<?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">000023287</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Apr-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="-0.9043"
                        y3="0.3585"
                        z3="2.0080"/>
                  <atom elementType="N"
                        id="a2"
                        x3="5.3620"
                        y3="0.3716"
                        z3="-0.9040"/>
                  <atom elementType="C" id="a3" x3="0.3248" y3="0.8231" z3="0.0507"/>
                  <atom elementType="C" id="a4" x3="1.5139" y3="0.8202" z3="0.9268"/>
                  <atom elementType="C" id="a5" x3="0.7336" y3="2.0826" z3="0.7048"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.9430"
                        y3="0.1349"
                        z3="0.5721"/>
                  <atom elementType="C" id="a7" x3="2.8457" y3="0.6649" z3="0.2932"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.9052"
                        y3="-1.3193"
                        z3="0.2429"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.2345"
                        y3="0.8440"
                        z3="0.0824"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.1221"
                        y3="-0.4449"
                        z3="-0.5038"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.8352"
                        y3="1.6272"
                        z3="0.4878"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.5554"
                        y3="-1.7938"
                        z3="-0.8961"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.4296"
                        y3="0.3940"
                        z3="0.5654"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.2197"
                        y3="-2.2049"
                        z3="1.0746"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.0979"
                        y3="1.8750"
                        z3="-0.8021"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.3814"
                        y3="-0.5435"
                        z3="-1.0731"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.0627"
                        y3="1.4357"
                        z3="-0.1259"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.5203"
                        y3="-3.1539"
                        z3="-1.2037"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.5898"
                        y3="1.0311"
                        z3="0.1254"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.1846"
                        y3="-3.5650"
                        z3="0.7670"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.2581"
                        y3="2.5120"
                        z3="-1.2421"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.8348"
                        y3="-4.0395"
                        z3="-0.3722"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.5041"
                        y3="2.0901"
                        z3="-0.7783"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.4705"
                        y3="0.7200"
                        z3="-1.0192"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.4441"
                        y3="0.4003"
                        z3="1.9255"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.1734"
                        y3="2.4868"
                        z3="1.5391"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.1484"
                        y3="2.8589"
                        z3="0.0701"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.3273"
                        y3="-0.3912"
                        z3="2.4592"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.3827"
                        y3="-1.2190"
                        z3="-0.6788"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.6629"
                        y3="2.5033"
                        z3="1.1040"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.0742"
                        y3="-1.1358"
                        z3="-1.5867"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.5066"
                        y3="-0.4251"
                        z3="1.2726"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.3069"
                        y3="-1.8650"
                        z3="1.9617"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.1636"
                        y3="2.2359"
                        z3="-1.2101"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.6428"
                        y3="-1.3898"
                        z3="-1.6999"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.8639"
                        y3="2.1569"
                        z3="-0.0021"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.0203"
                        y3="-3.5228"
                        z3="-2.0945"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.5600"
                        y3="0.7032"
                        z3="0.4873"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.3521"
                        y3="-4.2543"
                        z3="1.4124"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.1927"
                        y3="3.3342"
                        z3="-1.9489"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.8052"
                        y3="-5.0981"
                        z3="-0.6130"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.4076"
                        y3="2.5857"
                        z3="-1.1215"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
               </bondArray>
               <formula concise="C 21 H 19 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.2307999999998</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/C21H19NO/c23-21(17-7-3-1-4-8-17,18-9-5-2-6-10-18)20-15-19(20)16-11-13-22-14-12-16/h1-14,19-20,23H,15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,18,20,19,21,12,14,13,15,10,11,16,17,5,7,8,9,4,3,6,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,22.2/rA:42ON2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s1s3;s4;s6;s6;s7;s7;s8;s9;s8;s9;s2s10;s2s11;s12;s13;s14;s15;s18s20;s19s21;s3;s4;s5;s5;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/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-22918.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=000023287.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">000023287</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">6 28 16 17 4 5 6 24 5 7 25 26 27 8 9 10 11 12 14 13 15 16 29 17 30 18 31 19 32 20 33 21 34 35 36 22 37 23 38 22 39 23 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.4537 0.9719 1.3519 1.3518 1.477 1.4769 1.5339 1.0847 1.5006 1.483 1.0856 1.0832 1.0851 1.4915 1.5526 1.394 1.3939 1.3947 1.395 1.3653 1.3653 1.3855 1.0847 1.3857 1.0849 1.3949 1.0858 1.3948 1.0849 1.3949 1.0862 1.3948 1.0815 1.0851 1.0851 1.3948 1.0861 1.3948 1.0862 1.3949 1.0862 1.3949 1.0862 1.086 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">6 16 4 4 5 5 6 3 3 5 5 7 3 3 4 4 26 1 1 1 3 3 8 4 4 10 6 6 12 6 6 13 7 7 16 7 7 17 8 8 18 9 9 19 8 8 20 9 9 21 2 2 10 2 2 11 12 12 22 13 13 23 14 14 22 15 15 23 18 18 20 19 19 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">28 17 6 24 6 24 24 7 25 7 25 25 26 27 26 27 27 3 8 9 8 9 9 10 11 11 12 14 14 13 15 15 16 29 29 17 30 30 18 31 31 19 32 32 20 33 33 21 34 34 10 35 35 11 36 36 22 37 37 23 38 38 22 39 39 23 40 40 20 41 41 21 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">109.1672 116.3752 117.5752 118.4733 117.4418 118.7325 113.8075 118.0202 119.6476 119.4635 115.3436 114.2218 121.0777 117.1832 117.9636 119.3137 112.4111 104.1665 111.5497 105.2739 109.9669 112.0492 113.3761 120.378 120.3685 119.2535 120.0098 119.9898 120.0004 117.7759 117.7752 124.4489 118.1506 121.6843 120.1647 118.1386 121.605 120.2557 120.0056 122.4099 117.5576 117.7717 122.7915 119.4359 119.994 121.7705 118.231 117.7769 125.6509 116.5634 124.0359 115.1797 120.7844 124.0462 115.1755 120.7783 119.9989 120.0308 119.9687 120.0042 119.9986 119.9972 120.0038 120.0131 119.9828 120.0008 120.0585 119.9403 119.9973 120.0057 119.9969 119.9976 120.0032 119.9991</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="110">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">28 28 28 17 17 16 16 6 6 24 24 6 6 24 24 4 4 4 5 5 5 24 24 24 7 7 25 25 3 3 5 5 25 25 1 1 3 3 9 9 1 1 3 3 8 8 4 4 11 11 4 4 10 10 6 6 14 14 6 6 12 12 6 6 15 15 6 6 13 13 7 7 29 29 7 7 30 30 8 8 31 31 9 9 32 32 8 8 33 33 9 9 34 34 12 12 37 37 13 13 38 38 14 14 39 39 15 15 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">6 6 6 16 16 17 17 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="110">3 8 9 10 35 11 36 7 25 7 25 26 27 26 27 1 8 9 1 8 9 1 8 9 26 27 26 27 10 11 10 11 10 11 12 14 12 14 12 14 13 15 13 15 13 15 16 29 16 29 17 30 17 30 18 31 18 31 20 33 20 33 19 32 19 32 21 34 21 34 2 35 2 35 2 36 2 36 22 37 22 37 23 38 23 38 22 39 22 39 23 40 23 40 20 41 20 41 21 42 21 42 18 41 18 41 19 42 19 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="110">-148.7892 -30.2122 93.158 0.0101 -179.9308 -0.0154 179.9064 142.7706 -4.1221 -0.4836 -147.3764 1.723 -142.3668 145.1781 1.0883 33.0583 -86.5959 146.3475 -36.8271 -156.4814 76.462 177.9719 58.3176 -68.739 -141.5165 0.9621 0.5721 143.0507 -56.9353 123.0561 -125.8137 54.1777 91.6972 -88.3114 148.6294 -31.3533 -96.3185 83.6988 29.9925 -149.9902 -62.1906 117.8199 -174.7925 5.218 60.0071 -119.9824 -179.9996 -0.228 0.0089 179.7805 179.9948 0.2863 -0.0137 -179.7221 -179.9824 1.9528 0.0003 -178.0645 179.9824 -0.7989 -0.0003 179.2184 -179.9997 0.3549 -0.011 -179.6564 179.9967 1.1158 0.008 -178.8729 -0.0073 179.9304 -179.7825 0.1552 0.0176 -179.9001 179.7301 -0.1875 -0.0054 -179.5488 178.1518 -1.3916 0.005 -179.9323 179.6627 -0.2746 0.0054 179.7769 -179.2407 0.5309 0.001 -179.7607 178.9843 -0.7774 0.0104 -179.8391 179.5541 -0.2954 0.0033 179.9532 179.9406 -0.1095 -0.0104 179.8391 -179.7821 0.0675 -0.0064 -179.9563 179.7556 -0.1943</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">239</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 15576 NPrTT= 79941 LenC2= 13806 LenP2D= 44221.</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= 268 RedAO= T EigKep= 7.43D-04 NBF= 268</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268</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 46 out of a maximum of 239</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="120">0.00155 0.00178 0.00283 0.00599 0.00651 0.01600 0.01676 0.01858 0.01960 0.01999 0.02072 0.02104 0.02152 0.02154 0.02156 0.02157 0.02159 0.02160 0.02169 0.02172 0.02175 0.02181 0.02218 0.02221 0.02257 0.02263 0.02312 0.02354 0.02402 0.02443 0.02494 0.02527 0.02599 0.02748 0.03293 0.03800 0.04522 0.05930 0.08649 0.08804 0.09098 0.10009 0.10339 0.13044 0.15216 0.15395 0.15695 0.15886 0.15945 0.15964 0.15993 0.16001 0.16002 0.16008 0.16020 0.16034 0.16085 0.16155 0.16774 0.16869 0.18001 0.18445 0.19620 0.21649 0.21917 0.21990 0.22028 0.22078 0.22322 0.22590 0.23070 0.23601 0.24352 0.24554 0.25034 0.27419 0.28407 0.29859 0.30751 0.32149 0.34645 0.35237 0.35255 0.35259 0.35265 0.35268 0.35272 0.35291 0.35296 0.35347 0.35378 0.35395 0.35447 0.35525 0.35595 0.35702 0.35724 0.35904 0.36101 0.37176 0.38448 0.39653 0.42288 0.42480 0.42577 0.43116 0.43870 0.45041 0.45302 0.46168 0.46495 0.46537 0.46658 0.47488 0.50369 0.50650 0.51063 0.53032 0.53331 0.60032</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.12360015D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00043407 0.00000010</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000006 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="229">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="229">2.81965 1.87219 2.58423 2.58549 2.91678 2.87885 2.90462 2.07218 2.92290 2.81721 2.06839 2.06479 2.06944 2.92050 2.91642 2.68320 2.68675 2.68077 2.67383 2.68589 2.67816 2.66755 2.07063 2.66568 2.07143 2.66730 2.07285 2.66753 2.07247 2.67187 2.06816 2.66925 2.06687 2.07167 2.07194 2.67384 2.07097 2.67253 2.07060 2.67037 2.07132 2.67103 2.07091 2.07070 2.07052 1.88524 2.02767 2.08655 2.00849 2.12929 2.04790 1.96808 2.10751 1.99696 2.12216 1.99567 2.01004 2.04342 2.07051 2.02297 2.05539 2.02056 1.84008 1.91942 1.88193 1.88524 1.97011 1.96302 2.10205 2.14692 2.03422 2.09996 2.10531 2.07629 2.07928 2.13156 2.06934 2.09217 2.09981 2.09120 2.08957 2.11444 2.07917 2.10475 2.08992 2.08843 2.10939 2.08576 2.08779 2.10320 2.07234 2.10765 2.10591 2.08685 2.09042 2.16016 2.01837 2.10465 2.16258 2.01693 2.10368 2.09761 2.09073 2.09484 2.09585 2.09116 2.09614 2.09946 2.08982 2.09390 2.10060 2.08991 2.09267 2.08503 2.09822 2.09993 2.08524 2.09898 2.09896 2.75373 -1.50118 0.64494 -0.00026 3.14139 -0.00002 3.14078 2.39030 -0.13071 -0.03823 -2.55924 0.04346 -2.51624 2.60532 0.04562 0.68262 -1.36887 2.73273 -0.57109 -2.62259 1.47901 3.12642 1.07493 -1.10666 -2.49305 0.00829 0.05005 2.55139 -2.46553 0.67626 2.58971 -0.55168 0.05114 -3.09025 2.95208 -0.25135 -1.33141 1.74835 0.85439 -2.34904 -1.37985 1.67721 2.87803 -0.34809 0.73936 -2.48676 -3.14154 0.00317 -0.00014 -3.13861 3.14128 0.00344 -0.00012 -3.13795 3.08457 -0.07146 0.00379 3.13095 -3.08835 0.05492 -0.00776 3.13550 3.05500 -0.11062 -0.00510 3.11247 -3.06098 0.07667 -0.00345 3.13420 0.00035 -3.14131 3.13884 -0.00282 0.00021 -3.14055 3.13812 -0.00264 0.00090 3.14030 -3.12627 0.01312 0.00728 3.13997 -3.11027 0.02243 0.00708 -3.13804 -3.13622 0.00184 0.00987 -3.13577 -3.12777 0.00977 -0.00167 3.14051 -3.14106 0.00112 -0.00085 3.13612 -3.13351 0.00346 -0.00229 3.13871 -3.14034 0.00066 -0.00765 3.13856 3.13799 0.00102</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">0.000050 0.000008 0.002344 0.000434</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">-4.329047e-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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">6 28 16 17 4 5 6 24 5 7 25 26 27 8 9 10 11 12 14 13 15 16 29 17 30 18 31 19 32 20 33 21 34 35 36 22 37 23 38 22 39 23 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.4921 0.9907 1.3675 1.3682 1.5435 