0.35633 0.35882 0.36506 0.36914 0.37730 0.39043 0.39233 0.41056 0.41561 0.42014 0.44072 0.44808 0.45819 0.45911 0.46023 0.46622 0.47342 0.47740 0.48601 0.51194 0.51744 0.59829 0.93328</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.04094034D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00149332 0.00000141 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000089 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="254">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 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 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</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">0.000027 0.000006 0.007339 0.001493</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">-4.123358e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">9 12 25 48 25 13 23 24 6 7 11 9 14 8 16 12 18 17 11 13 26 27 28 29 30 31 32 15 33 19 20 21 34 19 35 22 36 37 25 38 39 22 40 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.4072 1.487 1.4029 0.9964 1.2508 1.4808 1.478 1.4769 1.5048 1.4992 1.3717 1.4328 1.4246 1.4241 1.4172 1.508 1.413 1.4171 1.5118 1.5504 1.1106 1.1038 1.1014 1.1013 1.1081 1.1235 1.1067 1.4105 1.0956 1.4166 1.5299 1.4129 1.0954 1.4047 1.0943 1.4134 1.0967 1.0959 1.5217 1.1008 1.1052 1.4137 1.0957 1.0954 1.1046 1.1204 1.1049 1.1046 1.121 1.1032</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">9 25 13 13 23 6 6 7 5 5 9 5 5 8 7 7 12 1 1 6 11 11 11 13 13 26 5 5 10 1 1 1 8 8 29 4 4 4 10 10 31 6 6 15 14 14 19 7 7 21 9 9 19 8 8 22 15 15 17 15 15 15 25 25 38 16 16 22 18 18 21 4 4 4 42 42 43 4 4 4 45 45 46 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">12 48 23 24 24 7 11 11 9 14 14 8 16 16 12 18 18 6 17 17 13 26 27 26 27 27 10 28 28 8 29 30 29 30 30 10 31 32 31 32 32 15 33 33 19 20 20 21 34 34 19 35 35 22 36 36 17 37 37 25 38 39 38 39 39 22 40 40 21 41 41 42 43 44 43 44 44 45 46 47 46 47 47 3 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">119.2658 109.22 111.8014 113.48 111.5368 117.4716 120.0188 122.3932 125.4561 117.8339 116.6631 119.5407 121.5328 118.9061 117.9419 120.1842 121.8736 126.8608 112.6437 120.4898 111.1623 109.0285 111.8076 108.9934 108.8649 106.8568 127.7664 117.2459 114.9451 112.1635 103.3077 108.2534 111.9605 111.3407 109.4635 113.051 111.7884 107.6075 109.0214 108.3106 106.8064 123.2719 117.9382 118.7752 118.5544 120.5597 120.8809 120.7376 119.1675 120.085 121.0936 117.5511 121.3491 120.5087 119.4399 120.0513 119.9202 120.2567 119.8231 111.1183 110.5633 110.1814 109.1298 107.0334 108.7178 120.1126 119.8241 120.0624 119.55 120.1929 120.2568 109.7073 113.4146 109.6544 108.0223 107.9924 107.891 109.3548 113.0601 110.5775 108.0261 107.5632 108.08 121.9962 111.4566 126.5408</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="117">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">12 12 9 9 9 48 48 23 23 23 24 24 24 13 13 13 24 24 24 13 13 13 23 23 23 7 7 11 11 6 6 11 11 6 6 7 7 5 5 14 14 5 5 9 9 5 5 16 16 5 5 8 8 7 7 7 18 18 18 7 7 12 12 1 1 6 6 13 13 26 26 27 27 11 11 11 26 26 26 27 27 27 6 6 33 33 14 14 20 20 14 14 14 19 19 19 7 7 34 34 9 9 35 35 8 8 36 36 15 15 38 38 39 39 16 16 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">1 1 1 1 1 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">9 9 12 12 12 25 25 13 13 13 13 13 13 23 23 23 23 23 23 24 24 24 24 24 24 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 14 14 14 14 8 8 8 8 16 16 16 16 12 12 12 12 12 12 18 18 18 18 17 17 17 17 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 19 19 19 19 20 20 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 25 25 25 25 25 25 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="117">6 17 8 29 30 3 20 10 31 32 10 31 32 42 43 44 42 43 44 45 46 47 45 46 47 9 14 9 14 8 16 8 16 10 28 10 28 1 17 1 17 15 33 15 33 12 18 12 18 21 34 21 34 1 29 30 1 29 30 22 36 22 36 19 35 19 35 5 28 5 28 5 28 4 31 32 4 31 32 4 31 32 19 20 19 20 17 37 17 37 25 38 39 25 38 39 22 40 22 40 15 37 15 37 21 41 21 41 2 3 2 3 2 3 18 41 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="117">10.4872 -168.6362 -68.199 171.0508 55.0391 -1.5843 177.5477 -165.1018 71.4247 -45.547 67.6815 -55.792 -172.7637 56.5331 -64.3467 174.9796 -175.2097 63.9105 -56.7631 -178.7872 60.8144 -60.5251 53.858 -66.5404 172.1202 42.0133 -135.4035 -141.814 40.7692 -58.6031 119.735 125.3217 -56.3402 -178.3069 4.2053 -2.3288 -179.8165 3.5367 -177.4021 -179.0195 0.0417 178.3493 -0.2385 0.7037 -177.8841 -1.728 178.4679 179.8902 0.0861 -178.6406 0.22 -0.2922 178.5683 73.7269 -170.6631 -47.757 -106.4725 9.1375 132.0436 0.1587 -179.9205 -179.6375 0.2833 178.5841 -0.5269 -0.602 -179.713 -133.1156 44.4212 106.7071 -75.7561 -11.2222 166.3146 177.0782 -57.9352 57.9286 -62.7237 62.2629 178.1267 53.4884 178.475 -65.6612 -0.8736 179.9267 177.703 -1.4966 0.282 -179.7155 179.479 -0.5185 -68.3516 170.3093 50.1071 112.4675 -8.8716 -129.0738 0.2545 179.9059 -178.5956 1.0558 0.4368 -179.5657 179.5138 -0.4887 -0.1988 179.977 179.8809 0.0567 -104.9456 74.1382 17.2295 -163.6868 134.7144 -46.2018 -0.0067 179.8174 -179.6573</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.5225"
                                 y3="-2.7061"
                                 z3="1.2488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.8165"
                                 y3="2.5546"
                                 z3="-0.7703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.5514"
                                 y3="1.8877"
                                 z3="0.9929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a4" x3="3.7876" y3="3.3012" z3="0.5410">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.4596"
                                 y3="-0.2058"
                                 z3="-0.2388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.9615"
                                 y3="-0.6100"
                                 z3="-0.0311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.5668"
                                 y3="-1.1741"
                                 z3="-0.4113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.7217"
                                 y3="-2.1948"
                                 z3="0.5407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.3450"
                                 y3="-1.7828"
                                 z3="0.6521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.2189"
                                 y3="1.5809"
                                 z3="-0.2256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.8071"
                                 y3="1.0937"
                                 z3="-0.1545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.7616"
                                 y3="-2.2772"
                                 z3="1.6940">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.4017"
                                 y3="2.8506"
                                 z3="0.6049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.9821"
                                 y3="0.1691"
                                 z3="-0.6188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.3290"
                                 y3="-0.1849"
                                 z3="-0.5143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.4447"
                                 y3="-1.1067"
                                 z3="-1.5032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.7026"
                                 y3="-2.1371"
                                 z3="0.7355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.7538"
                                 y3="-3.1301"
                                 z3="0.3931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.6898"
                                 y3="-1.3392"
                                 z3="0.1647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.3790"
                                 y3="0.6856"
                                 z3="-1.1179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.4715"
                                 y3="-2.0410"
                                 z3="-1.6391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.6264"
                                 y3="-3.0506"
                                 z3="-0.6919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.9790"
                                 y3="4.4958"
                                 z3="1.3650">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.1779"
                                 y3="3.5713"
                                 z3="-0.8437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.8990"
                                 y3="1.7500"
                                 z3="-0.1719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.4145"
                                 y3="1.7885"
                                 z3="-1.2826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.9472"
                                 y3="0.8509"
                                 z3="0.1415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.0486"
                                 y3="1.8570"
                                 z3="0.0039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.1105"
                                 y3="-3.0239"
                                 z3="2.4170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.7017"
                                 y3="-1.3332"
                                 z3="2.2517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.7155"
                                 y3="3.6351"
                                 z3="0.2568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.1369"
                                 y3="2.6313"
                                 z3="1.6479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.7304"
                                 y3="1.0643"
                                 z3="-1.1858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.3256"
                                 y3="-0.3513"
                                 z3="-2.2759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.9976"
                                 y3="-3.0456"
                                 z3="1.2566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.8833"
                                 y3="-3.9279"
                                 z3="1.1197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.7321"
                                 y3="-1.6318"
                                 z3="0.2563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.2292"
                                 y3="0.0736"
                                 z3="-1.4428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.9807"
                                 y3="1.1851"
                                 z3="-2.0095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.1452"
                                 y3="-1.9866"
                                 z3="-2.4894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.4241"
                                 y3="-3.7796"
                                 z3="-0.8011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.7138"
                                 y3="4.2905"
                                 z3="2.4082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.3752"
                                 y3="5.3410"
                                 z3="1.0150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.0318"
                                 y3="4.7997"
                                 z3="1.3651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.1584"
                                 y3="4.0628"
                                 z3="-0.8736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.4659"
                                 y3="4.2240"
                                 z3="-1.3618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.3118"
                                 y3="2.6495"
                                 z3="-1.4181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.1532"
                                 y3="3.2430"