1.5234 1.5371 1.0966 1.5467 1.4908 1.0945 1.0926 1.0951 1.5455 1.5433 1.4199 1.4218 1.4186 1.4149 1.4213 1.4172 1.4116 1.0957 1.4106 1.0962 1.4115 1.0969 1.4116 1.0967 1.4139 1.0944 1.4125 1.0937 1.0963 1.0964 1.4149 1.0959 1.4142 1.0957 1.4131 1.0961 1.4134 1.0959 1.0958 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">6 16 4 4 5 5 6 3 3 5 5 7 3 3 4 4 26 1 1 1 3 3 8 4 4 10 6 6 12 6 6 13 7 7 16 7 7 17 8 8 18 9 9 19 8 8 20 9 9 21 2 2 10 2 2 11 12 12 22 13 13 23 14 14 22 15 15 23 18 18 20 19 19 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">28 17 6 24 6 24 24 7 25 7 25 25 26 27 26 27 27 3 8 9 8 9 9 10 11 11 12 14 14 13 15 15 16 29 29 17 30 30 18 31 31 19 32 32 20 33 33 21 34 34 10 35 35 11 36 36 22 37 37 23 38 38 22 39 39 23 40 40 20 41 41 21 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">108.0162 116.1769 119.5502 115.078 121.9995 117.3363 112.7627 120.7512 114.4175 121.5906 114.3436 115.1667 117.0794 118.6313 115.9079 117.765 115.7698 105.4286 109.9744 107.8267 108.0161 112.8789 112.4728 120.4383 123.0094 116.5522 120.3188 120.6256 118.9627 119.134 122.1292 118.5644 119.8726 120.3105 119.8167 119.7233 121.1484 119.1279 120.5934 119.7435 119.6579 120.8589 119.5054 119.6215 120.5044 118.7362 120.7594 120.6599 119.5675 119.7723 123.7683 115.644 120.5877 123.9067 115.5613 120.532 120.1844 119.7901 120.0254 120.0832 119.8148 120.1 120.2902 119.7378 119.9716 120.3553 119.7432 119.9011 119.4635 120.2192 120.3174 119.4753 120.2625 120.2617</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="109">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">28 28 28 17 17 16 16 6 6 24 24 6 6 24 24 4 4 4 5 5 5 24 24 24 7 7 25 25 3 3 5 5 25 25 1 1 3 3 9 9 1 1 3 3 8 8 4 4 11 11 4 4 10 10 6 6 14 14 6 6 12 12 6 6 15 15 6 6 13 13 7 7 29 29 7 7 30 30 8 8 31 31 9 9 32 32 8 8 33 33 9 9 34 34 12 12 37 37 13 13 38 38 14 14 39 39 15 15 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">6 6 6 16 16 17 17 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="109">3 8 9 10 35 11 36 7 25 7 25 26 27 26 27 1 8 9 1 8 9 1 8 9 26 27 26 27 10 11 10 11 10 11 12 14 12 14 12 14 13 15 13 15 13 15 16 29 16 29 17 30 17 30 18 31 18 31 20 33 20 33 19 32 19 32 21 34 21 34 2 35 2 35 2 36 2 36 22 37 22 37 23 38 23 38 22 39 22 39 23 40 23 40 20 41 20 41 21 42 21 42 18 41 18 41 19 42 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="109">157.7769 -86.0111 36.9524 -0.0149 179.9886 -0.0011 179.9532 136.9541 -7.4892 -2.1906 -146.6339 2.4898 -144.1702 149.2736 2.6136 39.1115 -78.4306 156.5736 -32.7212 -150.2633 84.741 179.1309 61.5888 -63.407 -142.8414 0.4749 2.8676 146.184 -141.2646 38.747 148.3792 -31.6092 2.9302 -177.0582 169.1417 -14.4012 -76.2842 100.1729 48.9528 -134.5901 -79.0598 96.0972 164.8989 -19.9441 42.3624 -142.4806 180.003 0.1815 -0.0078 -179.8293 179.9819 0.1973 -0.0069 -179.7915 176.7327 -4.0941 0.2171 179.3903 -176.9492 3.1466 -0.4447 179.6512 175.0384 -6.3379 -0.2923 178.3314 -175.3811 4.3931 -0.1976 179.5766 0.0198 -179.9839 179.8422 -0.1615 0.012 -179.9402 179.801 -0.1513 0.0518 179.9257 -179.1221 0.7517 0.4171 179.9071 -178.2051 1.2849 0.4056 -179.7966 -179.6922 0.1056 0.5654 -179.6666 -179.2083 0.5597 -0.0959 179.9379 -179.9695 0.0644 -0.0486 179.6867 -179.5372 0.1981 -0.1311 179.835 -179.9284 0.0377 -0.4386 179.8261 179.7938</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.9043"
                                 y3="0.3585"
                                 z3="2.0080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="5.3620"
                                 y3="0.3716"
                                 z3="-0.9040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="0.3248" y3="0.8231" z3="0.0507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="1.5139" y3="0.8202" z3="0.9268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="0.7336" y3="2.0826" z3="0.7048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.9430"
                                 y3="0.1349"
                                 z3="0.5721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="2.8457" y3="0.6649" z3="0.2932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.9052"
                                 y3="-1.3193"
                                 z3="0.2429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.2345"
                                 y3="0.8440"
                                 z3="0.0824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.1221"
                                 y3="-0.4449"
                                 z3="-0.5038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.8352"
                                 y3="1.6272"
                                 z3="0.4878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.5554"
                                 y3="-1.7938"
                                 z3="-0.8961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.4296"
                                 y3="0.3940"
                                 z3="0.5654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.2197"
                                 y3="-2.2049"
                                 z3="1.0746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.0979"
                                 y3="1.8750"
                                 z3="-0.8021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.3814"
                                 y3="-0.5435"
                                 z3="-1.0731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.0627"
                                 y3="1.4357"
                                 z3="-0.1259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.5203"
                                 y3="-3.1539"
                                 z3="-1.2037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.5898"
                                 y3="1.0311"
                                 z3="0.1254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.1846"
                                 y3="-3.5650"
                                 z3="0.7670">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.2581"
                                 y3="2.5120"
                                 z3="-1.2421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.8348"
                                 y3="-4.0395"
                                 z3="-0.3722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.5041"
                                 y3="2.0901"
                                 z3="-0.7783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.4705"
                                 y3="0.7200"
                                 z3="-1.0192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.4441"
                                 y3="0.4003"
                                 z3="1.9255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.1734"
                                 y3="2.4868"
                                 z3="1.5391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.1484"
                                 y3="2.8589"
                                 z3="0.0701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.3273"
                                 y3="-0.3912"
                                 z3="2.4592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.3827"
                                 y3="-1.2190"
                                 z3="-0.6788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.6629"
                                 y3="2.5033"
                                 z3="1.1040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.0742"
                                 y3="-1.1358"
                                 z3="-1.5867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.5066"
                                 y3="-0.4251"
                                 z3="1.2726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.3069"
                                 y3="-1.8650"
                                 z3="1.9617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.1636"
                                 y3="2.2359"
                                 z3="-1.2101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.6428"
                                 y3="-1.3898"
                                 z3="-1.6999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.8639"
                                 y3="2.1569"
                                 z3="-0.0021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.0203"
                                 y3="-3.5228"
                                 z3="-2.0945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.5600"
                                 y3="0.7032"
                                 z3="0.4873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.3521"
                                 y3="-4.2543"
                                 z3="1.4124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.1927"
                                 y3="3.3342"
                                 z3="-1.9489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.8052"
                                 y3="-5.0981"
                                 z3="-0.6130">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.4076"
                                 y3="2.5857"
                                 z3="-1.1215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 19 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.2307999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H19NO/c23-21(17-7-3-1-4-8-17,18-9-5-2-6-10-18)20-15-19(20)16-11-13-22-14-12-16/h1-14,19-20,23H,15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,18,20,19,21,12,14,13,15,10,11,16,17,5,7,8,9,4,3,6,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,22.2/rA:42ON2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s1s3;s4;s6;s6;s7;s7;s8;s9;s8;s9;s2s10;s2s11;s12;s13;s14;s15;s18s20;s19s21;s3;s4;s5;s5;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 6.909879 0.000000 2.357448 5.146716 0.000000 2.688838 4.284967 1.476996 0.000000 2.711746 5.190168 1.476924 1.500602 0.000000 1.453721 6.479809 1.533882 2.575229 2.573350 0.000000 4.134842 2.801978 2.537473 1.482990 2.576869 3.835744 0.000000 2.435281 6.591837 2.477846 3.301094 3.804200 1.491475 4.243681 0.000000 2.390205 7.674826 2.559582 3.842406 3.275840 1.552611 5.087725 2.544143 0.000000 4.813158 2.417433 3.120926 2.496678 3.681563 4.244852 1.394009 4.188231 5.540583 0.000000 5.136484 2.417593 3.627746 2.496478 3.142356 5.006522 1.393916 5.586880 6.133434 2.405282 0.000000 3.672890 7.248410 3.358534 4.424541 4.777958 2.500106 5.179703 1.394715 2.894240 4.883896 6.532763 0.000000 2.908521 8.913578 3.813733 4.974982 4.494779 2.500071 6.287040 3.067898 1.365303 6.691167 7.369133 3.230337 0.000000 2.812638 6.458218 3.242474 3.489763 4.407742 2.500067 4.271184 1.394963 3.786776 4.093479 5.609950 2.415938 4.161373 0.000000 3.408976 7.610565 2.775471 4.140869 3.214224 2.500034 5.206074 3.566246 1.365270 5.720080 6.076753 3.709884 2.415956 4.867774 0.000000 6.184287 1.351880 4.425667 3.752577 4.833609 5.613924 2.384404 5.502896 6.857876 1.385518 2.728861 6.069611 8.035876 5.342564 6.921265 0.000000 6.427984 1.351787 4.780603 3.752466 4.455294 6.184474 2.384296 6.583454 7.324113 2.728625 1.385661 7.404197 8.583833 6.526785 7.205860 2.297518 0.000000 4.799107 7.738541 4.560092 5.434967 6.011936 3.781924 5.990484 2.415938 4.259969 5.420371 7.375735 1.394891 4.400311 2.789769 5.077868 6.454557 8.097035 0.000000 4.192789 10.026611 4.919567 6.159698 5.457100 3.781781 7.446403 4.372009 2.363111 7.877047 8.453833 4.269790 1.394833 5.520005 2.789622 9.186849 9.664244 5.357477 0.000000 4.177547 7.003844 4.475265 4.705360 5.722093 3.781854 5.224869 2.416012 4.910198 4.720617 6.572342 2.789649 5.122924 1.394891 5.976319 5.776139 7.303316 2.415938 6.398560 0.000000 4.554238 8.888293 4.166640 5.508021 4.461891 3.781747 6.559367 4.735000 2.363108 7.070735 7.354613 4.643147 2.789694 6.070265 1.394788 8.229617 8.464044 5.926537 2.415894 7.100198 0.000000 5.001258 7.625021 5.016811 5.551619 6.410922 4.281241 6.010010 2.789766 5.100431 5.347478 7.393239 2.415969 5.221877 2.416058 6.063130 6.318387 8.051024 1.394844 6.329188 1.394879 7.039266 0.000000 4.870366 10.015437 5.060712 6.382502 5.443633 4.281100 7.562993 5.061515 2.728489 8.041175 8.447556 4.877847 2.415954 6.343213 2.415912 9.272263 9.611323 6.048435 1.394812 7.281908 1.394857 7.155465 0.000000 3.344353 4.905245 1.084686 2.210348 2.213160 2.207388 2.714223 2.764813 2.923341 2.941702 3.796744 3.230885 4.222323 3.662706 2.824506 4.110289 4.732707 4.359407 5.197454 4.688378 4.142874 4.977475 5.165448 0.000000 2.350220 4.832891 2.224066 1.085629 2.196600 2.756878 2.167694 3.362644 4.138355 3.071082 3.047888 4.666101 5.059927 3.206139 4.707473 4.302336 4.286556 5.586761 6.328208 4.440539 6.050095 5.494054 6.748855 3.117910 0.000000 2.431248 6.112641 2.237444 2.224726 1.083170 2.777206 3.465945 4.162921 3.258642 4.632833 3.905499 5.219433 4.278962 4.730997 3.318783 5.806339 5.270891 6.496851 5.177421 6.111349 4.417115 6.874746 5.235143 3.123259 2.473351 0.000000 3.771079 4.988984 2.196173 2.241389 1.085147 3.470754 2.782847 4.658808 3.937510 3.891009 2.985038 5.467330 5.222943 5.340673 3.502464 4.830685 4.169611 6.700619 6.022529 6.597655 4.610797 7.191428 5.767286 2.494196 3.094295 1.801956 0.000000 0.971885 7.525936 3.163041 3.447921 3.666731 1.996400 4.818800 2.439574 2.828057 5.345972 5.883176 3.643810 2.936440 2.536415 4.045437 6.714879 7.131087 4.592014 4.255992 3.773899 5.084897 4.644295 5.170137 4.070149 2.931206 3.373658 4.732868 0.000000 4.528992 3.384812 2.989531 2.736988 3.941376 3.802378 2.169846 3.416120 5.114091 1.084697 3.401700 3.985755 6.158947 3.289209 5.446450 2.146293 3.812549 4.387798 7.370580 3.766309 6.786479 4.289700 7.641208 2.744468 3.207099 4.851087 4.325924 4.929138 0.000000 5.126080 3.385727 3.882708 2.735402 2.986159 5.206395 2.169084 6.018414 6.210980 3.401377 1.084869 7.049548 7.419083 6.102671 6.100393 3.813004 2.147525 8.012175 8.439910 7.193128 7.307838 8.075686 8.391286 4.228422 3.165524 3.516560 2.741917 5.925942 4.321204 0.000000 4.064907 7.618097 3.503365 4.797716 4.846938 2.748583 5.566144 2.178915 2.594455 5.352714 6.845343 1.085839 2.967984 3.415357 3.111443 6.503028 7.725406 2.127492 3.735637 3.874468 3.850560 3.382691 4.118781 3.200242 5.203229 5.286356 5.393307 4.181100 4.549194 7.307341 0.000000 2.815459 9.166482 4.210780 5.184185 4.958856 2.715943 6.519129 2.937202 2.155326 6.862627 7.663542 3.222387 1.084890 3.743074 3.402833 8.230241 8.879824 4.186144 2.147070 4.598944 3.874535 4.786206 3.395207 4.730848 5.061323 4.700275 5.822344 2.481636 6.254766 7.746334 3.276043 0.000000 2.532410 6.226448 3.298200 3.120603 4.164783 2.737305 3.953453 2.172843 4.162831 4.002590 5.178488 3.411781 4.584121 1.086180 5.235385 5.249564 6.153887 3.875523 5.978048 2.135153 6.490893 3.388070 6.804126 3.949019 2.534979 4.374309 5.157665 2.256148 3.420307 5.574983 4.335033 4.134121 0.000000 3.734707 6.793583 2.408517 3.706690 2.699946 2.763893 4.560969 3.849341 2.180543 5.104192 5.314262 4.060860 3.417565 5.082470 1.081494 6.204100 6.370449 5.401594 3.869619 6.206272 2.112862 6.339624 3.371446 2.237114 4.472305 3.067347 2.715214 4.515774 4.979443 5.359260 3.512745 4.328322 5.388884 0.000000 6.897492 2.062337 5.158164 4.644746 5.755171 6.219956 3.379912 5.878754 7.447396 2.153142 3.813206 6.263146 8.571882 5.657397 7.543341 1.085095 3.261479 6.429780 9.717684 5.841308 8.823709 6.227985 9.829793 4.724690 5.155547 6.744975 5.778857 7.344209 2.485934 4.896763 6.722754 8.728065 5.695012 6.862936 0.000000 7.285827 2.062189 5.697670 4.644580 5.179306 7.124049 3.379763 7.613456 8.204568 3.812943 2.153185 8.453004 9.476234 7.562722 8.006855 3.261443 1.085070 9.174685 10.514919 8.361579 9.212740 9.132630 10.397229 5.673441 5.131853 5.904737 4.768014 8.016494 4.896262 2.487539 8.738779 9.802951 7.135295 7.131007 4.117365 0.000000 5.756774 8.431014 5.384071 6.362427 6.844016 4.652967 6.849518 3.400338 4.884027 6.200651 8.214478 2.154469 4.939890 3.875850 5.550907 7.134511 8.867412 1.086099 5.680519 3.399964 6.219127 2.153766 6.277443 5.036041 6.599483 7.357354 7.446627 5.569861 5.167021 8.879361 2.441011 4.810634 4.961544 5.888864 7.007303 9.939705 0.000000 4.909877 11.015251 5.902192 7.088506 6.446662 4.652617 8.408028 5.081083 3.353016 8.813585 9.440527 4.917888 2.154138 6.109073 3.875797 10.140046 10.665567 5.835741 1.086176 6.869548 3.400195 6.749775 2.154103 6.215847 7.156646 6.095850 7.058593 4.796024 8.254764 9.417142 4.453560 2.471074 6.571912 4.955670 10.642444 11.526415 6.087220 0.000000 4.817801 7.201650 5.256897 5.228397 6.387687 4.652791 5.627537 3.400406 5.869588 5.084904 6.897747 3.875795 6.051889 2.154322 6.962387 6.015231 7.545344 3.400109 7.349435 1.086150 8.115586 2.153989 8.284519 5.538082 4.808434 6.744658 7.282409 4.340474 4.208266 7.531379 4.960501 5.438004 2.452046 7.162231 6.025104 8.572295 4.296711 7.770814 0.000000 5.454230 9.113271 4.762019 6.061512 4.901475 4.653183 6.972406 5.629539 3.353420 7.499774 7.631693 5.485027 3.875900 6.975809 2.154763 8.553980 8.664829 6.741490 3.399835 8.001484 1.086212 7.900451 2.153569 4.595369 6.717042 4.920860 4.811177 6.065449 7.309574 7.550486 4.622027 4.960739 7.387264 2.422671 9.152772 9.337991 6.958029 4.296666 9.024925 0.000000 6.054250 8.248433 6.064487 6.540297 7.461029 5.367284 6.882037 3.875809 6.151019 6.089982 8.244679 3.400198 6.199941 3.400207 7.094431 6.917868 8.795457 2.154114 7.241238 2.154052 8.020356 1.086045 8.085753 5.970150 6.460320 7.944803 8.221741 5.644990 5.021399 8.982944 4.272970 5.717515 4.280045 7.366990 6.679337 9.873455 2.480500 7.581152 2.480642 8.865014 0.000000 5.918944 10.996992 6.110746 7.430995 6.426727 5.367248 8.591147 6.114100 3.814637 9.073140 9.430690 5.836974 3.400245 7.395067 3.400180 10.277099 10.580213 6.932594 2.154144 8.287175 2.154142 8.084876 1.086148 6.167930 7.810632 6.183537 6.669009 6.191300 8.681043 9.339893 5.017721 4.290738 7.872126 4.259313 10.823571 11.335062 7.052255 2.480982 9.294105 2.480045 8.971145 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3952117 0.1829042 0.1422388</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-9.91995 -9.91812 -9.91132 -9.91052 -9.91009 -9.90954 -9.90778 -9.90696 -9.90564 -9.90406 -9.90281 -9.90240 -9.90226 -9.90181 -9.90173 -9.90133 -9.89711 -9.88972 -0.95355 -0.86653 -0.81880 -0.79918 -0.79171 -0.73549 -0.71835 -0.69336 -0.69136 -0.68656 -0.68313 -0.63035 -0.58831 -0.57118 -0.56159 -0.55943 -0.54976 -0.53908 -0.52403 -0.51866 -0.49622 -0.48284 -0.46375 -0.44612 -0.43678 -0.43226 -0.42288 -0.41531 -0.40991 -0.40630 -0.39730 -0.39271 -0.38662 -0.38224 -0.38150 -0.37909 -0.35558 -0.34518 -0.33561 -0.33102 -0.32285 -0.32023 -0.31950 -0.31528 -0.30658 -0.30363 -0.29591 -0.27340 -0.25891 -0.25110 -0.23980 -0.23849 -0.23643 -0.23076 -0.22494 -0.21524 -0.19285</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="188">-0.05056 -0.04932 -0.04631 -0.03931 -0.03551 -0.03182 0.04924 0.07302 0.08214 0.08668 0.08763 0.09734 0.10136 0.10187 0.10366 0.11506 0.12713 0.12978 0.13296 0.13575 0.13980 0.14521 0.14620 0.15186 0.15812 0.16054 0.16180 0.16911 0.17562 0.18281 0.19895 0.20107 0.20371 0.20620 0.21476 0.21921 0.23230 0.23363 0.24907 0.25104 0.25513 0.26100 0.26493 0.26830 0.27260 0.27598 0.28466 0.28617 0.29010 0.29834 0.30198 0.30742 0.31734 0.32021 0.32238 0.32848 0.33721 0.34050 0.34767 0.35348 0.35867 0.36069 0.36405 0.36758 0.37247 0.37356 0.38145 0.38497 0.38825 0.39005 0.39713 0.40127 0.40412 0.40727 0.41822 0.42065 0.42352 0.42587 0.43765 0.44068 0.44700 0.45232 0.45839 0.46171 0.47127 0.47681 0.48969 0.49667 0.50705 0.51332 0.53037 0.53283 0.53653 0.55033 0.55342 0.56750 0.57616 0.59126 0.60406 0.61567 0.62106 0.62632 0.63213 0.64246 0.64524 0.64666 0.65654 0.66025 0.66823 0.67084 0.67637 0.69233 0.69797 0.71532 0.72938 0.73869 0.74099 0.75797 0.79288 0.82210 0.84751 0.86044 0.86439 0.87895 0.90003 0.90296 0.91834 0.92919 0.93019 0.94249 0.96068 0.97219 0.98598 0.99221 1.00541 1.01668 1.03565 1.04139 1.04786 1.06260 1.07233 1.08719 1.10667 1.13292 1.13841 1.16251 1.16609 1.19112 1.19788 1.21217 1.22762 1.26944 1.28195 1.30742 1.31862 1.33621 1.37036 1.38349 1.40663 1.46162 1.50867 1.51975 1.52216 1.57278 1.79597 22.28817 22.36953 22.40972 22.52627 22.53078 22.55672 22.56192 22.56768 22.57878 22.60130 22.64857 22.67739 22.68805 22.69095 22.70529 22.71041 22.72057 22.76047 22.76535 22.80545 22.82604 31.52263 41.57272</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="268">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <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>
                     </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="268">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="268">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  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  H  1S|2S|25  H  1S|2S|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</array>
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0684</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-151.9700 -121.6128 -130.7532</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.3179 8.5860 -3.2651</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-17.1913 13.1658 4.0255 2.3179 8.5860 -3.2651</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-208.0445 -26.2876 8.1887 17.5626 21.0787 41.0422 -14.6493 -15.2833 -15.6659 18.3934</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7618.9793 -2713.4511 -763.7113 -11.2087 249.5192 19.7784 -0.8247 0.4615 -15.1536 -1534.4292 -1326.2525 -581.6913 19.3033 81.5486 -5.0629</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="-1.002816"
                                 y3="0.254197"
                                 z3="2.12514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="5.42955"
                                 y3="0.004787"
                                 z3="-0.95486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.296325"
                                 y3="0.914649"
                                 z3="0.205452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.58973"
                                 y3="0.691203"
                                 z3="1.017574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.887702"
                                 y3="2.069376"
                                 z3="1.00401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.999423"
                                 y3="0.207462"
                                 z3="0.633783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.893812"
                                 y3="0.472246"
                                 z3="0.329153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.92541"
                                 y3="-1.259024"
                                 z3="0.151717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 z3="0.13559">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 z3="0.840812">
                              <property dictRef="g:atomicType">
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                                 y3="1.169513"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
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                                 x3="-1.139535"
                                 y3="-1.575425"
                                 z3="-1.214472">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.513088"
                                 y3="0.241222"
                                 z3="0.166777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.570775"
                                 y3="-2.295226"
                                 z3="1.047562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.257511"
                                 y3="2.289853"
                                 z3="-0.259308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.060008"
                                 y3="-0.663758"
                                 z3="0.179421">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="4.526002"
                                 y3="0.907948"
                                 z3="-1.444582">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.005868"
                                 y3="-2.90336"
                                 z3="-1.6738">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.712813"
                                 y3="0.89851"
                                 z3="-0.18141">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a20"
                                 x3="-0.441213"
                                 y3="-3.626671"
                                 z3="0.58978">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.455619"
                                 y3="2.946425"
                                 z3="-0.617963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.656619"
                                 y3="-3.936276"
                                 z3="-0.772055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.688407"
                                 y3="2.256252"
                                 z3="-0.576397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.428607"
                                 y3="0.935227"
                                 z3="-0.882895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.450631"
                                 y3="0.123089"
                                 z3="1.942738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.372931"
                                 y3="2.352017"
                                 z3="1.925413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.376875"
                                 y3="2.885769"
                                 z3="0.462291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.938905"
                                 y3="0.151213"
                                 z3="2.432804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.597824"
                                 y3="-1.039657"
                                 z3="1.74535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.610892"
                                 y3="1.913086"
                                 z3="-1.307663">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a31"
                                 x3="-1.424734"
                                 y3="-0.783808"
                                 z3="-1.918176">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="-3.536858"
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                                 id="a33"
                                 x3="-0.400809"
                                 y3="-2.046013"
                                 z3="2.099594">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.310597"
                                 y3="2.836736"
                                 z3="-0.282462">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.79026"
                                 y3="-1.385296"
                                 z3="0.564063">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.832838"
                                 y3="1.438677"
                                 z3="-2.353606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.175526"
                                 y3="-3.133198"
                                 z3="-2.731822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.661786"
                                 y3="0.351501"
                                 z3="-0.152843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.169179"
                                 y3="-4.420152"
                                 z3="1.295334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.428201"
                                 y3="3.997686"
                                 z3="-0.926268">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.55369"
                                 y3="-4.967555"
                                 z3="-1.127835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.617215"
                                 y3="2.767867"