                                 z3="-0.1578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a48" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 23 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">314.2295999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12,23H,5,11,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,22,21,10,18,16,11,19,17,13,14,20,12,15,8,7,5,6,9,25,4,2,3,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:48OOO1NC3C3C3C3C3CC3CCC3C3C3C3C3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s1s6;;s5s10;s1s8;s4s10;s6;s14;s7;s9;s8;s15s17;s15;s16;s18s21;s4;s4;s2s3s20;s10;s10;s11;s12;s12;s13;s13;s14;s16;s17;s18;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 7.731634 0.000000 6.115596 2.270266 0.000000 7.427355 9.721916 8.470013 0.000000 3.070663 6.876898 5.568658 4.897216 0.000000 2.494895 5.842271 4.491599 6.178894 1.491993 0.000000 3.077033 8.279203 6.984180 5.085975 1.480964 2.618217 0.000000 2.408167 9.005553 7.498205 5.871453 2.481257 3.168297 1.404324 0.000000 1.372968 6.389880 4.885664 7.225163 2.556797 1.410423 3.159100 3.096256 0.000000 5.297877 8.112487 6.885915 2.451107 2.507510 3.866887 2.837207 3.884628 4.978576 0.000000 4.263281 6.810691 5.537191 3.773613 1.347799 2.458814 2.405412 3.483393 3.681900 1.495192 0.000000 1.425157 8.525870 6.787187 6.450165 2.849143 2.953743 2.509475 1.502891 2.401614 4.549013 3.844735 0.000000 6.312089 8.337722 7.030172 1.458713 3.718220 4.867377 4.234139 5.091422 5.958891 1.528164 2.491212 5.492759 0.000000 3.726277 4.518427 3.486039 6.666680 2.499370 1.412095 3.800254 4.544293 2.414746 4.449291 2.974911 4.342962 5.282574 0.000000 4.164302 3.709185 2.839293 7.994532 3.798661 2.453416 4.995797 5.537354 2.801790 5.829287 4.344145 5.097776 6.580866 1.396559 0.000000 4.351535 9.065853 8.008893 5.041004 2.520109 3.743793 1.402675 2.425741 4.411831 2.984366 3.056548 3.798024 4.483989 4.691097 5.929861 0.000000 2.310860 5.828881 4.436590 8.469689 3.831278 2.439496 4.524411 4.428962 1.405547 6.242467 4.852645 3.597087 7.137793 2.769803 2.401138 5.706855 0.000000 3.412644 10.349848 8.882794 6.515538 3.770170 4.509357 2.425276 1.400644 4.322321 4.781467 4.682947 2.527576 5.994798 5.859813 6.818947 2.790277 5.556581 0.000000 3.616003 4.534176 3.441098 8.808316 4.320293 2.830846 5.290641 5.491608 2.435657 6.602428 5.122792 4.799330 7.406387 2.409373 1.386948 6.361449 1.391769 6.691746 0.000000 5.654864 2.383358 2.435209 8.734224 4.997946 3.813007 6.269793 6.947388 4.293140 6.717890 5.290588 6.565876 7.323466 2.502200 1.491510 7.065669 3.770019 8.229187 2.493968 0.000000 4.973365 10.399101 9.312842 5.778569 3.794778 4.927973 2.426292 2.799461 5.339938 4.084746 4.373718 4.302198 5.487054 5.972211 7.138423 1.394885 6.615699 2.414761 7.418250 8.326845 0.000000 4.593296 10.981474 9.700607 6.472356 4.280982 5.238512 2.800347 2.424784 5.303628 4.863053 5.041079 3.807590 6.164880 6.467386 7.524717 2.415237 6.551961 1.394624 7.562370 8.844608 1.393009 0.000000 8.493784 10.211738 8.927954 1.463789 6.087971 7.240637 6.412622 7.109079 8.262809 3.758271 4.893272 7.505560 2.402563 7.628270 8.879616 6.478322 9.435858 7.784604 9.710738 9.515176 7.211930 7.829643 0.000000 8.116530 10.046248 9.077901 1.463790 5.334617 6.675105 5.433566 6.418519 7.836213 2.860318 4.239787 7.232979 2.402652 7.040678 8.400660 5.032157 9.078600 6.961788 9.329018 9.034544 5.712230 6.646560 2.402627 0.000000 6.405386 1.359143 1.223334 8.852766 5.704754 4.592748 7.100299 7.739697 5.078441 7.120111 5.743745 7.193213 7.423945 3.347726 2.515149 7.991434 4.555995 9.093951 3.334460 1.516002 9.305355 9.797888 9.419149 9.282164 0.000000 5.935940 8.282435 7.328813 2.738463 2.981339 4.326249 3.202305 4.435208 5.534536 1.094809 2.083049 5.303031 2.165843 4.732143 6.121469 2.903749 6.757794 5.207276 7.009969 6.884414 3.988660 5.023397 4.097184 2.545700 7.397460 0.000000 5.090892 8.974208 7.617666 2.621038 2.729358 4.176357 2.512313 3.307189 5.061627 1.094570 2.174074 4.119722 2.123937 5.033975 6.394814 2.605713 6.418818 3.993628 6.989052 7.435497 3.436352 4.046921 3.980811 3.144172 7.903762 1.786316 0.000000 4.764222 5.956965 4.705217 4.044046 2.117302 2.666011 3.415390 4.416390 3.951003 2.199796 1.087676 4.522877 2.624028 2.713025 3.980712 4.098312 4.904811 5.686893 4.921096 4.715321 5.441516 6.113046 4.925840 4.550645 4.951878 2.693930 3.071328 0.000000 2.032825 9.447850 7.629481 7.119911 3.926657 4.014136 3.410169 2.140438 3.268743 5.423658 4.864082 1.096367 6.281772 5.382890 6.030058 4.563301 4.260703 2.609192 5.563627 7.509362 4.795035 3.999466 8.116704 7.971058 8.099791 6.208595 4.854425 5.547420 0.000000 2.095072 8.169113 6.289184 5.824683 2.744491 2.915549 2.804511 2.170317 2.636255 4.114716 3.419174 1.098068 4.806884 4.207072 5.021543 4.145917 3.812398 3.300660 4.862189 6.422092 4.828157 4.490892 6.745678 6.761626 6.837236 5.016968 3.776971 3.956832 1.747257 0.000000 6.797318 7.678114 6.547464 2.117984 4.071292 5.026936 4.857661 5.836812 6.235107 2.169299 2.730032 6.158795 1.098856 5.143158 6.374478 5.110186 7.284714 6.845771 7.346388 6.908855 6.236673 7.017845 2.663146 2.697885 6.891226 2.503654 3.046662 2.450337 7.026718 5.448984 0.000000 5.976582 8.313251 6.761311 2.097333 3.797645 4.788021 4.364217 4.968855 5.709599 2.149434 2.716841 5.097739 1.098208 5.307214 6.517834 4.898655 6.854989 5.928644 7.205219 7.341141 5.866508 6.322757 2.636233 3.355198 7.320673 3.061895 2.468937 2.768262 5.798819 4.259300 1.766452 0.000000 4.647818 4.369193 3.658246 6.199507 2.702973 2.174355 4.059780 5.051686 3.410629 4.097051 2.739224 5.066452 4.844763 1.089140 2.137039 4.716508 3.858177 6.339871 3.382294 2.676398 6.075206 6.772861 7.132953 6.427293 3.396793 4.208804 4.866950 2.282236 6.145263 4.845567 4.534792 5.043942 0.000000 5.106884 8.775242 7.936706 4.838711 2.766388 3.988869 2.174744 3.420003 4.908735 2.819311 2.982315 4.681377 4.307779 4.644683 5.924983 1.087143 6.127023 3.876680 6.566393 6.882426 2.138618 3.389300 6.283650 4.568260 7.812626 2.360782 2.770468 3.906252 5.535573 4.909210 4.762161 4.932314 4.432085 0.000000 2.498288 6.589140 5.178927 9.318417 4.717300 3.425788 5.207509 4.848522 2.165911 7.128344 5.796615 3.861780 8.021367 3.857805 3.380757 6.402692 1.088091 5.816474 2.140838 4.633397 7.158460 6.904640 10.274114 9.984109 5.352916 7.688100 7.194915 5.906275 4.268897 4.196112 8.236787 7.664424 4.945947 6.933561 0.000000 3.620626 11.012785 9.439918 7.308388 4.644768 5.207234 3.414754 2.165223 4.764307 5.709478 5.581278 2.748862 6.815058 6.593930 7.434560 3.877002 5.878508 1.086831 7.128747 8.890008 3.393722 2.145635 8.498203 7.859321 9.719618 6.218364 4.878308 6.538012 2.375505 3.573971 7.701125 6.622629 7.177995 4.963184 5.948292 0.000000 4.456446 4.444747 3.600293 9.848900 5.406695 3.917154 6.350694 6.484550 3.413489 7.672683 6.187071 5.715266 8.432350 3.401697 2.157784 7.407971 2.145654 7.635595 1.086460 2.717250 8.429652 8.530920 10.707939 10.376432 3.412885 8.070970 8.071470 5.923725 6.382988 5.796289 8.325370 8.203276 4.284718 7.606763 2.451106 8.000741 0.000000 6.092985 2.636767 3.111753 9.780365 5.821523 4.546809 6.986155 7.575944 4.787675 7.695955 6.255976 7.159292 8.374690 3.351381 2.130656 7.764374 4.001986 8.795596 2.636250 1.096788 8.956129 9.420516 10.593892 10.054171 2.129445 7.835349 8.364671 5.755747 8.042659 7.127692 7.987602 8.387710 3.645427 7.612463 4.690011 9.401652 2.458137 0.000000 6.141425 2.604095 3.135881 8.445674 4.978579 4.031379 6.236572 7.102437 4.779065 6.463281 5.135407 6.942107 7.095351 2.638315 2.130079 6.840647 4.495061 8.351463 3.344228 1.096856 8.128973 8.805975 9.257689 8.579965 2.130531 6.464600 7.261838 4.554173 7.951723 6.813555 6.601917 7.272764 2.399359 6.496223 5.434401 9.113131 3.692340 1.765031 0.000000 6.023225 11.082115 10.137429 6.105082 4.671199 5.832380 3.409810 3.885641 6.328732 4.643542 5.107144 5.388324 6.001082 6.759437 7.937935 2.153721 7.570667 3.398881 8.297626 9.037901 1.086205 2.152268 7.543576 5.796521 10.056368 4.324704 4.050709 6.145888 5.861583 5.895986 6.711823 6.517325 6.747595 2.455755 8.134715 4.287965 9.298990 9.655008 8.736145 0.000000 5.461075 12.041301 10.765516 7.234922 5.367074 6.296344 3.886481 3.408076 6.275469 5.824866 6.103264 4.679384 7.072941 7.527607 8.550712 3.399318 7.473205 2.153571 8.527819 9.875877 2.152306 1.086136 8.565766 7.355145 10.857834 5.939198 4.950885 7.180828 4.680512 5.400067 7.964511 7.233846 7.841507 4.281586 7.736570 2.466887 9.463992 10.413699 9.836114 2.478506 0.000000 8.260924 10.195236 8.722961 2.114379 6.149239 7.198855 6.513144 7.036699 8.096933 4.063688 5.023531 7.236038 2.654583 7.654537 8.841450 6.785236 9.234834 7.749034 9.567659 9.535308 7.518460 7.969317 1.095785 3.362661 9.342986 4.644372 4.190042 5.013609 7.763871 6.381476 3.008534 2.411973 7.277672 6.739006 10.009367 8.360147 10.537435 10.610829 9.400261 7.973367 8.713819 0.000000 8.944414 9.769272 8.646199 2.134370 6.390597 7.437452 6.910222 7.729638 8.553392 4.124860 5.099257 8.082631 2.705176 7.623550 8.821600 6.984268 9.640527 8.516597 9.760241 9.292450 7.845218 8.567121 1.096101 2.689039 9.097604 4.338452 4.594256 4.922077 8.778726 7.295339 2.497912 3.045722 7.014331 6.658375 10.535939 9.282534 10.720256 10.383736 8.973760 8.158887 9.358619 1.777416 0.000000 9.338137 11.282111 10.022774 2.114870 6.966530 8.193526 7.130786 7.781994 9.192456 4.561075 5.821659 8.271958 3.360702 8.635572 9.913695 7.057322 10.408484 8.307575 10.732817 10.566658 7.632492 8.236116 1.095784 2.667754 10.501611 4.788309 4.629879 5.945135 8.814295 7.559649 3.685440 3.628000 8.135579 6.863906 11.226387 8.991511 11.744249 11.640809 10.280001 7.854750 8.869392 1.756265 1.777611 0.000000 9.088191 11.078527 10.123986 2.111923 6.379862 7.745840 6.366980 7.277961 8.876543 3.901332 5.316622 8.131422 3.354815 8.137110 9.497790 5.872333 10.140182 7.689242 10.418748 10.120630 6.378714 7.278770 2.567061 1.097199 10.343729 3.587298 4.029409 5.634325 8.799708 7.664626 3.648875 4.187674 7.519577 5.429133 11.026669 8.544040 11.468528 11.141810 9.648553 6.342919 7.877036 3.592900 2.894893 2.360260 0.000000 8.411234 9.449853 8.676405 2.139088 5.470109 6.688811 5.800820 6.918290 7.955011 3.135592 4.280837 7.675725 2.624244 6.831908 8.144159 5.429476 9.105639 7.594047 9.191487 8.609426 6.271136 7.307142 2.787936 1.096079 8.803868 2.653936 3.729177 4.375587 8.506427 7.181967 2.455722 3.655301 6.084095 4.803044 10.073725 8.541120 10.203717 9.635203 8.068846 6.348581 8.080232 3.778727 2.627755 3.196789 1.768864 0.000000 7.691896 10.149439 9.216809 2.130158 4.937908 6.352622 4.813376 5.832046 7.478663 2.635184 4.037341 6.823596 2.789525 6.812081 8.199543 4.195515 8.760784 6.253926 9.079680 8.914989 4.770297 5.786906 3.356371 1.094340 9.338145 2.087924 2.743984 4.563443 7.559351 6.508621 3.243065 3.759106 6.251000 3.699407 9.644455 7.193277 10.145209 9.882639 8.441551 4.761183 6.459615 4.206074 3.747181 3.589981 1.735116 1.788230 0.000000 8.311143 0.981029 2.393055 9.965501 7.458546 6.466484 8.897946 9.595396 7.002385 8.535762 7.284592 9.039703 8.597791 5.201871 4.455749 9.729022 6.453689 10.966063 5.212380 3.257280 11.079249 11.641960 10.322301 10.359048 1.949940 8.762775 9.414298 6.356844 9.933024 8.587022 7.889365 8.506497 5.036336 9.449624 7.176686 11.606556 5.094573 3.542612 3.519020 11.783129 12.712593 10.248868 9.826875 11.395032 11.363835 9.743668 10.557311 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                             rows="296">1.13223 0.85942 0.94042 0.89011 1.05116 1.16909 1.24981 0.18969 0.34464 0.40212 1.13229 0.85945 0.95119 0.86727 1.16050 1.10367 1.21452 0.37843 0.30977 0.41792 1.13249 0.85919 0.97595 0.83837 1.13218 1.19655 1.06738 0.38723 0.40855 0.20982 1.15939 0.83087 0.83611 0.72807 1.01306 1.06961 0.93865 0.17391 0.23076 0.05972 1.17429 0.81374 0.74531 0.47229 0.89318 0.93398 0.80049 -0.18521 -0.09932 0.23428 1.17427 0.81378 0.74650 0.43220 0.91036 0.89064 0.83068 -0.04259 -0.05684 0.09958 1.17431 0.81369 0.75101 0.47863 0.86495 0.86943 0.88866 0.02659 -0.04932 -0.07720 1.17433 0.81374 0.75475 0.40426 0.87071 0.87412 0.87020 0.04844 -0.05478 -0.04988 1.17436 0.81376 0.76991 0.33192 0.88786 0.84635 0.83315 -0.04476 0.09498 0.14631 1.17419 0.81407 0.72455 0.64105 0.89493 0.90202 0.91276 0.11833 0.11935 0.15189 1.17438 0.81386 0.74961 0.54706 0.91175 0.93860 0.75651 0.14276 0.06826 0.24762 1.17427 0.81403 0.73635 0.72221 0.75204 0.97304 0.91886 0.09563 0.26012 0.13003 1.17431 0.81412 0.73251 0.62609 0.81181 0.89977 0.93628 0.05840 0.13375 0.22128 1.17433 0.81384 0.74836 0.58142 0.92250 0.88391 0.82713 0.12463 0.25220 0.24911 1.17429 0.81396 0.75199 0.35141 0.91251 0.88454 0.82971 -0.22090 -0.08795 0.05382 1.17434 0.81392 0.75390 0.52226 0.86360 0.88268 0.88836 0.12319 0.18661 0.18309 1.17432 0.81400 0.74965 0.54331 0.91134 0.90600 0.82539 0.04700 0.19313 0.21839 1.17436 0.81396 0.75360 0.54270 0.86713 0.87514 0.88804 0.14124 0.19911 0.18777 1.17434 0.81399 0.75232 0.54174 0.94181 0.88844 0.80915 0.20607 0.09357 0.18330 1.17415 0.81409 0.72413 0.71307 0.92502 0.89731 0.90899 0.18660 0.17188 0.18249 1.17437 0.81410 0.75413 0.52191 0.87145 0.86531 0.89178 0.16002 0.05508 0.15322 1.17437 0.81411 0.75490 0.52125 0.87549 0.87672 0.87639 0.16883 0.14013 0.03696 1.17426 0.81427 0.73630 0.67216 0.94719 0.84577 0.90497 0.22814 0.13417 0.17975 1.17424 0.81430 0.73464 0.68675 0.93600 0.94429 0.82158 0.22118 0.22494 0.10661 1.17461 0.81400 0.81037 0.20375 0.76217 0.81864 0.87441 0.13024 0.13281 0.10472 0.51829 0.25977 0.51282 0.22374 0.52141 0.23016 0.51945 0.24213 0.51542 0.25846 0.52112 0.29963 0.51966 0.24608 0.52044 0.23073 0.52123 0.22277 0.51545 0.23097 0.52060 0.23509 0.52094 0.23903 0.51032 0.23031 0.51077 0.23057 0.52071 0.24443 0.52047 0.24615 0.51714 0.25273 0.51839 0.29128 0.51704 0.25471 0.51646 0.25985 0.51773 0.28805 0.51889 0.23645 0.47789 0.14358</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7730 2.0606 -1.4590</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6405</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-133.2252 -135.3669 -146.1567</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.1426 0.4616 -5.5397</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.0244 2.8827 -7.9071 -5.1426 0.4616 -5.5397</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-135.8440 7.4499 2.2506 -3.3252 2.2035 -29.9721 22.7078 -24.1754 16.2812 -1.1280</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8214.2997 -4618.1485 -906.4118 -428.0055 -214.5372 -295.1153 -16.8304 -6.9623 -2.2206 -1789.5796 -1701.8977 -963.3717 32.3989 -1.7905 -14.7006</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="-0.541262"
                                 y3="-2.592049"
                                 z3="1.644951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.672735"
                                 y3="2.076732"
                                 z3="-0.061245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.67834"
                                 y3="2.870629"
                                 z3="-0.946823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.766493"
                                 y3="3.492409"
                                 z3="0.441772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.496191"
                                 y3="-0.215958"
                                 z3="-0.147908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.92981"
                                 y3="-0.653968"
                                 z3="0.049725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.52519"
                                 y3="-1.285528"
                                 z3="-0.359646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.708735"
                                 y3="-2.289714"
                                 z3="0.633325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.355179"
                                 y3="-1.762842"
                                 z3="0.851169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.156781"
                                 y3="1.750562"
                                 z3="-0.435194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.801617"
                                 y3="1.119981"
                                 z3="-0.208583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.87412"
                                 y3="-2.20522"
                                 z3="1.886463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.420825"
                                 y3="2.890468"
                                 z3="0.581925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.946521"
                                 y3="0.053069"
                                 z3="-0.654548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.314742"
                                 y3="-0.281381"
                                 z3="-0.580378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.300646"
                                 y3="-1.343852"
                                 z3="-1.544449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.725779"
                                 y3="-2.116267"
                                 z3="0.920151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.65195"
                                 y3="-3.322617"
                                 z3="0.433293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.699487"
                                 y3="-1.385812"
                                 z3="0.219053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.355453"
                                 y3="0.522205"
                                 z3="-1.362573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.245873"
                                 y3="-2.37591"
                                 z3="-1.738808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.424512"
                                 y3="-3.369667"
                                 z3="-0.749286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.126894"
                                 y3="4.311037"
                                 z3="1.618391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.946989"
                                 y3="4.243424"
                                 z3="-0.817082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.49223"
                                 y3="1.931459"
                                 z3="-0.805131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.194531"
                                 y3="2.167912"
                                 z3="-1.463668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.971492"
                                 y3="1.009642"
                                 z3="-0.36033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.019729"
                                 y3="1.833312"
                                 z3="-0.036558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.206326"
                                 y3="-2.924079"
                                 z3="2.651803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.886608"
                                 y3="-1.181751"
                                 z3="2.311044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.607829"
                                 y3="3.660268"
                                 z3="0.488405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.347042"
                                 y3="2.469531"
                                 z3="1.602823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.640709"
                                 y3="0.88257"
                                 z3="-1.301574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.146208"
                                 y3="-0.587251"
                                 z3="-2.321346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.997637"
                                 y3="-2.968383"
                                 z3="1.550536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.782422"
                                 y3="-4.090433"
                                 z3="1.205469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.754485"
                                 y3="-1.673111"
                                 z3="0.292941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.336055"
                                 y3="0.023314"
                                 z3="-1.326671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.046019"
                                 y3="0.620551"
                                 z3="-2.419026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.836306"
                                 y3="-2.407458"
                                 z3="-2.661248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.154549"
                                 y3="-4.172577"
                                 z3="-0.898834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.063717"
                                 y3="3.695846"
                                 z3="2.533659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.467884"
                                 y3="5.206544"
                                 z3="1.756466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.167801"
                                 y3="4.667825"
                                 z3="1.518148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.975927"
                                 y3="4.642855"
                                 z3="-0.860763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.236132"
                                 y3="5.10396"
                                 z3="-0.920767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.81033"
                                 y3="3.579681"
                                 z3="-1.687554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.709045"
                                 y3="2.99654"
                                 z3="0.320081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a48" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 23 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">314.2295999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12,23H,5,11,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,22,21,10,18,16,11,19,17,13,14,20,12,15,8,7,5,6,9,25,4,2,3,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:48OOO1NC3C3C3C3C3CC3CCC3C3C3C3C3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s1s6;;s5s10;s1s8;s4s10;s6;s14;s7;s9;s8;s15s17;s15;s16;s18s21;s4;s4;s2s3s20;s10;s10;s11;s12;s12;s13;s13;s14;s16;s17;s18;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 7.144273 0.000000 6.811711 2.322097 0.000000 7.551492 9.558043 7.598707 0.000000 3.152215 6.581761 5.252808 4.979416 0.000000 2.540053 5.473973 4.579336 6.277054 1.504789 0.000000 3.161586 7.950091 6.685442 5.338014 1.499217 2.567776 0.000000 2.485413 8.604323 7.625391 6.140359 2.526075 3.158824 1.424103 0.000000 1.407172 5.849454 5.486247 7.349612 2.611240 1.432778 3.160763 3.116507 0.000000 5.519484 7.845224 5.963636 2.528690 2.589844 3.942582 3.102008 4.203131 5.131530 0.000000 4.360972 6.546320 4.866187 3.852515 1.371750 2.492279 2.516516 3.627353 3.753067 1.511772 0.000000 1.487034 8.061636 7.383538 6.551025 2.870306 3.005686 2.512912 1.508004 2.497460 4.762721 3.930831 0.000000 6.321549 8.159752 6.287868 1.480810 3.726493 4.906426 4.373518 5.229149 5.998666 1.550366 2.526136 5.482714 0.000000 3.776122 4.281576 3.320130 6.757921 2.509163 1.424642 3.732504 4.528592 2.431954 4.445973 2.981517 4.417309 5.352887 0.000000 4.240692 3.374955 3.194002 8.088892 3.835951 2.494746 4.947926 5.544529 2.843227 5.838444 4.364225 5.228099 6.656448 1.410457 0.000000 4.450473 8.801994 7.339434 5.429844 2.545296 3.667857 1.417213 2.446981 4.390853 3.290371 3.178380 3.814195 4.739766 4.558700 5.795763 0.000000 2.350281 5.218134 5.409445 8.592770 3.890118 2.474160 4.516497 4.447164 1.417114 6.374066 4.918319 3.728397 7.188138 2.791584 2.442390 5.651180 0.000000 3.492627 9.934682 8.962900 6.905567 3.825758 4.483058 2.459283 1.412995 4.320254 5.170745 4.855143 2.553616 6.219159 5.807287 6.773334 2.819643 5.532837 0.000000 3.669139 3.995182 4.413276 8.921183 4.371148 2.869735 5.257584 5.498866 2.457133 6.675384 5.169314 4.936554 7.475056 2.430318 1.416646 6.254062 1.404710 6.643633 0.000000 5.769907 2.417693 2.479199 8.834239 5.055566 3.887544 6.233435 6.976021 4.373069 6.691643 5.318307 6.733759 7.436914 2.554279 1.529921 6.915121 3.850740 8.192160 2.563661 0.000000 5.083201 10.108502 8.723425 6.281970 3.841499 4.858010 2.460035 2.827939 5.315403 4.462433 4.531803 4.335544 5.813884 5.834082 6.983601 1.412931 6.542027 2.442749 7.283649 8.143757 0.000000 4.697278 10.625279 9.456787 6.973066 4.345411 5.193607 2.846555 2.453936 5.290442 5.284178 5.227703 3.848065 6.478333 6.369622 7.415091 2.449343 6.494930 1.413350 7.458198 8.720701 1.413725 0.000000 8.333366 10.190487 8.341269 1.477996 6.065929 7.258253 6.480975 7.098434 8.217893 3.828131 4.957635 7.287935 2.450092 7.757764 9.016808 6.731754 9.421088 7.864642 9.780821 9.756618 7.534073 8.067989 0.000000 8.539889 9.889637 7.749002 1.476928 5.678194 6.965556 6.053402 7.056583 8.183598 3.092741 4.474320 7.637846 2.473234 7.233184 8.559359 5.870023 9.380271 7.777245 9.551464 9.114580 6.719876 7.631300 2.443045 0.000000 6.486538 1.402876 1.250813 8.496932 5.470621 4.483978 6.837895 7.638025 5.121746 6.661751 5.388802 7.290714 7.115754 3.167280 2.516675 7.577429 4.741417 8.954235 3.561135 1.521660 8.905248 9.527847 9.264186 8.750185 0.000000 6.309144 7.991807 5.937301 2.802866 3.209115 4.473798 3.686886 4.950132 5.780116 1.110570 2.147931 5.664904 2.181226 4.719697 6.093548 3.514296 6.945951 5.826972 7.085192 6.754321 4.671975 5.717340 4.222097 2.792299 6.723270 0.000000 5.415973 8.714975 6.930188 2.727550 2.770258 4.260973 2.712857 3.669830 5.279628 1.103776 2.177972 4.447738 2.174531 5.018809 6.421207 2.718659 6.623431 4.415927 7.111669 7.411221 3.665713 4.419825 4.018644 3.408455 7.533574 1.778374 0.000000 4.762697 5.658298 3.910248 4.161356 2.116147 2.649953 3.495472 4.520583 3.937487 2.214262 1.101382 4.561437 2.730642 2.695125 3.952819 4.213342 4.882332 5.825996 4.895785 4.719726 5.592796 6.280268 5.106120 4.706667 4.539119 2.655475 3.119401 0.000000 2.044030 8.926937 8.389798 7.253276 3.959367 4.060453 3.443159 2.174646 3.339470 5.682005 4.969911 1.101301 6.290339 5.453055 6.153934 4.615537 4.371799 2.677769 5.687841 7.676292 4.872136 4.084887 7.870487 8.421253 8.246222 6.621331 5.259554 5.600291 0.000000 2.114576 7.698729 6.919120 5.799628 2.670510 2.948132 2.747934 2.172145 2.737610 4.213504 3.413753 1.108112 4.682589 4.283238 5.179027 4.109818 3.982115 3.350475 5.044832 6.624056 4.836678 4.538011 6.414822 6.970196 6.952303 5.213382 4.035490 3.927249 1.803897 0.000000 6.711756 7.471032 5.534166 2.165683 4.082372 5.024409 5.018657 5.952602 6.190407 2.191201 2.754783 6.074277 1.123522 5.191496 6.396140 5.445522 7.234288 7.060730 7.328239 6.988154 6.639211 7.365609 2.836557 2.741539 6.470915 2.526249 3.099314 2.502459 6.942271 5.223727 0.000000 5.827835 8.200015 6.554907 2.099800 3.701696 4.786033 4.315923 4.898752 5.673130 2.169477 2.736936 4.909505 1.106737 5.419381 6.662558 4.944630 6.872343 5.916903 7.303356 7.583475 5.954217 6.386672 2.561105 3.400363 7.270723 3.085061 2.524912 2.948551 5.611828 3.995786 1.790592 0.000000 4.686553 4.384252 2.868826 6.252068 2.665343 2.166181 3.951050 5.002599 3.422578 3.990608 2.686252 5.101215 4.906657 1.095553 2.162705 4.533236 3.886704 6.254621 3.420004 2.739236 5.889614 6.636490 7.317501 6.538535 3.078603 4.048141 4.708979 2.265337 6.182667 4.868240 4.633858 5.182290 0.000000 5.193575 8.563920 6.911700 5.186885 2.753952 3.884368 2.172907 3.438001 4.868940 3.003839 3.030897 4.684196 4.538604 4.465272 5.739904 1.095384 6.048261 3.914849 6.423665 6.664963 2.178972 3.441987 6.590742 5.370386 7.260280 2.885978 2.660215 3.971230 5.574617 4.837258 5.121130 4.978288 4.188204 0.000000 2.486829 5.933563 6.387035 9.419376 4.761028 3.447442 5.190064 4.842706 2.154092 7.264956 5.851799 3.960526 8.038910 3.885410 3.444028 6.347428 1.094255 5.769883 2.184027 4.744899 7.081824 6.833316 10.185946 10.288032 5.638389 7.900985 7.423381 5.868822 4.346039 4.342555 8.141097 7.624909 4.980525 6.864431 0.000000 3.672217 10.541734 9.738080 7.684473 4.697876 5.188998 3.449306 2.173187 4.760562 6.099215 5.750787 2.767562 7.018015 6.556766 7.407668 3.916358 5.858244 1.096732 7.092471 8.878093 3.438480 2.180103 8.518380 8.654485 9.655375 6.829113 5.338374 6.669740 2.436461 3.643740 7.871926 6.586392 7.111970 5.011535 5.898064 0.000000 4.519251 3.876848 4.831219 9.965532 5.466923 3.965596 6.325378 6.501483 3.446006 7.747084 6.238843 5.873981 8.508516 3.429592 2.184596 7.297897 2.169200 7.589193 1.095912 2.778374 8.284182 8.417870 10.791003 10.580793 3.777230 8.131910 8.204550 5.900973 6.531494 6.011331 8.304347 8.325201 4.332388 7.458764 2.519085 7.967505 0.000000 6.217773 2.435402 3.316551 9.900424 5.954984 4.665638 7.051588 7.669469 4.876548 7.740847 6.334336 7.338724 8.487197 3.455659 2.176120 7.761172 4.054572 8.837474 2.655796 1.100801 8.920517 9.412397 10.798396 10.209991 2.150596 7.831207 8.421520 5.762274 8.204762 7.307987 8.046084 8.578805 3.794013 7.572743 4.764112 9.446921 2.416448 0.000000 6.254601 3.213379 2.713931 8.801538 5.146785 4.174913 6.237992 7.134682 4.859564 6.609632 5.351174 7.122498 7.481865 2.800591 2.174598 6.701039 4.514788 8.279316 3.332422 1.105222 7.912848 8.632421 9.834476 8.920740 2.126557 6.500115 7.323597 4.833006 8.115715 7.067719 7.046917 7.775939 2.665120 6.309675 5.453162 9.053063 3.621819 