                                 z3="-0.8522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 19 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.2307999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H19NO/c23-21(17-7-3-1-4-8-17,18-9-5-2-6-10-18)20-15-19(20)16-11-13-22-14-12-16/h1-14,19-20,23H,15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,18,20,19,21,12,14,13,15,10,11,16,17,5,7,8,9,4,3,6,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,22.2/rA:42ON2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s1s3;s4;s6;s6;s7;s7;s8;s9;s8;s9;s2s10;s2s11;s12;s13;s14;s15;s18s20;s19s21;s3;s4;s5;s5;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 7.136100 0.000000 2.410221 5.340802 0.000000 2.852888 4.371027 1.543492 0.000000 2.850590 5.359858 1.523423 1.546734 0.000000 1.492092 6.625447 1.537057 2.661769 2.676758 0.000000 4.296141 2.880481 2.637795 1.490804 2.651553 3.914102 0.000000 2.488016 6.573221 2.494068 3.298336 3.884845 1.545460 4.197051 0.000000 2.453172 7.830655 2.566873 3.965912 3.467467 1.543304 5.187129 2.567805 0.000000 5.050924 2.451268 3.845461 2.526529 3.886408 4.879272 1.419890 4.868829 6.295371 0.000000 5.289565 2.452551 3.169294 2.559941 3.152949 4.624692 1.421765 4.953239 5.635423 2.417089 0.000000 3.810409 6.761460 3.205986 4.191482 4.723974 2.571841 4.779501 1.418602 3.061180 5.489864 5.210035 0.000000 3.183837 9.015805 3.868672 5.192792 4.838394 2.556901 6.413120 2.991161 1.421310 7.406519 6.925110 3.292690 0.000000 2.801320 6.730799 3.429913 3.686115 4.602043 2.572625 4.492035 1.414927 3.756592 4.769114 5.512378 2.440984 3.983285 0.000000 3.376944 8.049610 2.937562 4.357451 3.396609 2.591670 5.494189 3.812868 1.417222 6.771040 5.674432 4.135527 2.440268 5.057266 0.000000 6.433218 1.367518 5.018438 3.818540 5.055502 6.138581 2.450578 6.015009 7.500716 1.411609 2.758935 6.419378 8.620738 5.926304 7.903315 0.000000 6.613481 1.368183 4.540135 3.838083 4.536711 5.944797 2.449493 6.079624 6.976891 2.756244 1.410615 6.190186 8.226054 6.515232 7.023574 2.322241 0.000000 4.939850 7.098507 4.450223 5.186666 5.956876 3.873266 5.532996 2.458216 4.422256 5.969703 5.965043 1.411474 4.422926 2.822224 5.526016 6.726448 6.721622 0.000000 4.415811 10.210998 5.024080 6.418924 5.843108 3.864110 7.635648 4.371538 2.463920 8.710020 8.019097 4.467201 1.411595 5.372783 2.823191 9.903479 9.324773 5.515694 0.000000 4.211160 7.073843 4.616844 4.790801 5.863663 3.874805 5.290694 2.456033 4.929662 5.318397 6.235213 2.819679 4.957413 1.413894 6.247011 6.261843 7.026708 2.442500 6.270451 0.000000 4.559489 9.365519 4.345482 5.763381 4.718522 3.886088 6.879961 4.967913 2.458727 8.175206 6.963890 5.115387 2.817311 6.210571 1.412509 9.283595 8.279189 6.429312 2.442349 7.331498 0.000000 5.106237 7.253058 5.039354 5.446322 6.450364 4.389130 5.766567 2.844870 5.205236 5.895982 6.443834 2.450012 5.147068 2.451820 6.449066 6.655412 7.125894 1.414933 6.338511 1.413099 7.431670 0.000000 4.988998 10.372337 5.220990 6.663717 5.798759 4.389838 7.841731 5.200717 2.849535 9.053195 8.040642 5.261499 2.448270 6.348865 2.451719 10.204377 9.352914 6.433271 1.414240 7.348973 1.413447 7.391955 0.000000 3.400154 5.087270 1.096550 2.240433 2.248883 2.206632 2.785794 2.778222 2.883999 4.061435 2.854960 2.978655 4.137682 3.893746 3.072313 5.013496 4.135805 4.173487 5.189184 4.871988 4.382045 4.992148 5.293664 0.000000 2.463709 4.923603 2.230953 1.094546 2.232965 2.779073 2.192793 3.280787 4.213642 2.686358 3.495611 4.422882 5.273187 3.276533 4.826406 4.093412 4.641966 5.317248 6.565160 4.412513 6.212866 5.318745 6.970237 3.112604 0.000000 2.516628 6.274939 2.242803 2.250128 1.092639 2.854957 3.526532 4.227446 3.494528 4.589102 4.185346 5.250832 4.759138 4.822662 3.419956 5.840555 5.539874 6.517239 5.693520 6.179924 4.634639 6.919461 5.646713 3.145949 2.475855 0.000000 3.918312 5.170352 2.262492 2.273712 1.095102 3.584625 2.853755 4.751450 4.151251 4.170006 2.875120 5.389444 5.567108 5.565842 3.752944 5.122951 4.179108 6.614708 6.438000 6.762660 4.952134 7.224888 6.185694 2.552127 3.135214 1.852977 0.000000 0.990719 8.111216 3.246565 3.840017 3.702770 2.030336 5.280489 2.866931 2.447690 6.015048 6.243945 4.113744 2.760621 3.126617 3.452935 7.397749 7.576397 5.202419 3.884216 4.462311 4.406905 5.350041 4.587618 4.148934 3.424895 3.231961 4.728120 0.000000 4.794182 3.425962 4.134065 2.749177 4.190517 4.891377 2.187944 4.800773 6.394714 1.095728 3.423793 5.611610 7.395783 4.409147 7.027748 2.175182 3.851019 6.029755 8.748461 4.933741 8.439499 5.729573 9.214941 4.566374 2.449771 4.683568 4.689118 5.704921 0.000000 5.253088 3.422120 2.940003 2.818244 2.887498 4.439904 2.198916 4.969658 5.183682 3.429131 1.096153 5.122900 6.517072 5.777541 4.994232 3.853532 2.167187 6.034332 7.478935 6.603374 6.192417 6.721499 7.343860 2.428786 3.887853 3.956503 2.366779 6.147840 4.360461 0.000000 4.195697 6.966424 3.218167 4.458843 4.693314 2.770560 5.027723 2.181654 2.804417 5.942371 5.199210 1.096902 3.123930 3.436457 3.590648 6.816613 6.204643 2.174320 4.081423 3.916507 4.441811 3.441170 4.657670 2.731622 4.898658 5.276190 5.194366 4.479918 6.221975 4.892059 0.000000 3.225331 9.112168 4.214030 5.375358 5.313939 2.744075 6.560169 2.664160 2.181347 7.384763 7.212148 3.011138 1.096704 3.367439 3.435140 8.602334 8.459275 3.902585 2.173871 4.181302 3.913722 4.414300 3.439171 4.534760 5.292619 5.248113 6.154343 2.730146 7.255823 6.951950 3.168546 0.000000 2.377821 6.894095 3.583195 3.553219 4.449381 2.754104 4.508949 2.165359 4.024814 4.687211 5.704673 3.427857 4.318971 1.094425 5.273661 5.951320 6.749854 3.916585 5.697945 2.186241 6.453016 3.447448 6.637312 4.297786 2.856123 4.468969 5.492122 2.702697 4.138514 6.029445 4.334058 3.752510 0.000000 3.544119 7.341773 2.552387 3.834750 2.660145 2.801681 4.862298 4.136681 2.175900 6.211453 4.911029 4.512768 3.433580 5.352881 1.093739 7.283640 6.255929 5.914168 3.916887 6.579686 2.173870 6.822103 3.439907 2.645958 4.465398 2.818498 2.789188 3.870333 6.575032 4.157192 3.974535 4.342007 5.508461 0.000000 7.160361 2.090352 5.966713 4.707650 6.013599 6.974348 3.448921 6.729501 8.396389 2.183897 3.854869 7.156913 9.452813 6.443951 8.885453 1.096282 3.300298 7.314363 10.774323 6.622362 10.278485 7.060805 11.151860 6.018790 4.796702 6.720732 6.142501 8.098953 2.514295 4.948845 7.653721 9.345027 6.412779 8.304476 0.000000 7.450974 2.090118 5.234819 4.737227 5.218760 6.667507 3.448333 6.834592 7.543214 3.852303 2.182526 6.786138 8.800040 7.396553 7.442018 3.299706 1.096424 7.307934 9.804573 7.882695 8.601411 7.843823 9.720134 4.670513 5.623937 6.247797 4.686899 8.391887 4.946599 2.501220 6.654791 9.109107 7.704875 6.632194 4.171843 0.000000 5.924048 7.525395 5.213347 6.027492 6.729051 4.745347 6.239256 3.448171 5.091060 6.702258 6.469148 2.174926 5.025215 3.918120 6.057516 7.311317 7.106003 1.095910 5.938995 3.437407 6.828545 2.180570 6.784715 4.748037 6.273087 7.360377 7.276337 6.167938 6.871161 6.467625 2.498751 4.583708 5.012458 6.454280 7.901911 7.559466 0.000000 5.186971 11.125698 5.995381 7.353214 6.869148 4.730450 8.570015 5.011966 3.453070 9.577329 8.999959 5.029001 2.175137 5.862126 3.918881 10.774879 10.284418 5.880901 1.095712 6.605431 3.437606 6.619679 2.180583 6.161704 7.418228 6.688723 7.506241 4.537128 9.553995 8.497609 4.728418 2.498539 6.204790 5.012588 11.605161 10.777868 6.238652 0.000000 4.820069 7.482595 5.464854 5.412658 6.581477 4.747817 5.852434 3.445646 5.862425 5.641393 6.906624 3.915762 5.846689 2.176690 7.197375 6.534536 7.611867 3.437508 7.149373 1.096094 8.290226 2.178493 8.276543 5.812238 4.866616 6.822988 7.514036 5.032210 5.081394 7.390149 5.012590 5.002991 2.517344 7.513634 6.727557 8.524131 4.345914 7.418532 0.000000 5.404377 9.716162 4.965683 6.315931 5.106014 4.764296 7.346609 5.921065 3.447894 8.701128 7.274648 6.031635 3.913179 7.187603 2.175326 9.746861 8.548946 7.351934 3.436558 8.327744 1.095881 8.405546 2.177871 4.924988 6.859060 5.028809 5.123789 5.319467 9.048613 6.400130 5.278299 5.009547 7.405893 2.499307 10.778571 8.765306 7.693119 4.345314 9.296060 0.000000 6.168489 7.781598 6.091018 6.420170 7.492715 5.484777 6.602994 3.940639 6.269578 6.583717 7.238092 3.443439 6.129064 3.445866 7.505153 7.193413 7.773361 2.182532 7.252913 2.181931 8.444658 1.095770 8.341664 5.988968 6.273785 7.984804 8.241983 6.387390 6.396768 7.575628 4.345929 5.345337 4.356039 7.886351 7.479358 8.459137 2.514820 7.438791 2.513811 9.416953 0.000000 6.039517 11.387544 6.286732 7.729725 6.800540 5.485236 8.893989 6.263923 3.945206 10.126677 9.033493 6.248603 3.442325 7.396659 3.444942 11.262476 10.329330 7.355430 2.182292 8.352270 2.181570 8.340232 1.095674 6.317553 8.047420 6.615883 7.117519 5.582839 10.303467 8.284916 5.597106 4.344830 7.687485 4.344686 12.222317 10.640703 7.621295 2.515932 9.271494 2.511916 9.249434 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3907208 0.1726295 0.1387739</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= 257 259 259 260 261 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 15576 NPrTT= 79941 LenC2= 13740 LenP2D= 43695.</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= 268 RedAO= T EigKep= 7.62D-04 NBF= 268</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268</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= 262 262 262 262 262 MxSgAt= 42 MxSgA2= 42.</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">-939.923655179112</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.046941377746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123286198633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.249082403789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.202141026044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.258185784929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009103381140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.267058989512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008873204583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.267600335159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000541345647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.267641944512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041609354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.267647420877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005476365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.267726077680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078656803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.267726160191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.267726378042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000217850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.267726570184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000192143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.267726581313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.267726581907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.267726581968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.267726581918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000049</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">-940.267726582</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.371766840048e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.813777500683e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.122857872746e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=659644823.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      237322 IEndB=      237322 NGot=   939524096 MDV=   289611694</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   289611694 LenY=   289539429</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  36046 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.51343152e+00 -4.73240576e-01 2.18107376e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008103481 0.007247456 0.017129060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012096349 -0.001093170 -0.006246259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037479200 -0.024869292 -0.006631681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030793340 -0.005362987 0.007852009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004814303 0.040413787 0.005894158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007049859 0.024664726 -0.006410935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015958331 0.002810876 0.009616843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005543300 0.005457702 0.000841232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.066996179 -0.031772884 0.011725266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004664061 -0.006475961 -0.000998791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000110307 0.005835504 0.005095629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003405240 -0.003832714 -0.013970913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032459905 -0.003267179 0.007573960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007283386 -0.006496785 0.009041763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011892056 0.027861824 -0.025783373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011740060 -0.011027534 -0.010679643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018062742 0.007061569 -0.001924508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002940268 -0.003570130 -0.007991087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013303365 -0.005963311 0.007214986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004960289 -0.007045580 0.005236573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003621522 0.011345342 -0.008730222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000257391 -0.014282524 -0.002550360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010741260 0.007660042 -0.005598418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002680004 -0.001275282 -0.006273259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004998114 -0.004104308 0.004601037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007168625 -0.001953614 0.003973863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006204859 0.004643336 -0.003924171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008837108 -0.010598649 0.008941839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006046300 -0.003880983 -0.000396465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002877418 0.004966172 0.003475263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003344204 0.007402140 0.000433822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002027319 -0.005963420 0.003391275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002358055 0.005334428 0.004235037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008875065 -0.002637674 0.002755420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001626700 -0.006572899 -0.004822893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005959243 0.005796663 0.001055479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003194715 -0.002151383 -0.005287437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006454102 -0.001674195 0.001956011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003288947 -0.004144342 0.003921800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000305495 0.005327829 -0.004416105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000021577 -0.006726110 -0.001310959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005711378 0.002913515 -0.002014843</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066996179</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012121584</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-940.299878163567</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.299902167486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024003919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.299902102180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000065306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.299902275116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000172935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.299902309091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.299902312506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.299902312542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.299902312591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</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">-940.299902313</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.354479195398e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.738444261871e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.086239057885e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=659644823.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      237322 IEndB=      237322 NGot=   939524096 MDV=   289611694</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   289611694 LenY=   289539429</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  36046 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="268">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="268">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="268">-18.771434 -13.988137 -9.981620 -9.929621 -9.928744 -9.927964 -9.926202 -9.920194 -9.917636 -9.917337 -9.916777 -9.916390 -9.915862 -9.915703 -9.914107 -9.908740 -9.908530 -9.907979 -9.907548 -9.907154 -9.907063 -9.905650 -9.903829 -0.940942 -0.854141 -0.802646 -0.787893 -0.777313 -0.728955 -0.712249 -0.685684 -0.684607 -0.679611 -0.674862 -0.628933 -0.587734 -0.564914 -0.560194 -0.554475 -0.546234 -0.535702 -0.521687 -0.512926 -0.487763 -0.472026 -0.460888 -0.445590 -0.438228 -0.420934 -0.416979 -0.413466 -0.403318 -0.398500 -0.395571 -0.392186 -0.383827 -0.378211 -0.375717 -0.374020 -0.351887 -0.346597 -0.338477 -0.330344 -0.327403 -0.321611 -0.313949 -0.311210 -0.309997 -0.303733 -0.296592 -0.286186 -0.267177 -0.241269 -0.238106 -0.233016 -0.230602 -0.226370 -0.223057 -0.219324 -0.193532 -0.056565 -0.052921 -0.051013 -0.043014 -0.040974 -0.036927 0.042490 0.066365 0.071143 0.075670 0.086169 0.090322 0.092199 0.097331 0.107191 0.117190 0.121239 0.124656 0.126310 0.130980 0.133518 0.137010 0.144075 0.147112 0.151868 0.153649 0.155314 0.158295 0.171517 0.178395 0.187494 0.190792 0.196698 0.201531 0.206563 0.213699 0.219197 0.224886 0.236261 0.237684 0.248081 0.253224 0.257318 0.266755 0.270248 0.274448 0.278782 0.281783 0.285039 0.285681 0.293106 0.302400 0.312704 0.316097 0.319723 0.328419 0.329836 0.335320 0.339397 0.343965 0.347366 0.355403 0.357206 0.360197 0.363643 0.366205 0.369276 0.370420 0.378941 0.381511 0.387952 0.390377 0.396513 0.399893 0.401723 0.407318 0.412384 0.416390 0.422301 0.426253 0.435090 0.436562 0.438682 0.448597 0.454346 0.465454 0.474115 0.481120 0.483661 0.491312 0.496335 0.504624 0.521708 0.530596 0.536886 0.550292 0.566294 0.575766 0.586778 0.596705 0.602068 0.604423 0.620222 0.622363 0.623915 0.635193 0.640982 0.645000 0.650392 0.659593 0.664791 0.672624 0.684645 0.688279 0.713705 0.721800 0.738885 0.765016 0.804420 0.814178 0.837011 0.844476 0.853625 0.881227 0.888067 0.909950 0.913007 0.927307 0.927939 0.939035 0.953250 0.954998 0.971211 0.984294 0.988258 1.003322 1.021888 1.028858 1.041877 1.055599 1.060242 1.083181 1.105438 1.123275 1.135204 1.148999 1.172328 1.179348 1.191939 1.201767 1.220590 1.259630 1.274292 1.289581 1.300599 1.316734 1.345733 1.380049 1.396587 1.441563 1.468242 1.500960 1.506034 1.530689 1.804190 22.289056 22.357130 22.394507 22.518514 22.532463 22.543782 22.548820 22.560083 22.560233 22.597185 22.633037 22.645763 22.671013 22.677766 22.683092 22.690821 22.701354 22.732266 22.749556 22.775813 22.782387 31.519226 41.571641</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="268">29.117240 22.046878 15.958890 15.955540 15.955381 15.955589 15.953976 15.955272 15.955483 15.955795 15.955635 15.953878 15.954199 15.955391 15.953975 15.953653 15.955662 15.955612 15.956305 15.953861 15.954393 15.956285 15.954464 2.463870 1.818499 1.530209 1.497648 1.495236 1.684490 1.628988 1.603061 1.653575 1.631844 1.619360 1.648949 1.565331 1.523945 1.452106 1.467703 1.469770 1.496459 1.412566 1.446378 1.123155 1.004914 1.121585 1.334130 1.419694 1.369731 1.370131 1.410604 1.382733 1.294056 1.323582 1.435747 1.214557 1.313781 1.216574 1.188042 1.073549 1.276693 1.248483 1.221328 1.327255 1.135943 1.369778 1.395810 1.466762 1.424316 1.432932 1.544842 1.453174 1.589237 1.212086 1.157994 1.612533 1.405639 1.349223 1.299626 1.870393 1.528582 1.473963 1.511628 1.422556 1.437571 1.415895 1.542325 1.544286 1.612500 1.382770 1.361379 1.273250 1.358830 1.270691 1.206165 1.529079 1.244201 1.220490 1.453981 1.150769 1.400111 1.293448 1.404663 1.349940 1.400555 1.499550 1.277342 1.436038 1.409801 1.586958 1.323848 1.155644 1.578542 1.340491 1.100331 1.285842 1.048924 1.305787 1.271534 1.310847 1.258641 1.300639 1.294103 1.353721 1.310908 1.622998 1.378744 1.328025 0.977655 1.384343 1.461161 1.631361 1.585553 1.453881 1.459392 1.533739 1.580589 1.403216 2.005361 1.848768 1.964951 1.542189 1.884603 1.712501 1.713798 1.635837 1.760250 1.843595 1.763154 1.873169 1.823931 1.842519 1.814239 1.819466 1.853893 2.019940 1.849865 1.766013 2.013541 2.152113 2.354389 2.509876 2.053452 1.930324 1.692193 2.077604 2.003852 2.086250 2.002190 1.816265 2.286161 2.266616 1.759012 2.297935 1.912302 1.908287 1.911241 2.167983 2.070527 2.795239 2.420660 2.534847 2.589047 2.751666 3.012127 2.337256 2.159169 2.034696 2.167406 1.982853 1.784459 2.089208 2.237129 2.209881 2.780772 2.853029 2.224439 2.380365 2.390589 2.561955 2.320089 2.718552 2.557016 2.656355 2.872568 2.807235 2.944159 2.801318 2.741163 2.938737 2.908659 2.883608 2.889126 2.924177 2.882573 2.849284 2.996522 2.905309 3.063971 3.050448 3.055603 2.921701 2.764881 2.631494 2.754667 2.748739 2.616644 2.587850 2.682359 2.605628 2.946541 2.756172 2.917972 2.827801 2.818140 2.900496 2.766423 2.797278 2.935413 3.357068 2.959276 3.491155 3.000609 3.070916 5.189992 57.410235 57.409794 57.406177 57.406002 57.418224 57.409890 57.407046 57.405736 57.405645 57.402592 57.390793 57.397346 57.398697 57.397788 57.397830 57.395958 57.397267 57.381146 57.396227 57.379516 57.384499 80.070135 105.843021</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.354479195398D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT22943.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-28T03:16:25.000+02:00</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="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.458144 0.012902 -0.268497 -0.269209 -0.589283 -0.018164 0.456836 0.408391 0.461824 -0.355777 -0.365816 -0.404448 -0.399462 -0.454335 -0.386461 -0.373524 -0.366534 -0.241977 -0.262165 -0.248584 -0.286136 -0.247799 -0.246222 0.295885 0.286487 0.274494 0.240215 0.350644 0.256504 0.251257 0.269739 0.250688 0.265338 0.272332 0.242602 0.242097 0.234719 0.231457 0.235840 0.232258 0.236868 0.233161</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  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">19  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">20  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">21  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">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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="268">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="268">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  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  H  1S|2S|25  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="268">1.13235 0.85940 0.94129 0.93952 1.09474 1.34949 0.99029 0.33410 0.53454 0.30015 1.15981 0.83032 0.89456 0.74341 1.09214 0.87717 0.93967 0.26746 0.10794 0.09567 1.17424 0.81405 0.72947 0.56725 0.84908 0.88996 0.90958 0.03319 0.08704 0.19030 1.17420 0.81406 0.72533 0.63770 0.85501 0.88693 0.92281 0.00091 0.14059 0.18299 1.17423 0.81428 0.73195 0.63063 0.90509 0.84214 0.93122 0.19438 0.11166 0.22702 1.17447 0.81360 0.73215 0.66215 0.90220 0.90509 0.70283 0.05278 0.04185 -0.01887 1.17444 0.81395 0.76531 0.38007 0.88538 0.82656 0.86171 -0.12219 -0.03413 -0.13410 1.17440 0.81384 0.75032 0.44374 0.77948 0.88904 0.91414 0.19637 -0.15051 -0.19977 1.17439 0.81383 0.74873 0.44944 0.89323 0.90569 0.78549 -0.11097 -0.20112 0.21029 1.17437 0.81402 0.75086 0.55612 0.89213 0.84349 0.88657 0.05049 0.18186 0.22148 1.17434 0.81401 0.74790 0.56951 0.90169 0.85314 0.87429 0.10648 0.22065 0.10110 1.17437 0.81400 0.75086 0.54597 0.77621 0.92741 0.91474 0.22890 0.11082 0.13427 1.17438 0.81399 0.75090 0.55233 0.91421 0.93245 0.76991 0.01179 0.21528 0.25370 1.17438 0.81402 0.75038 0.55890 0.76180 0.91062 0.94302 0.23609 0.02697 0.24761 1.17437 0.81397 0.75194 0.57115 0.94365 0.90707 0.76682 0.11169 0.12252 0.21939 1.17444 0.81416 0.76776 0.49969 0.90942 0.83615 0.83245 0.18741 0.18194 0.14266 1.17443 0.81413 0.76640 0.50518 0.87251 0.81679 0.89003 0.16318 0.17221 0.18618 1.17441 0.81413 0.75490 0.53251 0.76258 0.91067 0.93148 0.23462 -0.01749 0.14094 1.17441 0.81412 0.75422 0.53807 0.93281 0.90698 0.76544 0.12699 0.01109 0.21913 1.17442 0.81413 0.75433 0.53211 0.76243 0.92373 0.91738 0.24484 0.08423 0.01698 1.17441 0.81411 0.75360 0.54110 0.91213 0.92583 0.76808 -0.03990 0.15818 0.24052 1.17442 0.81416 0.75503 0.54070 0.76340 0.93108 0.90775 0.23102 0.12772 -0.00142 1.17443 0.81414 0.75582 0.54152 0.93023 0.90441 0.76612 0.10062 0.02641 0.22710 0.51598 0.20768 0.51281 0.22484 0.50846 0.22573 0.51326 0.23872 0.48409 0.16003 0.51413 0.25560 0.51562 0.26199 0.51563 0.23692 0.51453 0.21840 0.51266 0.21429 0.51638 0.22355 0.51698 0.24690 0.51711 0.24878 0.51607 0.25775 0.51584 0.25353 0.51625 0.25868 0.51592 0.25575 0.51583 0.25536 0.51556 0.25202</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="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.475864 -0.008135 -0.244164 -0.340513 -0.562610 0.031760 0.582992 0.388946 0.330992 -0.371391 -0.363119 -0.377552 -0.388929 -0.423796 -0.382566 -0.346083 -0.361043 -0.238752 -0.243248 -0.224578 -0.248049 -0.243864 -0.240797 0.276347 0.262353 0.265817 0.248022 0.355872 0.230269 0.222387 0.247443 0.267069 0.273051 0.260068 0.236124 0.234114 0.226172 0.230623 0.225065 0.228330 0.228817 0.232419</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.97722971e+00 1.93420195e-01 2.24246343e-01</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">-5.0256 0.4916 0.5700</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0817</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-150.6252 -121.9071 -130.9333</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.4071 6.8918 -6.7409</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-16.1367 12.5814 3.5552 -2.4071 6.8918 -6.7409</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-235.5497 -4.7847 1.3623 -3.8663 12.6161 45.5205 -2.6801 -11.2275 -14.0215 -13.0057</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7856.0735 -2660.0773 -867.5237 86.6974 353.6879 184.5736 -51.1550 -7.5605 -25.8835 -1622.4805 -1377.4788 -602.7046 -143.1758 49.4408 125.9571</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">-940.2999023</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.559E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.722E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-11.9972232,9.3539923,2.6432309,-1.7896549,5.1238773,-5.0117127</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H19N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.9772297 0.1934202 0.2242463</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="-1.00281598"
                        y3="0.25419745"