1.792799 0.000000 6.143331 10.830042 9.341699 6.666486 4.719737 5.756731 3.449254 3.923599 6.301119 5.006520 5.260012 5.431124 6.371010 6.597129 7.745173 2.176406 7.481455 3.437499 8.131916 8.796271 1.095673 2.179683 7.971068 6.902712 9.572663 5.006359 4.209358 6.304136 5.950815 5.909886 7.190530 6.647196 6.532280 2.507013 8.047144 4.346789 9.114175 9.582377 8.447399 0.000000 5.569520 11.676083 10.533907 7.791010 5.440801 6.255484 3.941993 3.445968 6.263101 6.268143 6.303156 4.731764 7.421931 7.425551 8.428116 3.443175 7.407836 2.180551 8.408425 9.730167 2.181573 1.095438 8.849232 8.418958 10.584651 6.660519 5.342752 7.364701 4.780982 5.470631 8.352466 7.324136 7.700762 4.348740 7.655277 2.513478 9.329445 10.385572 9.619478 2.514563 0.000000 7.844314 10.205565 8.528434 2.122668 5.934665 7.072915 6.295191 6.707022 7.873531 4.029222 4.979586 6.739063 2.675256 7.717347 8.941880 6.718478 9.081923 7.460794 9.562844 9.804848 7.469208 7.817147 1.104611 3.397195 9.352263 4.669803 4.096807 5.172000 7.211245 5.825336 3.196203 2.305922 7.427249 6.752247 9.759160 8.001996 10.564432 10.804877 9.987710 8.018048 8.585007 0.000000 8.769478 9.831109 7.989542 2.180791 6.470017 7.523182 7.099225 7.781384 8.523722 4.297229 5.260266 7.853582 2.800016 7.854111 9.032285 7.427394 9.627276 8.669667 9.858702 9.637222 8.352236 8.934879 1.120398 2.789318 8.980611 4.606949 4.726650 5.172724 8.486654 6.912370 2.731071 2.961610 7.358402 7.207180 10.424720 9.338481 10.820301 10.671502 9.742936 8.810502 9.771901 1.800348 0.000000 9.236625 11.257241 9.357361 2.122228 6.960676 8.225485 7.227526 7.820191 9.184095 4.625172 5.884927 8.112342 3.403144 8.753865 10.042509 7.330780 10.425455 8.447105 10.814942 10.778548 7.994734 8.531212 1.104914 2.669045 10.305413 4.897053 4.662055 6.112450 8.638024 7.292108 3.840435 3.577198 8.284613 7.175484 11.179763 9.082669 11.838934 11.831969 10.806306 8.324653 9.220694 1.787458 1.799092 0.000000 9.437257 10.982633 8.834282 2.117275 6.647124 7.985177 6.877822 7.808160 9.167692 4.061288 5.500987 8.442050 3.417712 8.308366 9.646861 6.592816 10.400657 8.397869 10.619494 10.213042 7.281972 8.162097 2.641433 1.104612 9.848897 3.771605 4.179526 5.790461 9.154590 7.791594 3.758965 4.207569 7.623250 6.123286 11.283751 9.238566 11.657761 11.309033 10.000132 7.365283 8.853698 3.640200 3.072756 2.386767 0.000000 8.948752 9.448322 7.266248 2.175981 6.033748 7.172912 6.638353 7.708084 8.448246 3.556130 4.722940 8.178248 2.796847 7.241703 8.487150 6.545105 9.542800 8.554645 9.566563 8.878054 7.524477 8.477455 2.805264 1.120977 8.354981 3.162286 4.140962 4.698893 9.018469 7.448156 2.592563 3.754891 6.461325 5.961496 10.494281 9.447941 10.547594 9.972969 8.681904 7.733749 9.321916 3.821091 2.689202 3.141635 1.800863 0.000000 8.254223 9.738186 7.558546 2.131565 5.268862 6.588691 5.536738 6.652292 7.853035 2.765558 4.158105 7.406754 2.748868 6.829746 8.179260 5.151777 9.053435 7.313108 9.202642 8.725468 5.982500 7.023008 3.400643 1.103156 8.510454 2.157319 3.011690 4.521609 8.240737 6.870820 3.097145 3.768319 6.094031 4.531481 9.985529 8.261769 10.240618 9.820100 8.426964 6.065854 7.799876 4.230407 3.824295 3.647371 1.781163 1.800304 0.000000 7.726163 0.996381 2.396802 9.489284 7.003150 6.020000 8.433996 9.114059 6.472243 7.999632 6.796298 8.535216 8.134777 4.875501 4.157917 9.298959 5.949853 10.480973 4.822193 3.284185 10.643909 11.184542 10.007957 9.802390 1.970060 8.144623 8.930982 5.817955 9.397500 8.057585 7.348844 8.174577 4.863125 9.029158 6.666788 11.095680 4.766294 3.419209 3.989197 11.366848 12.254488 10.044692 9.547949 11.069523 10.875356 9.273462 9.746238 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2197582 0.1436802 0.0983460</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= 285 285 286 286 286 MxSgAt= 48 MxSgA2= 48.</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 19306 NPrTT= 98497 LenC2= 16129 LenP2D= 49502.</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= 296 RedAO= T EigKep= 5.06D-04 NBF= 296</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296</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= 287 287 287 287 287 MxSgAt= 48 MxSgA2= 48.</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">-1092.52270132501</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.57410831350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051406988489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.82271170665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.248603393147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.90806616321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.914645543441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.88402397895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.975957815741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.96975811795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085734139005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.97208844063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002330322679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.97231851834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000230077710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.97238094674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062428402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.97238662099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005674245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.97304545024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000658829249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.97305698457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011534337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.97305414651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002838061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.97305741461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003268099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.97305752954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000114929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.97305753331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.97305753364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.97305753365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.97305753366</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">-1092.97305753</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.089107036139e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.748027107003e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.465743900026e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      285046 IEndB=      285046 NGot=   939524096 MDV=   939343603</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939343603 LenY=   939255546</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.04141257e-01 8.10699160e-01 -5.74031860e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007794833 -0.018181530 0.008059165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017673907 0.009220995 -0.025103308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009389339 0.008074645 0.040286761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008139107 0.001124684 0.002192960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005667123 -0.002716463 0.007644114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015256696 0.000938427 -0.009958522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014721546 -0.005481690 -0.001950234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003970967 -0.004928331 0.007198952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021248953 -0.002148949 -0.005397273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008607266 0.010555956 0.003058081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004976890 0.011601904 0.001251173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027721239 0.000387689 0.007857390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002174327 -0.010301445 0.001706662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000814604 -0.000701769 0.002394920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000396489 0.014603565 -0.005495066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001366200 0.001853415 -0.007151335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007826200 -0.004863777 0.002727130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000052078 -0.004045360 0.005986711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002359648 -0.013075982 0.006556121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003655562 0.002525504 -0.007778254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005695770 0.002141960 -0.008957489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009728121 -0.009881204 0.000227978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007545234 -0.003326483 0.007486953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016833028 -0.002787166 -0.001851732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010260932 -0.019556637 -0.015645805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008183077 0.002593032 -0.006209534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002732295 -0.005257735 -0.002539679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006434579 0.004563118 0.002479737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001072360 -0.006331596 0.001432020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003577378 0.008974205 -0.000132287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010826919 0.010492826 -0.005625545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000406702 -0.000631141 0.005781873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004482704 0.002693720 -0.002408620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003200193 0.004880596 -0.001920097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003986381 -0.004215243 0.003396421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000695046 -0.004163738 0.005488789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006403634 -0.001134665 -0.000064668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006345833 -0.000070845 -0.003873086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002066567 0.004128780 -0.006001792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003921441 0.000507682 -0.005140646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004821097 -0.004542480 -0.000604802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003297768 -0.002072109 0.005134191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007712329 0.012780647 -0.003149604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005608962 0.001576870 -0.001631148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004307492 0.003943609 0.002721303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009732298 0.008102324 -0.008402007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002811910 -0.005221102 -0.002574029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003071333 0.007371287 0.008497158</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.040286761</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008300397</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">-1092.99823939598</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.99847910705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000239711071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.99847975095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000643899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.99848322356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003472608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.99892306495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000439841395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.99892966460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006599654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.99892672399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002940618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.99893015452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003430534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.99893026132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.99893026361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.99893026397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.99893026401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.99893026407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</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">-1092.99893026</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.087535414166e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.692321596475e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.438851085574e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      285046 IEndB=      285046 NGot=   939524096 MDV=   939343603</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939343603 LenY=   939255546</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <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="296">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="296">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="296">-18.813669 -18.786248 -18.768712 -13.986665 -10.040945 -9.963169 -9.955034 -9.921063 -9.920055 -9.919652 -9.917529 -9.916893 -9.916786 -9.915945 -9.911473 -9.910827 -9.910223 -9.908687 -9.907462 -9.907118 -9.905772 -9.903579 -9.902180 -9.899950 -9.894672 -1.018399 -0.960221 -0.938218 -0.832287 -0.791505 -0.783232 -0.741718 -0.721452 -0.704150 -0.690122 -0.679154 -0.658095 -0.640045 -0.633082 -0.616889 -0.592995 -0.565662 -0.557559 -0.547714 -0.537523 -0.522026 -0.510236 -0.494494 -0.465826 -0.453602 -0.448327 -0.436947 -0.431344 -0.423972 -0.420845 -0.416749 -0.414298 -0.407212 -0.399781 -0.395219 -0.388157 -0.380238 -0.377932 -0.376254 -0.367974 -0.362079 -0.352880 -0.342619 -0.342238 -0.338895 -0.336985 -0.330796 -0.321805 -0.320496 -0.319067 -0.315795 -0.310569 -0.303030 -0.295161 -0.290021 -0.281390 -0.277943 -0.269955 -0.254247 -0.235134 -0.228687 -0.221529 -0.205108 -0.182217 -0.157399 -0.064644 -0.056858 -0.045586 -0.035438 -0.026349 0.003498 0.036410 0.058176 0.075806 0.085576 0.095226 0.095950 0.099447 0.104172 0.108524 0.112869 0.116795 0.117825 0.121454 0.127373 0.130728 0.134140 0.140429 0.142877 0.149488 0.151175 0.152433 0.158104 0.161409 0.166180 0.168911 0.175019 0.176592 0.182083 0.186471 0.191036 0.192034 0.196031 0.204537 0.210651 0.213550 0.217895 0.229531 0.230463 0.236307 0.241105 0.241363 0.248207 0.255231 0.256358 0.263586 0.265188 0.271113 0.274550 0.278755 0.293059 0.298491 0.300127 0.307123 0.309450 0.317760 0.326285 0.331247 0.332747 0.340071 0.344128 0.346741 0.351979 0.353456 0.357311 0.361784 0.364731 0.368233 0.371813 0.379038 0.380403 0.383849 0.387119 0.393715 0.402010 0.403671 0.407193 0.407773 0.416189 0.421099 0.431907 0.433555 0.439049 0.448583 0.449954 0.457594 0.465664 0.467217 0.471716 0.485011 0.488212 0.492280 0.513155 0.522252 0.533183 0.542065 0.544801 0.557181 0.560064 0.575732 0.583480 0.591535 0.598963 0.615456 0.620457 0.624970 0.627806 0.634510 0.645339 0.658463 0.669014 0.672094 0.684771 0.693397 0.706669 0.744945 0.750974 0.760168 0.782447 0.790445 0.805413 0.806392 0.815117 0.826628 0.839737 0.843426 0.863294 0.876632 0.895907 0.901846 0.918425 0.924402 0.938566 0.941399 0.951881 0.955808 0.961051 0.972759 0.983067 0.996526 1.002874 1.007069 1.020104 1.031790 1.043804 1.061713 1.071792 1.088839 1.090486 1.098930 1.119650 1.125742 1.134602 1.142989 1.145704 1.156957 1.182940 1.186365 1.210234 1.215551 1.228967 1.253174 1.262992 1.289531 1.305499 1.311160 1.328738 1.356097 1.369925 1.440482 1.473681 1.495502 1.522375 1.584088 1.662845 1.819566 22.288973 22.399906 22.444206 22.510670 22.526808 22.565467 22.577522 22.589353 22.594929 22.597541 22.609180 22.621287 22.645892 22.673517 22.675333 22.696221 22.707259 22.719954 22.765950 22.793538 22.805467 31.537582 41.443425 41.516511 41.575161</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="296">29.116272 29.115989 29.117253 22.050054 15.957938 15.955635 15.957179 15.954945 15.952965 15.953957 15.953975 15.958692 15.953228 15.955307 15.954528 15.955542 15.956077 15.954146 15.957735 15.957754 15.954759 15.954866 15.953010 15.953892 15.956249 2.513171 2.511726 2.858128 1.745296 1.513519 1.510041 1.512968 1.566050 1.549829 1.541012 1.622196 1.699758 1.623031 1.416368 1.712590 1.517984 1.689209 1.574444 1.517030 1.549657 1.484667 1.463745 1.298059 1.419519 1.290735 1.331637 1.454807 1.314475 1.118022 1.276144 1.568517 1.684729 1.532059 1.137900 1.296149 1.337347 1.267249 1.442365 1.212496 1.541041 1.180091 1.384561 1.129897 1.624338 1.590412 1.419070 1.207289 1.225427 1.270422 1.533730 1.406602 1.352834 1.314478 1.345999 1.390319 1.813607 2.381422 1.706262 1.283635 2.357071 1.224005 1.279223 1.301404 1.712233 1.655754 1.460812 2.207190 1.474377 1.452166 1.688692 1.614313 1.545943 2.027600 1.120780 1.266209 1.348586 1.503998 1.445161 1.444387 1.519434 1.554605 1.325499 1.306859 1.227765 1.498704 1.185441 1.234270 1.232860 1.265308 1.189666 1.281243 1.177720 1.390882 1.356739 1.485596 1.315304 1.314188 1.200420 1.221662 1.612998 1.548094 1.157571 1.490042 1.339823 1.307701 1.653432 1.284684 1.591958 1.413033 1.460013 1.400793 1.265441 1.123419 1.350909 1.360027 1.386871 1.513333 1.521480 1.401710 1.615222 1.566832 1.523869 1.455434 1.384792 1.544563 1.353690 1.818922 1.542904 1.585544 1.861981 1.770261 1.846242 1.472416 1.793415 1.811081 1.947419 1.907610 1.836404 1.949815 2.121512 2.278031 1.684773 1.894830 1.989552 1.959996 2.020664 1.703324 1.927578 2.196981 1.888600 1.817021 1.858734 1.844961 2.125313 1.936704 2.084717 2.060135 2.071684 2.352076 2.585852 1.857519 2.505868 2.096948 2.052102 1.878681 1.986029 1.941569 2.154817 2.370379 2.194975 2.352203 2.245504 2.419912 2.090299 2.764325 2.751520 2.516473 2.240416 2.484271 2.234234 2.296557 2.344141 2.339493 2.490842 2.220609 2.429142 2.239510 2.282268 2.380398 2.690725 2.522232 2.583741 2.627766 2.654561 2.616097 2.559339 2.765167 2.638126 2.872986 2.676017 2.937666 2.915193 2.880380 2.922345 2.876523 2.750033 2.834161 2.863277 2.896176 2.948849 2.920630 2.915919 2.994773 2.595152 2.717177 2.693894 2.780129 2.771685 2.705289 2.822582 2.647458 2.791674 2.616031 2.810973 2.838856 2.848622 2.939851 2.757596 2.854404 2.762683 2.579208 3.036853 2.741097 2.843446 2.752116 2.738904 2.890854 3.077112 2.848785 3.122615 2.931928 3.004627 3.675012 4.801027 5.112847 5.385866 57.410330 57.404765 57.402543 57.404979 57.395695 57.406115 57.405056 57.408305 57.406353 57.398988 57.395937 57.402396 57.392615 57.388122 57.396532 57.394771 57.403461 57.400240 57.387674 57.390398 57.386795 80.071957 105.854870 105.844110 105.841245</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.087535414166D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT26136.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Jun  4 12:10:20 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="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.228701 -0.395011 -0.207724 -0.040148 0.216965 0.201414 0.259247 0.294117 0.146159 -0.453153 -0.350418 -0.576571 -0.408320 -0.577439 0.536608 -0.391955 -0.382527 -0.443054 -0.404716 -0.697740 -0.261353 -0.239144 -0.636983 -0.664535 0.174273 0.221937 0.263437 0.248436 0.238428 0.226115 0.179252 0.234260 0.248829 0.256000 0.253579 0.244311 0.240029 0.259362 0.258664 0.234854 0.233382 0.230133 0.190330 0.228257 0.223696 0.194220 0.244661 0.378536</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="85">-9.96317 -9.95503 -9.92106 -9.92006 -9.91965 -9.91753 -9.91689 -9.91679 -9.91595 -9.91147 -9.91083 -9.91022 -9.90869 -9.90746 -9.90712 -9.90577 -9.90358 -9.90218 -9.89995 -9.89467 -1.01840 -0.96022 -0.93822 -0.83229 -0.79151 -0.78323 -0.74172 -0.72145 -0.70415 -0.69012 -0.67915 -0.65809 -0.64004 -0.63308 -0.61689 -0.59299 -0.56566 -0.55756 -0.54771 -0.53752 -0.52203 -0.51024 -0.49449 -0.46583 -0.45360 -0.44833 -0.43695 -0.43134 -0.42397 -0.42084 -0.41675 -0.41430 -0.40721 -0.39978 -0.39522 -0.38816 -0.38024 -0.37793 -0.37625 -0.36797 -0.36208 -0.35288 -0.34262 -0.34224 -0.33889 -0.33698 -0.33080 -0.32180 -0.32050 -0.31907 -0.31580 -0.31057 -0.30303 -0.29516 -0.29002 -0.28139 -0.27794 -0.26995 -0.25425 -0.23513 -0.22869 -0.22153 -0.20511 -0.18222 -0.15740</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="206">-0.06464 -0.05686 -0.04559 -0.03544 -0.02635 0.00350 0.03641 0.05818 0.07581 0.08558 0.09523 0.09595 0.09945 0.10417 0.10852 0.11287 0.11680 0.11783 0.12145 0.12737 0.13073 0.13414 0.14043 0.14288 0.14949 0.15117 0.15243 0.15810 0.16141 0.16618 0.16891 0.17502 0.17659 0.18208 0.18647 0.19104 0.19203 0.19603 0.20454 0.21065 0.21355 0.21790 0.22953 0.23046 0.23631 0.24111 0.24136 0.24821 0.25523 0.25636 0.26359 0.26519 0.27111 0.27455 0.27876 0.29306 0.29849 0.30013 0.30712 0.30945 0.31776 0.32628 0.33125 0.33275 0.34007 0.34413 0.34674 0.35198 0.35346 0.35731 0.36178 0.36473 0.36823 0.37181 0.37904 0.38040 0.38385 0.38712 0.39372 0.40201 0.40367 0.40719 0.40777 0.41619 0.42110 0.43191 0.43356 0.43905 0.44858 0.44995 0.45759 0.46566 0.46722 0.47172 0.48501 0.48821 0.49228 0.51316 0.52225 0.53318 0.54206 0.54480 0.55718 0.56006 0.57573 0.58348 0.59154 0.59896 0.61546 0.62046 0.62497 0.62781 0.63451 0.64534 0.65846 0.66901 0.67209 0.68477 0.69340 0.70667 0.74494 0.75097 0.76017 0.78245 0.79045 0.80541 0.80639 0.81512 0.82663 0.83974 0.84343 0.86329 0.87663 0.89591 0.90185 0.91843 0.92440 0.93857 0.94140 0.95188 0.95581 0.96105 0.97276 0.98307 0.99653 1.00287 1.00707 1.02010 1.03179 1.04380 1.06171 1.07179 1.08884 1.09049 1.09893 1.11965 1.12574 1.13460 1.14299 1.14570 1.15696 1.18294 1.18636 1.21023 1.21555 1.22897 1.25317 1.26299 1.28953 1.30550 1.31116 1.32874 1.35610 1.36992 1.44048 1.47368 1.49550 1.52237 1.58409 1.66285 1.81957 22.28897 22.39991 22.44421 22.51067 22.52681 22.56547 22.57752 22.58935 22.59493 22.59754 22.60918 22.62129 22.64589 22.67352 22.67533 22.69622 22.70726 22.71995 22.76595 22.79354 22.80547 31.53758 41.44343 41.51651 41.57516</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="296">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="296">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="296">-18.81367 -18.78625 -18.76871 -13.98666 -10.04095 -9.96317 -9.95503 -9.92106 -9.92006 -9.91965 -9.91753 -9.91689 -9.91679 -9.91595 -9.91147 -9.91083 -9.91022 -9.90869 -9.90746 -9.90712 -9.90577 -9.90358 -9.90218 -9.89995 -9.89467 -1.01840 -0.96022 -0.93822 -0.83229 -0.79151 -0.78323 -0.74172 -0.72145 -0.70415 -0.69012 -0.67915 -0.65809 -0.64004 -0.63308 -0.61689 -0.59299 -0.56566 -0.55756 -0.54771 -0.53752 -0.52203 -0.51024 -0.49449 -0.46583 -0.45360 -0.44833 -0.43695 -0.43134 -0.42397 -0.42084 -0.41675 -0.41430 -0.40721 -0.39978 -0.39522 -0.38816 -0.38024 -0.37793 -0.37625 -0.36797 -0.36208 -0.35288 -0.34262 -0.34224 -0.33889 -0.33698 -0.33080 -0.32180 -0.32050 -0.31907 -0.31580 -0.31057 -0.30303 -0.29516 -0.29002 -0.28139 -0.27794 -0.26995 -0.25425 -0.23513 -0.22869 -0.22153 -0.20511 -0.18222 -0.15740 -0.06464 -0.05686 -0.04559 -0.03544 -0.02635 0.00350 0.03641 0.05818 0.07581 0.08558 0.09523 0.09595 0.09945 0.10417 0.10852 0.11287 0.11680 0.11783 0.12145 0.12737 0.13073 0.13414 0.14043 0.14288 0.14949 0.15117 0.15243 0.15810 0.16141 0.16618 0.16891 0.17502 0.17659 0.18208 0.18647 0.19104 0.19203 0.19603 0.20454 0.21065 0.21355 0.21790 0.22953 0.23046 0.23631 0.24111 0.24136 0.24821 0.25523 0.25636 0.26359 0.26519 0.27111 0.27455 0.27876 0.29306 0.29849 0.30013 0.30712 0.30945 0.31776 0.32628 0.33125 0.33275 0.34007 0.34413 0.34674 0.35198 0.35346 0.35731 0.36178 0.36473 0.36823 0.37181 0.37904 0.38040 0.38385 0.38712 0.39372 0.40201 0.40367 0.40719 0.40777 0.41619 0.42110 0.43191 0.43356 0.43905 0.44858 0.44995 0.45759 0.46566 0.46722 0.47172 0.48501 0.48821 0.49228 0.51316 0.52225 0.53318 0.54206 0.54480 0.55718 0.56006 0.57573 0.58348 0.59154 0.59896 0.61546 0.62046 0.62497 0.62781 0.63451 0.64534 0.65846 0.66901 0.67209 0.68477 0.69340 0.70667 0.74494 0.75097 0.76017 0.78245 0.79045 0.80541 0.80639 0.81512 0.82663 0.83974 0.84343 0.86329 0.87663 0.89591 0.90185 0.91843 0.92440 0.93857 0.94140 0.95188 0.95581 0.96105 0.97276 0.98307 0.99653 1.00287 1.00707 1.02010 1.03179 1.04380 1.06171 1.07179 1.08884 1.09049 1.09893 1.11965 1.12574 1.13460 1.14299 1.14570 1.15696 1.18294 1.18636 1.21023 1.21555 1.22897 1.25317 1.26299 1.28953 1.30550 1.31116 1.32874 1.35610 1.36992 1.44048 1.47368 1.49550 1.52237 1.58409 1.66285 1.81957 22.28897 22.39991 22.44421 22.51067 22.52681 22.56547 22.57752 22.58935 22.59493 22.59754 22.60918 22.62129 22.64589 22.67352 22.67533 22.69622 22.70726 22.71995 22.76595 22.79354 22.80547 31.53758 41.44343 41.51651 41.57516</array>
                        <matrix cols="296"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="296">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="296">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="296">1.13235 0.85932 0.94631 0.90818 1.00934 1.19117 1.22097 0.20532 0.37801 0.40625 1.13240 0.85935 0.95793 0.88254 1.14016 1.12456 1.17381 0.37691 0.34541 0.41500 1.13254 0.85917 0.97738 0.84990 1.12639 1.13939 1.10946 0.34519 0.29674 0.40195 1.15940 0.83093 0.83255 0.73305 1.03351 1.08286 0.89151 0.22147 0.26374 0.03135 1.17434 0.81382 0.74451 0.48625 0.87901 0.92162 0.79796 -0.14948 -0.12198 0.25659 1.17432 0.81381 0.74428 0.45834 0.90186 0.86701 0.83894 -0.06365 -0.00411 0.06401 1.17437 0.81372 0.75088 0.49744 0.83818 0.86290 0.89520 0.06300 -0.04573 -0.09634 1.17435 0.81382 0.75350 0.41666 0.84915 0.87573 0.87454 0.08488 -0.06391 -0.07937 1.17445 0.81379 0.76917 0.37944 0.88093 0.83445 0.81303 -0.04576 0.10601 0.13183 1.17424 0.81412 0.72264 0.66019 0.89052 0.89796 0.89325 0.13276 0.15476 0.13920 1.17443 0.81393 0.74803 0.57161 0.90400 0.92484 0.75166 0.12474 0.05965 0.24363 1.17437 0.81401 0.73803 0.73614 0.70686 0.97097 0.92484 0.08400 0.25579 0.14011 1.17438 0.81418 0.73229 0.62717 0.81298 0.88492 0.91677 0.07499 0.14192 0.16516 1.17437 0.81383 0.74744 0.61038 0.91266 0.86636 0.83793 0.08358 0.24677 0.24015 1.17436 0.81400 0.74960 0.39997 0.89762 0.86026 0.83399 -0.20622 -0.02223 0.04658 1.17439 0.81395 0.75293 0.55373 0.83538 0.88094 0.89619 0.14714 0.16957 0.16425 1.17433 0.81405 0.74882 0.54794 0.89897 0.88568 0.84606 0.05093 0.19308 0.20419 1.17440 0.81400 0.75285 0.55679 0.84010 0.87169 0.89799 0.16500 0.18192 0.16883 1.17439 0.81404 0.75170 0.56348 0.93612 0.85966 0.81635 0.19740 0.12903 0.17605 1.17419 0.81415 0.72388 0.72002 0.93550 0.85529 0.91777 0.19795 0.09952 0.19522 1.17441 0.81413 0.75461 0.53470 0.84069 0.86205 0.90118 0.17408 0.04940 0.14569 1.17441 0.81415 0.75457 0.53596 0.84674 0.87772 0.88065 0.18622 0.14510 0.02088 1.17431 0.81432 0.73454 0.68186 0.93012 0.89345 0.84711 0.21516 0.18682 0.13760 1.17429 0.81434 0.73339 0.69179 0.93703 0.89795 0.84036 0.22050 0.18823 0.12479 1.17473 0.81392 0.81344 0.24395 0.76407 0.90550 0.73640 0.08321 0.10267 0.14943 0.51048 0.28311 0.51064 0.23386 0.51421 0.24554 0.51572 0.25132 0.51122 0.26291 0.51081 0.30969 0.51573 0.26639 0.51451 0.21452 0.51619 0.23473 0.51156 0.23700 0.51582 0.24557 0.51586 0.24573 0.50965 0.25001 0.50632 0.24861 0.51591 0.25402 0.51577 0.25424 0.51376 0.26016 0.50894 0.30392 0.51326 0.26563 0.51318 0.26583 0.50809 0.30436 0.51543 0.25520 0.47367 0.15156</matrix>
                     </module>
                  </module>
               </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="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.257223 -0.408065 -0.238109 -0.080347 0.197358 0.205195 0.246378 0.300637 0.142650 -0.479641 -0.316521 -0.545127 -0.344748 -0.533473 0.452074 -0.388479 -0.364043 -0.423580 -0.418213 -0.633485 -0.250932 -0.236387 -0.615289 -0.622672 0.212672 0.206403 0.255502 0.240252 0.232958 0.225871 0.179501 0.217877 0.270969 0.249076 0.251441 0.238617 0.238408 0.240344 0.245071 0.230072 0.229992 0.226082 0.187149 0.221109 0.220985 0.187555 0.229368 0.374767</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.99911801e-01 3.25338576e-01 2.88365393e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7623 0.8269 0.0733</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.1271</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-135.5516 -141.2953 -140.7703</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.8766 -1.2921 1.6291</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.6541 -2.0895 -1.5645 -3.8766 -1.2921 1.6291</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-121.2087 -30.1179 11.6875 22.6742 -4.7951 -6.1860 0.6806 -16.9307 34.0809 -12.3662</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8082.5656 -5213.1520 -1065.7398 -410.1751 -235.9537 -272.5597 106.0360 -135.9354 76.1796 -1833.0341 -1465.7443 -1062.9085 117.6622 -116.4169 -94.3353</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1092.9989303</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.307E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.036E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.7167226,-1.5535194,-1.1632032,-2.882188,-0.9606551,1.2111966</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H23N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2999118 0.3253386 0.0288365</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.54126203"
                        y3="-2.59204908"
                        z3="1.64495076">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000021229 0.000004748 0.000014188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000013558 0.000006597 -0.000012194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000016415 0.000018736 -0.000001974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000017083 -0.000021753 -0.000002600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000001497 0.000014219 0.000001232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000003328 0.000004672 -0.000004174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000003300 -0.000011372 0.000010690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000009780 -0.000004661 -0.000003562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000009882 -0.000002409 -0.000004447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000002794 -0.000004638 0.000013136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000004079 0.000003430 -0.000005899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000028255 -0.000003435 -0.000002849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000036060 -0.000009776 0.000003202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001932 -0.000000037 -0.000005966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000022510 -0.000018663 0.000029867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001500 -0.000000056 -0.000004741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000009330 -0.000004749 0.000000268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002055 0.000000120 -0.000001706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000007870 0.000008228 -0.000014590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000032595 0.000034118 -0.000038030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001207 0.000000361 0.000001470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001522 0.000000048 0.000002222</array>
                     </property>
                     <property dictRef="cc:force">
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                  <bond atomRefs2="a15 a20" order="S"/>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000060865</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-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">
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               <parameter dictRef="cc:frameworkgroup">
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               </parameter>
               <parameter dictRef="cc:method">
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               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
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               <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>
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            </parameterList>
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                  <atom elementType="H"
                        id="a34"
                        x3="2.14621"
                        y3="-0.58725"
                        z3="-2.32135"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.99764"
                        y3="-2.96838"
                        z3="1.55054"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.78242"
                        y3="-4.09043"
                        z3="1.20547"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.75449"
                        y3="-1.67311"
                        z3="0.29294"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.33605"
                        y3="0.02331"
                        z3="-1.32667"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.04602"
                        y3="0.62055"
                        z3="-2.41903"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.83631"
                        y3="-2.40746"
                        z3="-2.66125"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.15455"
                        y3="-4.17258"
                        z3="-0.89883"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.06372"
                        y3="3.69585"
                        z3="2.53366"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.46788"
                        y3="5.20654"
                        z3="1.75647"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.1678"
                        y3="4.66783"
                        z3="1.51815"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.97593"
                        y3="4.64285"
                        z3="-0.86076"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.23613"
                        y3="5.10396"
                        z3="-0.92077"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.81033"
                        y3="3.57968"
                        z3="-1.68755"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.70905"
                        y3="2.99654"
                        z3="0.32008"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a48" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
               </bondArray>
               <formula concise="C 21 H 23 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/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12,23H,5,11,13-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,22,21,10,18,16,11,19,17,13,14,20,12,15,8,7,5,6,9,25,4,2,3,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:48OOO1NC3C3C3C3C3CC3CCC3C3C3C3C3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s1s6;;s5s10;s1s8;s4s10;s6;s14;s7;s9;s8;s15s17;s15;s16;s18s21;s4;s4;s2s3s20;s10;s10;s11;s12;s12;s13;s13;s14;s16;s17;s18;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s2;/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-18437.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=000060865-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000060865</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000274 0.000056 0.100672 0.024917</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.927889e-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">2072.9361617979</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">296</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">692</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">296</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">90</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">90</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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="-0.541262"
                                 y3="-2.592049"
                                 z3="1.644951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.672735"
                                 y3="2.076732"
                                 z3="-0.061245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.67834"
                                 y3="2.870629"
                                 z3="-0.946823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.766493"
                                 y3="3.492409"
                                 z3="0.441772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.496191"
                                 y3="-0.215958"
                                 z3="-0.147908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.92981"
                                 y3="-0.653968"
                                 z3="0.049725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.52519"
                                 y3="-1.285528"
                                 z3="-0.359646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.708735"
                                 y3="-2.289714"
                                 z3="0.633325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.355179"
                                 y3="-1.762842"
                                 z3="0.851169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.156781"
                                 y3="1.750562"
                                 z3="-0.435194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.801617"
                                 y3="1.119981"
                                 z3="-0.208583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.87412"
                                 y3="-2.20522"
                                 z3="1.886463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.420825"
                                 y3="2.890468"
                                 z3="0.581925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.946521"
                                 y3="0.053069"
                                 z3="-0.654548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.314742"
                                 y3="-0.281381"
                                 z3="-0.580378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.300646"
                                 y3="-1.343852"
                                 z3="-1.544449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.725779"
                                 y3="-2.116267"
                                 z3="0.920151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.65195"
                                 y3="-3.322617"
                                 z3="0.433293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.699487"
                                 y3="-1.385812"
                                 z3="0.219053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.355453"
                                 y3="0.522205"
                                 z3="-1.362573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.245873"
                                 y3="-2.37591"
                                 z3="-1.738808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.424512"
                                 y3="-3.369667"
                                 z3="-0.749286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.126894"
                                 y3="4.311037"
                                 z3="1.618391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.946989"
                                 y3="4.243424"
                                 z3="-0.817082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.49223"
                                 y3="1.931459"
                                 z3="-0.805131">
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                           <atom elementType="H"
                                 id="a27"
                                 x3="2.971492"
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                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.019729"
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                           <atom elementType="H"
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                                 y3="-2.924079"
                                 z3="2.651803">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.886608"
                                 y3="-1.181751"
                                 z3="2.311044">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.607829"
                                 y3="3.660268"
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                           <atom elementType="H"
                                 id="a32"
                                 x3="2.347042"
                                 y3="2.469531"
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                           <atom elementType="H"
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                                 x3="-1.640709"
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                           <atom elementType="H"
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                                 id="a35"
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                                 y3="-2.968383"
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                                 id="a39"
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                                 z3="-2.419026">
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                           </atom>
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                                 id="a40"