                        z3="2.12513974">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000020332 -0.000008727 -0.000013841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000021453 -0.000054463 0.000060314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000735 0.000041262 0.000016918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000002455 -0.000018657 -0.000022304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000025848 -0.000037470 -0.000047534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000015575 -0.000020399 0.000029128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000016317 -0.000015216 0.000051053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000002589 0.000008682 -0.000009361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000016701 0.000049416 -0.000007701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000015866 0.000014178 -0.000015450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000023935 -0.000004185 -0.000006820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000006438 -0.000018372 0.000003741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000005881 -0.000007098 -0.000007834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000004253 0.000008296 0.000000255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000016391 -0.000032421 0.000002276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000005050 0.000017269 -0.000041560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000068654 0.000040061 -0.000017845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002507 0.000005066 0.000008861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000011424 -0.000011729 -0.000001110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000004892 0.000002517 0.000007807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000008701 0.000001358 -0.000006985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001948 0.000001619 0.000009245</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000010206 0.000008733 -0.000000957</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002860 -0.000002258 -0.000007164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002676 -0.000002637 -0.000001172</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001122 0.000006793 0.000005142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000005049 -0.000000165 0.000003973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000005844 0.000006860 -0.000006387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000001656 -0.000003293 0.000009168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000008412 -0.000009394 0.000004065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000002453 -0.000004893 0.000005730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000000974 0.000003908 -0.000002964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000000514 0.000002189 0.000006470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000001396 -0.000001553 -0.000006626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000000824 -0.000000879 0.000007190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000001108 -0.000001467 -0.000006428</array>
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                        id="a2"
                        x3="5.4295496"
                        y3="0.00478733"
                        z3="-0.95485975"/>
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                        x3="1.58973039"
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                        z3="1.01757428"/>
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                        x3="0.88770235"
                        y3="2.0693758"
                        z3="1.0040103"/>
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                        x3="-0.99942312"
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                        z3="0.63378329"/>
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                        x3="2.89381212"
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                        z3="0.32915292"/>
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                        x3="-1.31059707"
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                        id="a42"
                        x3="-5.61721459"
                        y3="2.76786742"
                        z3="-0.85219964"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.2307999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H19NO/c23-21(17-7-3-1-4-8-17,18-9-5-2-6-10-18)20-15-19(20)16-11-13-22-14-12-16/h1-14,19-20,23H,15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,18,20,19,21,12,14,13,15,10,11,16,17,5,7,8,9,4,3,6,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,22.2/rA:42ON2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s1s3;s4;s6;s6;s7;s7;s8;s9;s8;s9;s2s10;s2s11;s12;s13;s14;s15;s18s20;s19s21;s3;s4;s5;s5;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000023287</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H19NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        x3="5.42955"
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                        z3="-0.95486"/>
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                        x3="0.29633"
                        y3="0.91465"
                        z3="0.20545"/>
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                        y3="2.06938"
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                        x3="3.82872"
                        y3="-0.46597"
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                        y3="1.16951"
                        z3="-0.8502"/>
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                        id="a12"
                        x3="-1.13953"
                        y3="-1.57543"
                        z3="-1.21447"/>
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                        x3="-3.51309"
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                        z3="0.16678"/>
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                        x3="-0.57078"
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                        x3="-2.25751"
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                        id="a17"
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                        y3="0.90795"
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                        x3="-1.3106"
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                        id="a35"
                        x3="5.79026"
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                        z3="-2.35361"/>
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                        x3="-1.17553"
                        y3="-3.1332"
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                        x3="-5.66179"
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                        id="a39"
                        x3="-0.16918"
                        y3="-4.42015"
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                        id="a40"
                        x3="-3.4282"
                        y3="3.99769"
                        z3="-0.92627"/>
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                        x3="-0.55369"
                        y3="-4.96756"
                        z3="-1.12784"/>
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                        id="a42"
                        x3="-5.61721"
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                        z3="-0.8522"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
               </bondArray>
               <formula concise="C 21 H 19 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.2307999999998</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/C21H19NO/c23-21(17-7-3-1-4-8-17,18-9-5-2-6-10-18)20-15-19(20)16-11-13-22-14-12-16/h1-14,19-20,23H,15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,18,20,19,21,12,14,13,15,10,11,16,17,5,7,8,9,4,3,6,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,22.2/rA:42ON2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s1s3;s4;s6;s6;s7;s7;s8;s9;s8;s9;s2s10;s2s11;s12;s13;s14;s15;s18s20;s19s21;s3;s4;s5;s5;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/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-32504.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=000023287-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">000023287</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000249 0.000066 0.071223 0.023307</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">-1.357716e-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">1776.4573200739</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">268</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">628</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">268</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">80</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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="-1.002816"
                                 y3="0.254197"
                                 z3="2.12514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="5.42955"
                                 y3="0.004787"
                                 z3="-0.95486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.296325"
                                 y3="0.914649"
                                 z3="0.205452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.58973"
                                 y3="0.691203"
                                 z3="1.017574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.887702"
                                 y3="2.069376"
                                 z3="1.00401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.999423"
                                 y3="0.207462"
                                 z3="0.633783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.893812"
                                 y3="0.472246"
                                 z3="0.329153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.92541"
                                 y3="-1.259024"
                                 z3="0.151717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.269558"
                                 y3="0.928813"
                                 z3="0.13559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.828716"
                                 y3="-0.465969"
                                 z3="0.840812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.273751"
                                 y3="1.169513"
                                 z3="-0.850204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.139535"
                                 y3="-1.575425"
                                 z3="-1.214472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.513088"
                                 y3="0.241222"
                                 z3="0.166777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.570775"
                                 y3="-2.295226"
                                 z3="1.047562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.257511"
                                 y3="2.289853"
                                 z3="-0.259308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.060008"
                                 y3="-0.663758"
                                 z3="0.179421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.526002"
                                 y3="0.907948"
                                 z3="-1.444582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.005868"
                                 y3="-2.90336"
                                 z3="-1.6738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.712813"
                                 y3="0.89851"
                                 z3="-0.18141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.441213"
                                 y3="-3.626671"
                                 z3="0.58978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.455619"
                                 y3="2.946425"
                                 z3="-0.617963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.656619"
                                 y3="-3.936276"
                                 z3="-0.772055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.688407"
                                 y3="2.256252"
                                 z3="-0.576397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.428607"
                                 y3="0.935227"
                                 z3="-0.882895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.450631"
                                 y3="0.123089"
                                 z3="1.942738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.372931"
                                 y3="2.352017"
                                 z3="1.925413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.376875"
                                 y3="2.885769"
                                 z3="0.462291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.938905"
                                 y3="0.151213"
                                 z3="2.432804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.597824"
                                 y3="-1.039657"
                                 z3="1.74535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.610892"
                                 y3="1.913086"
                                 z3="-1.307663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.424734"
                                 y3="-0.783808"
                                 z3="-1.918176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.536858"
                                 y3="-0.81974"
                                 z3="0.443459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.400809"
                                 y3="-2.046013"
                                 z3="2.099594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.310597"
                                 y3="2.836736"
                                 z3="-0.282462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.79026"
                                 y3="-1.385296"
                                 z3="0.564063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.832838"
                                 y3="1.438677"
                                 z3="-2.353606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.175526"