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                                 y3="-2.407458"
                                 z3="-2.661248">
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                                 y3="3.695846"
                                 z3="2.533659">
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                                 id="a43"
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                                 y3="5.206544"
                                 z3="1.756466">
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                                 id="a44"
                                 x3="5.167801"
                                 y3="4.667825"
                                 z3="1.518148">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.975927"
                                 y3="4.642855"
                                 z3="-0.860763">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.236132"
                                 y3="5.10396"
                                 z3="-0.920767">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.81033"
                                 y3="3.579681"
                                 z3="-1.687554">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.709045"
                                 y3="2.99654"
                                 z3="0.320081">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a48" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 23 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">314.2295999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12,23H,5,11,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,22,21,10,18,16,11,19,17,13,14,20,12,15,8,7,5,6,9,25,4,2,3,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:48OOO1NC3C3C3C3C3CC3CCC3C3C3C3C3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s1s6;;s5s10;s1s8;s4s10;s6;s14;s7;s9;s8;s15s17;s15;s16;s18s21;s4;s4;s2s3s20;s10;s10;s11;s12;s12;s13;s13;s14;s16;s17;s18;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.126556 6.500115 7.323598 4.833007 8.115715 7.067720 7.046916 7.775939 2.665121 6.309675 5.453162 9.053063 3.621819 1.792798 0.000000 6.143332 10.830043 9.341700 6.666486 4.719737 5.756732 3.449254 3.923600 6.301120 5.006521 5.260012 5.431125 6.371011 6.597130 7.745173 2.176407 7.481455 3.437499 8.131917 8.796272 1.095674 2.179683 7.971068 6.902712 9.572663 5.006359 4.209359 6.304136 5.950815 5.909887 7.190530 6.647197 6.532281 2.507014 8.047145 4.346789 9.114175 9.582377 8.447399 0.000000 5.569520 11.676084 10.533907 7.791009 5.440800 6.255484 3.941992 3.445967 6.263101 6.268143 6.303156 4.731764 7.421930 7.425551 8.428115 3.443176 7.407836 2.180550 8.408425 9.730168 2.181573 1.095437 8.849231 8.418957 10.584650 6.660519 5.342752 7.364701 4.780982 5.470630 8.352465 7.324136 7.700761 4.348740 7.655277 2.513478 9.329445 10.385572 9.619479 2.514563 0.000000 7.844314 10.205565 8.528434 2.122668 5.934665 7.072915 6.295190 6.707022 7.873530 4.029221 4.979585 6.739063 2.675256 7.717347 8.941880 6.718478 9.081923 7.460794 9.562844 9.804848 7.469208 7.817147 1.104612 3.397195 9.352262 4.669803 4.096806 5.172000 7.211245 5.825335 3.196203 2.305922 7.427248 6.752247 9.759160 8.001996 10.564431 10.804876 9.987710 8.018048 8.585007 0.000000 8.769478 9.831109 7.989542 2.180790 6.470018 7.523183 7.099225 7.781384 8.523722 4.297229 5.260266 7.853582 2.800016 7.854112 9.032285 7.427393 9.627276 8.669667 9.858702 9.637221 8.352236 8.934879 1.120398 2.789317 8.980611 4.606949 4.726650 5.172724 8.486654 6.912370 2.731072 2.961610 7.358402 7.207180 10.424721 9.338482 10.820301 10.671502 9.742936 8.810503 9.771900 1.800348 0.000000 9.236625 11.257241 9.357361 2.122228 6.960677 8.225485 7.227526 7.820192 9.184095 4.625171 5.884926 8.112342 3.403144 8.753865 10.042509 7.330780 10.425455 8.447105 10.814942 10.778547 7.994734 8.531213 1.104913 2.669044 10.305412 4.897053 4.662055 6.112450 8.638024 7.292108 3.840435 3.577198 8.284612 7.175483 11.179763 9.082669 11.838934 11.831968 10.806306 8.324654 9.220694 1.787458 1.799092 0.000000 9.437257 10.982633 8.834281 2.117275 6.647124 7.985177 6.877822 7.808160 9.167692 4.061287 5.500986 8.442050 3.417712 8.308366 9.646860 6.592815 10.400657 8.397868 10.619493 10.213042 7.281972 8.162097 2.641432 1.104611 9.848896 3.771605 4.179525 5.790460 9.154589 7.791593 3.758965 4.207568 7.623249 6.123285 11.283751 9.238566 11.657760 11.309032 10.000131 7.365283 8.853697 3.640200 3.072756 2.386767 0.000000 8.948752 9.448323 7.266249 2.175981 6.033748 7.172912 6.638353 7.708084 8.448246 3.556130 4.722940 8.178249 2.796847 7.241703 8.487150 6.545104 9.542800 8.554645 9.566564 8.878054 7.524476 8.477455 2.805264 1.120977 8.354981 3.162286 4.140962 4.698893 9.018469 7.448156 2.592563 3.754891 6.461325 5.961496 10.494281 9.447941 10.547594 9.972969 8.681904 7.733750 9.321916 3.821092 2.689202 3.141634 1.800862 0.000000 8.254223 9.738186 7.558546 2.131565 5.268862 6.588691 5.536738 6.652291 7.853034 2.765557 4.158105 7.406754 2.748868 6.829746 8.179260 5.151777 9.053434 7.313108 9.202642 8.725468 5.982500 7.023008 3.400642 1.103155 8.510453 2.157318 3.011689 4.521609 8.240737 6.870820 3.097144 3.768319 6.094031 4.531481 9.985529 8.261769 10.240617 9.820099 8.426964 6.065854 7.799876 4.230406 3.824294 3.647370 1.781162 1.800303 0.000000 7.726163 0.996381 2.396802 9.489284 7.003150 6.019999 8.433996 9.114059 6.472242 7.999633 6.796299 8.535217 8.134777 4.875501 4.157918 9.298958 5.949853 10.480973 4.822192 3.284185 10.643909 11.184543 10.007957 9.802390 1.970060 8.144624 8.930982 5.817956 9.397500 8.057586 7.348844 8.174577 4.863126 9.029158 6.666788 11.095680 4.766294 3.419208 3.989196 11.366848 12.254488 10.044692 9.547950 11.069523 10.875356 9.273463 9.746238 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H23NO3</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="-0.826842"
                                 y3="-2.773588"
                                 z3="1.563042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.510454"
                                 y3="2.478083"
                                 z3="0.328389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.482631"
                                 y3="3.110799"
                                 z3="-0.609555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.037569"
                                 y3="2.895849"
                                 z3="0.458496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.377255"
                                 y3="-0.423251"
                                 z3="-0.158158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.07719"
                                 y3="-0.723625"
                                 z3="0.084242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.279615"
                                 y3="-1.579253"
                                 z3="-0.469698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.39856"
                                 y3="-2.648483"
                                 z3="0.463399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.582158"
                                 y3="-1.824587"
                                 z3="0.849579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.220276"
                                 y3="1.376374"
                                 z3="-0.426329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.817368"
                                 y3="0.875944"
                                 z3="-0.167729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.629911"
                                 y3="-2.546417"
                                 z3="1.756781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.643498"
                                 y3="2.427516"
                                 z3="0.631791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.043037"
                                 y3="0.119899"
                                 z3="-0.536411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.434395"
                                 y3="-0.076897"
                                 z3="-0.414834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.995033"
                                 y3="-1.652944"
                                 z3="-1.690861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.978071"
                                 y3="-2.039713"
                                 z3="0.965164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.219979"
                                 y3="-3.759947"
                                 z3="0.169335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.898617"
                                 y3="-1.177478"
                                 z3="0.346814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.417265"
                                 y3="0.869139"
                                 z3="-1.107395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.818775"
                                 y3="-2.764076"
                                 z3="-1.979318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.933788"
                                 y3="-3.822262"
                                 z3="-1.048924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.52969"
                                 y3="3.609514"
                                 z3="1.655564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.242993"
                                 y3="3.690693"
                                 z3="-0.769241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.383329"
                                 y3="2.253217"
                                 z3="-0.476029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.258648"
                                 y3="1.842012"
                                 z3="-1.433838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.955796"
                                 y3="0.553372"
                                 z3="-0.425867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.082609"
                                 y3="1.659036"
                                 z3="0.077096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.916865"
                                 y3="-3.335207"
                                 z3="2.469755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.766492"
                                 y3="-1.553678"
                                 z3="2.229782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.911918"
                                 y3="3.280028"
                                 z3="0.614045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.568633"
                                 y3="1.962391"
                                 z3="1.633249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.679569"
                                 y3="0.94728"
                                 z3="-1.155739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.888179"
                                 y3="-0.844156"
                                 z3="-2.421826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.310843"
                                 y3="-2.89213"
                                 z3="1.565199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.301655"
                                 y3="-4.577181"
                                 z3="0.896161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.973827"
                                 y3="-1.359332"
                                 z3="0.455781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.442156"
                                 y3="0.471546"
                                 z3="-1.050133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.1433"
                                 y3="0.991705"
                                 z3="-2.171085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.363993"
                                 y3="-2.806324"
                                 z3="-2.928768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.569416"
                                 y3="-4.686236"
                                 z3="-1.271432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.440759"
                                 y3="2.955981"
                                 z3="2.541653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.97381"
                                 y3="4.558846"
                                 z3="1.86783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.597043"
                                 y3="3.863238"
                                 z3="1.524353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.305235"
                                 y3="3.984977"
                                 z3="-0.841378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.621936"
                                 y3="4.623475"
                                 z3="-0.797469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.002015"
                                 y3="3.091747"
                                 z3="-1.663749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.43495"
                                 y3="3.37513"