                                 y3="-3.133198"
                                 z3="-2.731822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.661786"
                                 y3="0.351501"
                                 z3="-0.152843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.169179"
                                 y3="-4.420152"
                                 z3="1.295334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.428201"
                                 y3="3.997686"
                                 z3="-0.926268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.55369"
                                 y3="-4.967555"
                                 z3="-1.127835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.617215"
                                 y3="2.767867"
                                 z3="-0.8522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 19 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.2307999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H19NO/c23-21(17-7-3-1-4-8-17,18-9-5-2-6-10-18)20-15-19(20)16-11-13-22-14-12-16/h1-14,19-20,23H,15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,18,20,19,21,12,14,13,15,10,11,16,17,5,7,8,9,4,3,6,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,22.2/rA:42ON2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s1s3;s4;s6;s6;s7;s7;s8;s9;s8;s9;s2s10;s2s11;s12;s13;s14;s15;s18s20;s19s21;s3;s4;s5;s5;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 7.136101 0.000000 2.410221 5.340803 0.000000 2.852888 4.371027 1.543492 0.000000 2.850590 5.359858 1.523422 1.546735 0.000000 1.492093 6.625448 1.537057 2.661769 2.676758 0.000000 4.296141 2.880482 2.637795 1.490804 2.651553 3.914101 0.000000 2.488017 6.573222 2.494069 3.298336 3.884846 1.545460 4.197051 0.000000 2.453172 7.830656 2.566873 3.965912 3.467467 1.543304 5.187129 2.567805 0.000000 5.050925 2.451269 3.845462 2.526529 3.886409 4.879272 1.419890 4.868830 6.295371 0.000000 5.289565 2.452552 3.169295 2.559942 3.152950 4.624692 1.421766 4.953240 5.635424 2.417090 0.000000 3.810409 6.761460 3.205986 4.191482 4.723974 2.571841 4.779500 1.418602 3.061181 5.489864 5.210035 0.000000 3.183837 9.015805 3.868673 5.192792 4.838394 2.556902 6.413120 2.991161 1.421310 7.406519 6.925111 3.292690 0.000000 2.801320 6.730799 3.429914 3.686114 4.602043 2.572625 4.492035 1.414927 3.756592 4.769114 5.512378 2.440983 3.983285 0.000000 3.376943 8.049610 2.937561 4.357450 3.396608 2.591669 5.494189 3.812868 1.417222 6.771040 5.674432 4.135527 2.440269 5.057266 0.000000 6.433218 1.367519 5.018438 3.818540 5.055503 6.138581 2.450577 6.015009 7.500716 1.411608 2.758935 6.419378 8.620738 5.926304 7.903315 0.000000 6.613481 1.368184 4.540135 3.838083 4.536711 5.944796 2.449493 6.079624 6.976891 2.756244 1.410615 6.190186 8.226054 6.515231 7.023573 2.322242 0.000000 4.939850 7.098507 4.450223 5.186666 5.956876 3.873267 5.532996 2.458216 4.422257 5.969703 5.965043 1.411475 4.422926 2.822223 5.526017 6.726448 6.721621 0.000000 4.415811 10.210999 5.024081 6.418924 5.843108 3.864111 7.635648 4.371538 2.463920 8.710021 8.019098 4.467201 1.411595 5.372783 2.823192 9.903480 9.324773 5.515694 0.000000 4.211160 7.073843 4.616845 4.790801 5.863664 3.874805 5.290694 2.456033 4.929662 5.318397 6.235214 2.819679 4.957413 1.413894 6.247011 6.261843 7.026708 2.442500 6.270452 0.000000 4.559490 9.365520 4.345482 5.763380 4.718522 3.886089 6.879961 4.967914 2.458728 8.175206 6.963891 5.115388 2.817311 6.210572 1.412509 9.283596 8.279188 6.429312 2.442350 7.331499 0.000000 5.106237 7.253058 5.039355 5.446321 6.450364 4.389130 5.766566 2.844869 5.205236 5.895982 6.443834 2.450012 5.147068 2.451820 6.449066 6.655412 7.125894 1.414933 6.338511 1.413099 7.431670 0.000000 4.988999 10.372337 5.220990 6.663717 5.798759 4.389838 7.841731 5.200717 2.849535 9.053196 8.040643 5.261500 2.448270 6.348865 2.451720 10.204377 9.352914 6.433272 1.414240 7.348973 1.413447 7.391955 0.000000 3.400154 5.087271 1.096550 2.240432 2.248883 2.206632 2.785794 2.778223 2.883998 4.061435 2.854961 2.978655 4.137682 3.893746 3.072312 5.013496 4.135805 4.173488 5.189184 4.871988 4.382045 4.992148 5.293664 0.000000 2.463709 4.923603 2.230953 1.094546 2.232965 2.779073 2.192792 3.280787 4.213642 2.686358 3.495611 4.422882 5.273187 3.276533 4.826405 4.093411 4.641966 5.317248 6.565160 4.412513 6.212866 5.318745 6.970238 3.112604 0.000000 2.516629 6.274939 2.242802 2.250128 1.092638 2.854957 3.526532 4.227447 3.494528 4.589102 4.185346 5.250832 4.759139 4.822662 3.419955 5.840555 5.539874 6.517239 5.693521 6.179924 4.634639 6.919461 5.646713 3.145948 2.475855 0.000000 3.918312 5.170353 2.262492 2.273712 1.095101 3.584624 2.853755 4.751450 4.151251 4.170006 2.875120 5.389444 5.567108 5.565842 3.752943 5.122951 4.179108 6.614708 6.438000 6.762660 4.952133 7.224888 6.185694 2.552127 3.135214 1.852976 0.000000 0.990720 8.111217 3.246565 3.840017 3.702770 2.030337 5.280489 2.866932 2.447690 6.015048 6.243946 4.113744 2.760622 3.126618 3.452935 7.397749 7.576397 5.202420 3.884216 4.462312 4.406905 5.350042 4.587618 4.148934 3.424896 3.231961 4.728120 0.000000 4.794183 3.425962 4.134065 2.749177 4.190517 4.891377 2.187944 4.800774 6.394714 1.095727 3.423793 5.611610 7.395783 4.409147 7.027748 2.175182 3.851019 6.029756 8.748462 4.933741 8.439500 5.729574 9.214942 4.566374 2.449771 4.683568 4.689118 5.704922 0.000000 5.253088 3.422120 2.940002 2.818244 2.887498 4.439903 2.198916 4.969658 5.183683 3.429131 1.096153 5.122899 6.517072 5.777541 4.994232 3.853533 2.167186 6.034332 7.478935 6.603374 6.192417 6.721498 7.343860 2.428787 3.887853 3.956502 2.366780 6.147840 4.360460 0.000000 4.195697 6.966424 3.218167 4.458843 4.693313 2.770560 5.027723 2.181653 2.804417 5.942371 5.199210 1.096903 3.123930 3.436456 3.590648 6.816612 6.204643 2.174320 4.081423 3.916507 4.441811 3.441170 4.657671 2.731622 4.898657 5.276189 5.194365 4.479918 6.221975 4.892059 0.000000 3.225331 9.112168 4.214029 5.375357 5.313938 2.744074 6.560168 2.664159 2.181346 7.384763 7.212149 3.011138 1.096703 3.367439 3.435139 8.602334 8.459274 3.902585 2.173871 4.181302 3.913721 4.414300 3.439171 4.534759 5.292618 5.248112 6.154342 2.730146 7.255823 6.951949 3.168545 0.000000 2.377821 6.894096 3.583195 3.553219 4.449381 2.754104 4.508949 2.165360 4.024814 4.687212 5.704674 3.427857 4.318970 1.094425 5.273660 5.951320 6.749854 3.916586 5.697945 2.186241 6.453016 3.447448 6.637312 4.297786 2.856123 4.468969 5.492121 2.702697 4.138515 6.029445 4.334058 3.752510 0.000000 3.544120 7.341773 2.552386 3.834749 2.660145 2.801681 4.862298 4.136681 2.175901 6.211453 4.911029 4.512767 3.433581 5.352881 1.093738 7.283639 6.255928 5.914168 3.916887 6.579686 2.173870 6.822102 3.439907 2.645957 4.465398 2.818498 2.789188 3.870333 6.575032 4.157192 3.974535 4.342006 5.508461 0.000000 7.160362 2.090352 5.966714 4.707650 6.013600 6.974348 3.448921 6.729502 8.396389 2.183897 3.854869 7.156912 9.452813 6.443951 8.885453 1.096282 3.300299 7.314363 10.774323 6.622362 10.278486 7.060804 11.151860 6.018790 4.796702 6.720732 6.142501 8.098953 2.514295 4.948845 7.653720 9.345027 6.412779 8.304476 0.000000 7.450974 2.090119 5.234819 4.737227 5.218761 6.667507 3.448334 6.834592 7.543215 3.852304 2.182526 6.786139 8.800040 7.396554 7.442018 3.299707 1.096424 7.307935 9.804574 7.882695 8.601412 7.843823 9.720134 4.670514 5.623937 6.247797 4.686900 8.391888 4.946599 2.501221 6.654791 9.109107 7.704876 6.632194 4.171843 0.000000 5.924049 7.525395 5.213347 6.027492 6.729051 4.745347 6.239255 3.448171 5.091060 6.702258 6.469148 2.174926 5.025215 3.918120 6.057516 7.311317 7.106002 1.095911 5.938996 3.437408 6.828546 2.180570 6.784715 4.748037 6.273087 7.360376 7.276336 6.167938 6.871161 6.467625 2.498751 4.583709 5.012458 6.454279 7.901911 7.559466 0.000000 5.186972 11.125699 5.995381 7.353214 6.869148 4.730450 8.570015 5.011966 3.453070 9.577329 8.999960 5.029001 2.175137 5.862127 3.918881 10.774879 10.284418 5.880902 1.095712 6.605431 3.437607 6.619679 2.180583 6.161704 7.418228 6.688723 7.506241 4.537128 9.553996 8.497609 4.728418 2.498540 6.204790 5.012588 11.605162 10.777868 6.238653 0.000000 4.820069 7.482595 5.464855 5.412658 6.581477 4.747817 5.852433 3.445646 5.862425 5.641393 6.906624 3.915762 5.846689 2.176690 7.197375 6.534536 7.611867 3.437508 7.149374 1.096094 8.290226 2.178493 8.276543 5.812238 4.866616 6.822987 7.514035 5.032211 5.081395 7.390148 5.012590 5.002991 2.517344 7.513634 6.727557 8.524131 4.345914 7.418532 0.000000 5.404377 9.716162 4.965682 6.315931 5.106013 4.764296 7.346609 5.921065 3.447895 8.701128 7.274648 6.031635 3.913180 7.187602 2.175326 9.746861 8.548946 7.351934 3.436558 8.327744 1.095880 8.405546 2.177871 4.924988 6.859060 5.028809 5.123789 5.319466 9.048613 6.400130 5.278300 5.009546 7.405892 2.499307 10.778572 8.765306 7.693119 4.345314 9.296060 0.000000 6.168489 7.781598 6.091018 6.420169 7.492715 5.484777 6.602993 3.940638 6.269577 6.583717 7.238093 3.443438 6.129063 3.445865 7.505153 7.193413 7.773361 2.182531 7.252913 2.181931 8.444658 1.095769 8.341664 5.988968 6.273785 7.984803 8.241983 6.387390 6.396768 7.575628 4.345929 5.345337 4.356039 7.886350 7.479358 8.459137 2.514820 7.438791 2.513811 9.416952 0.000000 6.039517 11.387544 6.286732 7.729725 6.800540 5.485237 8.893990 6.263923 3.945207 10.126678 9.033494 6.248603 3.442325 7.396659 3.444943 11.262477 10.329330 7.355431 2.182292 8.352270 2.181570 8.340232 1.095674 6.317553 8.047420 6.615883 7.117519 5.582839 10.303468 8.284917 5.597106 4.344829 7.687485 4.344687 12.222318 10.640704 7.621296 2.515932 9.271495 2.511916 9.249433 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H19NO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.048232"
                                 y3="-0.181095"
                                 z3="2.091577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-5.397456"
                                 y3="-0.6790"
                                 z3="-0.929868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.177843"
                                 y3="-0.956541"
                                 z3="0.166846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.480103"
                                 y3="-0.917905"
                                 z3="0.994489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.609311"
                                 y3="-2.195141"
                                 z3="0.94178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.022505"
                                 y3="-0.100702"
                                 z3="0.601874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.808926"
                                 y3="-0.850385"
                                 z3="0.322057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.757975"
                                 y3="1.355279"
                                 z3="0.156239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.368229"
                                 y3="-0.643293"
                                 z3="0.076129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.84947"
                                 y3="-0.050504"
                                 z3="0.863858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.110438"
                                 y3="-1.562783"
                                 z3="-0.870837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.915213"
                                 y3="1.727799"
                                 z3="-1.203517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.514888"
                                 y3="0.195668"
                                 z3="0.114084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.284809"
                                 y3="2.317097"
                                 z3="1.07984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.52437"
                                 y3="-1.985357"
                                 z3="-0.351658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.103115"
                                 y3="0.004639"
                                 z3="0.21735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.392213"
                                 y3="-1.448607"
                                 z3="-1.448635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.609318"
                                 y3="3.038289"
                                 z3="-1.629315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.784311"
                                 y3="-0.2958"
                                 z3="-0.259582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.017442"
                                 y3="3.631554"
                                 z3="0.65564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.791983"
                                 y3="-2.476079"
                                 z3="-0.735758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.141976"
                                 y3="3.997396"
                                 z3="-0.699939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.927774"
                                 y3="-1.636161"
                                 z3="-0.687279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.318441"
                                 y3="-0.968575"
                                 z3="-0.920586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.403914"
                                 y3="-0.358273"
                                 z3="1.932059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.052752"
                                 y3="-2.431384"
                                 z3="1.851884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.997046"
                                 y3="-3.054276"
                                 z3="0.38429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.967064"
                                 y3="0.03273"
                                 z3="2.394155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.683168"
                                 y3="0.526783"
                                 z3="1.780209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.363794"
                                 y3="-2.205432"
                                 z3="-1.351542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.290636"
                                 y3="0.995266"
                                 z3="-1.928533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.407091"
                                 y3="1.244383"
                                 z3="0.416299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.159396"
                                 y3="2.024072"
                                 z3="2.126823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.65418"
                                 y3="-2.647323"
                                 z3="-0.380533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.914616"
                                 y3="0.618566"
                                 z3="0.625265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.639335"
                                 y3="-1.99283"
                                 z3="-2.367818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.736815"
                                 y3="3.312201"
                                 z3="-2.682756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.656587"
                                 y3="0.366427"
                                 z3="-0.22531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.380023"
                                 y3="4.367563"
                                 z3="1.382445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.894584"
                                 y3="-3.514906"
                                 z3="-1.069321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.094703"
                                 y3="5.015218"
                                 z3="-1.029687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.910821"
                                 y3="-2.019234"
                                 z3="-0.982872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 19 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.2307999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H19NO/c23-21(17-7-3-1-4-8-17,18-9-5-2-6-10-18)20-15-19(20)16-11-13-22-14-12-16/h1-14,19-20,23H,15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,18,20,19,21,12,14,13,15,10,11,16,17,5,7,8,9,4,3,6,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,22.2/rA:42ON2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s1s3;s4;s6;s6;s7;s7;s8;s9;s8;s9;s2s10;s2s11;s12;s13;s14;s15;s18s20;s19s21;s3;s4;s5;s5;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3907207 0.1726295 0.1387739</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= 15576 NPrTT= 79941 LenC2= 13740 LenP2D= 43695.</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= 268 RedAO= T EigKep= 7.62D-04 NBF= 268</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268</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= 262 262 262 262 262 MxSgAt= 42 MxSgA2= 42.</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">-939.996029217371</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.098209620582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102180403211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.271831112014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.173621491433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.288008181987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016177069973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.298463606059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010455424072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.300101867385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001638261326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.300137313855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035446470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.300143621485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006307631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.299856389644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000287231841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.299856787774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000398129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.299856817146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.299857219427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000402281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.299857229933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.299857230458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.299857230697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.299857230743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</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">-940.299857231</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.354480703426e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.738444395188e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.086239147541e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=659645267.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      237766 IEndB=      237766 NGot=   939524096 MDV=   289611250</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   289611250 LenY=   289538985</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  36046 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 939523404 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=659419918.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 4.32D+02 6.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.21D+02 1.47D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 7.48D-01 8.98D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 7.72D-04 3.70D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">88 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 1.46D-07 4.35D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 8.50D-12 2.39D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 3.08D-15 3.68D-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 606 with 129 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 224.47 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">267.784 -27.348 228.766 -6.545 18.530 176.862</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">442.222 -59.366 432.983 -19.334 61.749 374.760</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">PT4961.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-28T03:37:23.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-18.77145 -13.98813 -9.98162 -9.92960 -9.92873 -9.92796 -9.92620 -9.92019 -9.91763 -9.91734 -9.91677 -9.91639 -9.91586 -9.91569 -9.91411 -9.90873 -9.90854 -9.90798 -9.90755 -9.90714 -9.90708 -9.90566 -9.90383 -0.94095 -0.85413 -0.80264 -0.78790 -0.77732 -0.72895 -0.71225 -0.68568 -0.68460 -0.67961 -0.67486 -0.62893 -0.58773 -0.56491 -0.56019 -0.55447 -0.54624 -0.53571 -0.52169 -0.51293 -0.48776 -0.47204 -0.46088 -0.44559 -0.43823 -0.42093 -0.41698 -0.41346 -0.40332 -0.39850 -0.39557 -0.39219 -0.38382 -0.37821 -0.37572 -0.37402 -0.35188 -0.34660 -0.33847 -0.33034 -0.32740 -0.32161 -0.31395 -0.31121 -0.31000 -0.30373 -0.29659 -0.28618 -0.26718 -0.24128 -0.23811 -0.23301 -0.23060 -0.22637 -0.22305 -0.21932 -0.19353</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="188">-0.05656 -0.05292 -0.05101 -0.04301 -0.04097 -0.03693 0.04249 0.06637 0.07115 0.07568 0.08616 0.09032 0.09220 0.09734 0.10720 0.11720 0.12125 0.12466 0.12631 0.13097 0.13352 0.13701 0.14407 0.14712 0.15188 0.15365 0.15532 0.15830 0.17152 0.17839 0.18749 0.19080 0.19670 0.20154 0.20657 0.21371 0.21917 0.22493 0.23626 0.23769 0.24809 0.25322 0.25732 0.26677 0.27025 0.27445 0.27881 0.28179 0.28504 0.28572 0.29310 0.30244 0.31272 0.31609 0.31971 0.32842 0.32982 0.33532 0.33940 0.34396 0.34737 0.35541 0.35720 0.36021 0.36363 0.36620 0.36926 0.37044 0.37895 0.38151 0.38792 0.39038 0.39653 0.39990 0.40167 0.40735 0.41239 0.41638 0.42232 0.42626 0.43508 0.43657 0.43869 0.44859 0.45445 0.46544 0.47412 0.48111 0.48365 0.49133 0.49633 0.50463 0.52177 0.53059 0.53686 0.55028 0.56631 0.57576 0.58677 0.59672 0.60208 0.60441 0.62023 0.62235 0.62390 0.63517 0.64099 0.64500 0.65039 0.65956 0.66482 0.67261 0.68474 0.68826 0.71370 0.72180 0.73883 0.76508 0.80445 0.81417 0.83698 0.84448 0.85363 0.88122 0.88808 0.90996 0.91302 0.92731 0.92796 0.93903 0.95323 0.95500 0.97123 0.98431 0.98827 1.00329 1.02190 1.02886 1.04189 1.05558 1.06026 1.08318 1.10545 1.12329 1.13522 1.14900 1.17235 1.17936 1.19195 1.20179 1.22059 1.25963 1.27429 1.28960 1.30059 1.31674 1.34573 1.38005 1.39659 1.44158 1.46825 1.50096 1.50604 1.53071 1.80419 22.28905 22.35714 22.39451 22.51852 22.53247 22.54379 22.54882 22.56009 22.56023 22.59719 22.63304 22.64577 22.67101 22.67777 22.68310 22.69082 22.70136 22.73228 22.74956 22.77582 22.78238 31.51924 41.57162</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.475896 -0.008164 -0.244135 -0.340207 -0.562808 0.031725 0.583170 0.388845 0.331154 -0.371406 -0.363248 -0.377516 -0.389079 -0.423991 -0.382610 -0.346061 -0.361018 -0.238678 -0.243213 -0.224549 -0.248072 -0.243891 -0.240817 0.276326 0.262268 0.265890 0.248021 0.355905 0.230224 0.222408 0.247458 0.267101 0.273089 0.260077 0.236111 0.234108 0.226178 0.230611 0.225072 0.228344 0.228841 0.232433</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">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="23">-0.119992 -0.008164 0.032192 -0.077939 -0.048896 0.031725 0.583170 0.388845 0.331154 -0.141183 -0.140840 -0.130058 -0.121979 -0.150902 -0.122533 -0.109950 -0.126910 -0.012500 -0.012601 0.000523 -0.019727 -0.015051 -0.008384</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.98821295e+00 5.41741779e-02 2.03657516e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.67783675e+02 -2.73475157e+01 2.28765545e+02 -6.54470316e+00 1.85297693e+01 1.76862320e+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">-9.3162 -3.6328 -0.0007 -0.0006 0.0002 3.8586 17.3037 25.3528 34.6226</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="120">16.1874 25.3097 34.6053 42.7892 48.2026 73.7536 91.7349 117.2889 180.7036 188.2455 206.4702 229.6107 246.6042 260.6803 292.2276 305.1421 323.2754 369.7259 371.9602 399.3036 401.5302 406.9578 411.0222 514.4663 531.4069 557.0381 562.9971 615.6390 617.2429 625.3224 630.1532 662.5292 691.0718 707.4890 709.5022 746.9740 758.2863 768.9604 776.0162 810.7800 840.7819 857.3201 861.8099 872.8627 885.9749 894.3694 926.2989 930.0446 940.7128 957.0025 960.5201 966.5409 973.5154 977.2927 983.2236 984.9209 990.3327 991.1976 999.5417 1000.1400 1027.3319 1029.0898 1050.7451 1061.4020 1073.2792 1080.3935 1085.5289 1090.5335 1093.9939 1134.3676 1166.0547 1171.4939 1173.7946 1183.4850 1190.2241 1191.0866 1210.1359 1221.5318 1234.3024 1268.8744 1300.0616 1310.9391 1318.0560 1326.4428 1343.8810 1375.8902 1380.6862 1397.8381 1412.5118 1432.9611 1436.7209 1446.5591 1473.6632 1477.9446 1479.8794 1549.6240 1587.1232 1591.5281 1592.1300 1609.0816 1611.3397 3094.6425 3116.2516 3118.4158 3118.7508 3120.9060 3123.6308 3127.0080 3129.3696 3139.4041 3140.1904 3141.8102 3142.6655 3150.6940 3154.1664 3158.2384 3165.5041 3169.4194 3209.0765 3564.3981</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">4.2337 3.7980 5.3166 4.3398 4.2409 4.6572 5.1158 4.2924 3.8166 5.6312 4.5427 1.2810 4.1274 3.4273 4.9308 4.7737 5.1752 3.0130 2.7635 4.2025 2.8473 2.8779 4.6370 3.4905 3.3653 4.1116 3.0855 6.2589 6.3741 4.3760 4.4032 6.9756 4.5340 1.7213 1.8016 3.0821 2.2627 2.4478 2.0242 1.8939 2.0492 1.2725 1.2510 1.3210 3.3240 3.0803 1.9228 1.4154 2.1433 1.5887 4.3424 2.0032 1.5316 2.8466 1.4996 1.5562 4.8023 5.0519 1.3353 1.3158 2.2122 2.0539 1.6307 2.0549 1.3902 1.5256 1.5730 1.1999 1.3816 1.6181 2.2407 1.1178 1.0841 1.2618 1.4569 1.3960 2.7941 1.3661 1.4539 1.4618 3.9481 1.3601 1.3716 2.1061 1.4265 7.9485 8.9927 1.9492 1.6463 2.2174 2.1683 1.5457 2.2466 2.2311 2.2269 6.6349 6.0586 5.9065 6.1185 6.0606 6.1177 1.0566 1.0890 1.0867 1.0862 1.0861 1.0877 1.0872 1.0874 1.0896 1.0927 1.0959 1.0930 1.0983 1.0950 1.0961 1.1001 1.0987 1.1142 1.0664</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0007 0.0014 0.0038 0.0047 0.0058 0.0149 0.0254 0.0348 0.0734 0.1176 0.1141 0.0398 0.1479 0.1372 0.2481 0.2619 0.3187 0.2427 0.2253 0.3948 0.2705 0.2808 0.4615 0.5443 0.5599 0.7517 0.5762 1.3976 1.4308 1.0082 1.0302 1.8040 1.2758 0.5076 0.5343 1.0132 0.7665 0.8528 0.7182 0.7335 0.8535 0.5510 0.5474 0.5930 1.5373 1.4517 0.9720 0.7213 1.1175 0.8573 2.3605 1.1026 0.8552 1.6019 0.8542 0.8894 2.7750 2.9243 0.7860 0.7755 1.3756 1.2815 1.0607 1.3640 0.9435 1.0492 1.0921 0.8407 0.9742 1.2268 1.7950 0.9038 0.8800 1.0413 1.2160 1.1669 2.4108 1.2010 1.3051 1.3867 3.9315 1.3772 1.4039 2.1833 1.5179 8.8655 10.1002 2.2440 1.9353 2.6826 2.6370 1.9057 2.8746 2.8713 2.8735 9.3872 8.9917 8.8147 9.1381 9.2453 9.3586 5.9621 6.2307 6.2263 6.2245 6.2330 6.2527 6.2637 6.2743 6.3272 6.3486 6.3737 6.3599 6.4234 6.4186 6.4416 6.4949 6.5024 6.7604 7.9823</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">0.0869 0.1627 0.1938 0.9949 0.6535 0.1733 0.6036 0.6427 0.5530 1.6320 9.3085 116.8152 0.2693 14.8930 0.7117 7.7775 3.5264 1.8434 0.8876 2.0626 0.0808 1.4238 0.5376 9.6760 29.6275 6.4793 16.5850 0.3021 0.0208 13.6205 10.4312 0.4296 4.2579 49.1272 53.4668 1.3068 42.9698 13.1062 46.0297 51.6051 6.0653 0.3112 0.7650 0.5305 41.2257 24.4119 11.0911 1.6500 15.1692 2.6446 3.9192 0.3958 0.0783 22.1250 4.4225 1.9568 0.7836 0.9660 0.9248 0.3615 6.4065 9.0681 30.2987 4.5774 26.1728 6.0238 1.1430 7.9576 6.8104 28.6127 4.1808 0.8405 0.0910 7.6710 8.5225 4.5865 17.5414 12.1594 4.9321 52.1038 27.9181 2.7298 0.4825 16.1586 21.0956 0.8921 0.5980 3.1548 9.9627 13.9880 13.0948 12.0502 19.1858 9.0928 21.3578 12.7317 8.3845 92.1246 37.7229 3.9605 2.5005 12.8110 3.4661 12.1304 5.6701 3.0710 16.9797 1.9711 0.9883 0.4268 25.5677 45.6339 21.8613 8.0991 21.2169 30.6766 21.8695 15.1558 3.9819 10.2218</array>
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</module>