                                 z3="0.755451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a48" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 23 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">314.2295999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12,23H,5,11,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,22,21,10,18,16,11,19,17,13,14,20,12,15,8,7,5,6,9,25,4,2,3,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:48OOO1NC3C3C3C3C3CC3CCC3C3C3C3C3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s1s6;;s5s10;s1s8;s4s10;s6;s14;s7;s9;s8;s15s17;s15;s16;s18s21;s4;s4;s2s3s20;s10;s10;s11;s12;s12;s13;s13;s14;s16;s17;s18;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2197582 0.1436802 0.0983460</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= 19306 NPrTT= 98497 LenC2= 16129 LenP2D= 49502.</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= 296 RedAO= T EigKep= 5.06D-04 NBF= 296</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296</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= 287 287 287 287 287 MxSgAt= 48 MxSgA2= 48.</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">-1092.58616963304</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.72622351586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.140053882822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.83186601650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105642500643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1091.95358338398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.878282632516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.91556671794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.961983333952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.98859951318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073032795241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.99800284436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009403331179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.99869536666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000692522302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.99875732971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061963055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.99877463526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017305543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.99887380958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099174327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.99888216287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008353283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.99887808778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004075085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.99888271448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004626699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.99888292173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000207247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.99888292376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.99888292397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.99888292408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.99888292402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000063</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">-1092.99888292</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.087535568477e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.692321555109e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.438850941910e+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=      285538 IEndB=      285538 NGot=   939524096 MDV=   939343111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939343111 LenY=   939255054</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=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 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=111111111111111111111111111111111111111111111111</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= 939523316 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= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 5.32D+02 9.36D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 1.68D+02 3.38D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 7.88D-01 5.69D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 3.18D-04 1.27D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">95 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 5.09D-08 1.99D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 6.66D-12 3.74D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 2.92D-15 3.49D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 685 with 147 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 251.60 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">296.687 -13.976 271.339 -18.974 -18.267 186.764</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">489.937 -12.183 502.419 -50.580 -83.114 360.689</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">PT7586.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Jun  4 12:42:20 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-18.81366 -18.78626 -18.76871 -13.98668 -10.04094 -9.96317 -9.95503 -9.92106 -9.92005 -9.91965 -9.91752 -9.91690 -9.91677 -9.91595 -9.91147 -9.91083 -9.91022 -9.90869 -9.90747 -9.90712 -9.90578 -9.90357 -9.90219 -9.89996 -9.89467 -1.01840 -0.96023 -0.93822 -0.83229 -0.79150 -0.78323 -0.74172 -0.72145 -0.70415 -0.69012 -0.67916 -0.65810 -0.64005 -0.63308 -0.61689 -0.59300 -0.56566 -0.55756 -0.54772 -0.53752 -0.52203 -0.51024 -0.49449 -0.46583 -0.45360 -0.44832 -0.43695 -0.43134 -0.42398 -0.42085 -0.41675 -0.41430 -0.40721 -0.39978 -0.39522 -0.38816 -0.38024 -0.37793 -0.37626 -0.36797 -0.36208 -0.35288 -0.34262 -0.34224 -0.33889 -0.33699 -0.33079 -0.32181 -0.32050 -0.31907 -0.31580 -0.31057 -0.30303 -0.29516 -0.29002 -0.28140 -0.27794 -0.26996 -0.25425 -0.23513 -0.22868 -0.22153 -0.20511 -0.18222 -0.15741</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="206">-0.06464 -0.05685 -0.04558 -0.03544 -0.02635 0.00350 0.03641 0.05818 0.07580 0.08557 0.09522 0.09596 0.09944 0.10417 0.10852 0.11287 0.11680 0.11782 0.12145 0.12738 0.13073 0.13414 0.14043 0.14288 0.14949 0.15118 0.15243 0.15810 0.16142 0.16619 0.16892 0.17502 0.17659 0.18208 0.18648 0.19103 0.19202 0.19603 0.20453 0.21067 0.21354 0.21790 0.22953 0.23046 0.23632 0.24110 0.24135 0.24817 0.25524 0.25634 0.26358 0.26517 0.27116 0.27455 0.27876 0.29305 0.29848 0.30008 0.30711 0.30944 0.31774 0.32629 0.33127 0.33275 0.34008 0.34412 0.34674 0.35199 0.35345 0.35731 0.36178 0.36473 0.36826 0.37182 0.37904 0.38040 0.38380 0.38713 0.39371 0.40198 0.40366 0.40718 0.40775 0.41620 0.42111 0.43193 0.43359 0.43906 0.44862 0.44997 0.45760 0.46567 0.46721 0.47171 0.48504 0.48822 0.49228 0.51313 0.52226 0.53316 0.54209 0.54477 0.55721 0.56005 0.57569 0.58349 0.59153 0.59897 0.61548 0.62046 0.62498 0.62781 0.63453 0.64533 0.65845 0.66900 0.67210 0.68477 0.69338 0.70667 0.74495 0.75097 0.76017 0.78248 0.79044 0.80545 0.80640 0.81510 0.82662 0.83973 0.84344 0.86332 0.87662 0.89592 0.90183 0.91842 0.92441 0.93856 0.94140 0.95187 0.95580 0.96104 0.97273 0.98306 0.99651 1.00286 1.00705 1.02010 1.03178 1.04379 1.06171 1.07181 1.08887 1.09049 1.09892 1.11966 1.12572 1.13460 1.14297 1.14573 1.15694 1.18293 1.18637 1.21022 1.21556 1.22896 1.25314 1.26297 1.28955 1.30551 1.31116 1.32873 1.35609 1.36994 1.44048 1.47367 1.49549 1.52237 1.58411 1.66286 1.81955 22.28897 22.39991 22.44421 22.51067 22.52680 22.56547 22.57753 22.58935 22.59493 22.59753 22.60918 22.62129 22.64589 22.67352 22.67534 22.69622 22.70726 22.71995 22.76595 22.79354 22.80547 31.53756 41.44343 41.51651 41.57515</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="48">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">-0.257237 -0.408094 -0.238114 -0.080396 0.197689 0.204884 0.246219 0.300800 0.142736 -0.479562 -0.316703 -0.545101 -0.344687 -0.533409 0.452117 -0.388421 -0.363953 -0.423628 -0.418245 -0.633419 -0.250946 -0.236400 -0.615323 -0.622592 0.212713 0.206365 0.255466 0.240291 0.232952 0.225825 0.179485 0.217871 0.271018 0.248999 0.251389 0.238616 0.238411 0.240319 0.245033 0.230056 0.229982 0.226081 0.187161 0.221117 0.220968 0.187534 0.229366 0.374764</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">-0.257237 -0.033330 -0.238114 -0.080396 0.197689 0.204884 0.246219 0.300800 0.142736 -0.017731 -0.076412 -0.086324 0.052670 -0.262391 0.452117 -0.139422 -0.112564 -0.185011 -0.179834 -0.148066 -0.020890 -0.006418 0.019037 0.015276 0.212713</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">3.33023012e-01 2.91195762e-01 3.09613321e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.96687480e+02 -1.39755453e+01 2.71339295e+02 -1.89743794e+01 -1.82667519e+01 1.86763507e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-3.7497 -0.0007 -0.0006 -0.0002 2.8937 7.7332 14.3641 17.9296 29.0703</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="138">13.4073 17.8759 29.0430 36.6634 38.4191 46.7855 65.8186 90.0407 97.4814 116.8270 135.7346 145.6920 165.9882 195.3994 214.8287 218.9474 233.4627 243.5029 274.8200 312.0929 328.7687 344.3906 352.5429 354.3641 384.4740 395.0531 417.7851 434.9601 441.5049 460.0421 477.1348 481.0699 527.1371 537.3859 542.2986 596.0091 607.5606 622.1146 640.8199 659.1854 688.2241 689.6379 722.0297 754.6868 759.9860 769.9888 779.3804 813.7175 815.0980 829.4449 837.6441 856.1648 871.2819 888.8261 915.6158 928.1541 942.9514 953.1576 955.6510 968.8967 980.5340 990.3302 1014.7206 1020.2483 1033.2120 1038.5570 1056.3135 1063.7531 1088.5509 1093.6315 1114.3032 1117.9301 1135.6446 1150.7052 1160.1850 1173.7825 1178.2860 1192.0122 1206.4599 1223.9015 1226.2837 1231.3416 1252.1686 1260.1135 1268.9701 1275.8184 1285.3209 1296.6135 1304.9955 1323.8363 1346.2382 1360.9181 1366.4110 1375.8031 1382.6516 1411.7544 1419.4997 1441.9827 1443.8507 1452.1247 1453.7012 1461.7827 1462.3530 1466.6471 1475.0674 1479.8114 1480.3550 1482.6031 1486.4963 1573.3296 1583.8120 1611.1264 1613.9974 1633.4385 1660.4944 2820.7730 2844.1912 2860.3575 2957.4130 2988.4645 3018.1437 3018.1944 3019.1361 3029.1899 3057.8392 3076.9998 3080.5859 3085.1804 3093.3918 3101.7648 3121.2973 3130.9784 3134.0464 3141.9158 3146.2317 3163.3304 3166.4189 3505.2613</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="138">6.2087 4.3780 8.8110 3.4825 3.5292 4.3647 6.3495 3.0324 3.5649 2.7234 4.1172 3.7892 5.6071 3.1236 3.5640 1.3408 1.8866 1.7203 2.4558 4.7477 2.5835 5.2574 5.0289 2.5727 3.2755 2.4899 3.0019 3.3756 3.1845 3.4899 3.3477 3.5404 3.8211 4.0117 3.7690 3.9087 2.6558 3.9576 4.1114 2.5278 3.7708 3.9651 4.1199 3.1377 3.7857 1.5309 1.4250 2.3839 3.2888 2.6467 3.7559 2.6957 1.4343 1.5450 1.6667 1.9970 4.9049 1.5733 1.3669 2.9919 2.0097 1.3287 2.4058 2.2060 1.6896 2.2031 1.9706 2.4690 2.5803 1.3073 2.0622 1.8253 1.5157 1.6169 1.6667 1.0606 1.2521 2.4270 1.6875 1.6832 1.8099 1.6933 1.8744 2.1361 1.4263 1.5609 1.4034 1.4590 1.4788 2.1954 1.6994 1.7269 1.3830 3.7061 4.8097 2.8782 1.1409 1.1721 2.3900 1.0911 1.1131 1.1667 1.0516 1.0645 1.0664 2.4330 1.0965 2.7754 1.0590 7.0569 6.7640 6.6062 6.5878 8.0765 8.4961 1.0700 1.0574 1.0575 1.0664 1.0658 1.0725 1.0635 1.0841 1.0720 1.0933 1.1010 1.0893 1.1002 1.0991 1.1000 1.0868 1.0885 1.0892 1.0910 1.0941 1.1007 1.0956 1.0638</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="138">0.0007 0.0008 0.0044 0.0028 0.0031 0.0056 0.0162 0.0145 0.0200 0.0219 0.0447 0.0474 0.0910 0.0703 0.0969 0.0379 0.0606 0.0601 0.1093 0.2725 0.1645 0.3674 0.3683 0.1903 0.2853 0.2290 0.3087 0.3763 0.3657 0.4352 0.4490 0.4827 0.6256 0.6826 0.6531 0.8181 0.5776 0.9025 0.9947 0.6471 1.0523 1.1111 1.2655 1.0529 1.2883 0.5348 0.5100 0.9300 1.2874 1.0728 1.5527 1.1642 0.6415 0.7191 0.8233 1.0136 2.5695 0.8421 0.7355 1.6548 1.1385 0.7678 1.4595 1.3529 1.0627 1.4000 1.2955 1.6461 1.8014 0.9212 1.5087 1.3441 1.1517 1.2614 1.3218 0.8610 1.0242 2.0318 1.4471 1.4855 1.6036 1.5127 1.7315 1.9984 1.3532 1.4969 1.3661 1.4452 1.4838 2.2669 1.8146 1.8844 1.5214 4.1331 5.4174 3.3798 1.3544 1.4359 2.9356 1.3556 1.3859 1.4689 1.3250 1.3491 1.3671 3.1390 1.4158 3.5944 1.3787 10.2921 9.9968 10.1032 10.1111 12.6963 13.8020 5.0161 5.0397 5.0978 5.4952 5.6080 5.7562 5.7080 5.8222 5.7957 6.0229 6.1419 6.0907 6.1698 6.1965 6.2354 6.2382 6.2870 6.3034 6.3455 6.3809 6.4892 6.4720 7.7012</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="138">0.9889 0.0129 2.6218 0.7532 0.5585 0.0623 0.7421 0.6177 0.1448 1.7807 0.1610 0.3986 3.7003 0.6165 0.5322 2.0683 0.6557 0.4757 2.9477 0.5894 1.9745 1.3244 1.1709 9.0557 1.7374 3.7229 1.1409 1.8517 3.7574 4.6200 5.3655 1.0771 30.6460 39.2096 3.1168 10.0363 44.3023 40.2048 6.8292 97.5910 3.0308 15.3413 2.7108 35.0003 4.8438 49.6357 2.3252 17.8083 44.4903 12.0811 4.2337 7.0985 17.1671 5.5544 2.5511 28.7421 45.2929 1.6248 4.7470 28.1832 1.3559 0.1833 1.7352 28.6299 28.4414 8.2275 278.1523 44.2850 4.6662 8.1468 17.0998 15.5081 8.6856 13.2434 8.1610 0.5033 33.8970 39.3479 40.8485 67.6149 10.6219 0.8654 5.3014 9.4480 6.2280 5.2879 0.3144 1.7833 13.1544 71.9118 7.5940 9.2112 21.1145 44.1838 3.6024 8.2226 3.9053 3.6500 2.8061 5.3707 19.1583 8.4656 17.0302 5.0755 10.8762 93.5858 25.5435 21.8993 23.5334 1.8750 1.2970 2.0167 6.3063 7.2225 179.5630 66.6807 70.6890 240.2293 15.4925 43.9672 45.4429 4.9047 37.7374 36.8034 11.9294 32.1748 23.2636 60.0586 18.1609 5.2569 5.4657 5.6581 11.8314 2.2253 25.1140 30.0525 9.0755 21.2488</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="48">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</array>
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.576E-5</scalar>
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                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.4139782</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C21H23N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2998118 0.325456 0.0291403</array>
                  <array dataType="xsd:double"
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                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">314.2295999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12,23H,5,11,13-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,22,21,10,18,16,11,19,17,13,14,20,12,15,8,7,5,6,9,25,4,2,3,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:48OOO1NC3C3C3C3C3CC3CCC3C3C3C3C3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s1s6;;s5s10;s1s8;s4s10;s6;s14;s7;s9;s8;s15s17;s15;s16;s18s21;s4;s4;s2s3s20;s10;s10;s11;s12;s12;s13;s13;s14;s16;s17;s18;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
