<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000215989</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Nov-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-5.55443"
                        y3="-0.37093"
                        z3="-1.07825"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.10927"
                        y3="0.07094"
                        z3="0.13417"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.89398"
                        y3="0.73249"
                        z3="-0.95527"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.73961"
                        y3="-1.2108"
                        z3="0.58135"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.32589"
                        y3="1.01675"
                        z3="-0.4731"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.16987"
                        y3="-0.94698"
                        z3="1.07989"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.01781"
                        y3="-0.26727"
                        z3="-0.00133"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.69194"
                        y3="0.10694"
                        z3="0.0373"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.63941"
                        y3="0.46114"
                        z3="0.02492"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.13434"
                        y3="0.33046"
                        z3="0.03583"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.04279"
                        y3="1.11251"
                        z3="-0.71851"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.10827"
                        y3="-0.78629"
                        z3="0.79011"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.34518"
                        y3="1.21736"
                        z3="-0.71078"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.49467"
                        y3="-0.66602"
                        z3="0.78759"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.27104"
                        y3="-0.80945"
                        z3="-0.57923"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.19015"
                        y3="0.74634"
                        z3="1.42517"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.91395"
                        y3="0.10591"
                        z3="-1.87387"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.39959"
                        y3="1.69465"
                        z3="-1.2255"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.13458"
                        y3="-1.64201"
                        z3="1.41263"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.75006"
                        y3="-1.96142"
                        z3="-0.23919"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.29561"
                        y3="1.75041"
                        z3="0.35804"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.90204"
                        y3="1.4917"
                        z3="-1.28807"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.63263"
                        y3="-1.90012"
                        z3="1.39452"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.13226"
                        y3="-0.30375"
                        z3="1.98257"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.17294"
                        y3="-0.95435"
                        z3="-0.85462"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.02456"
                        y3="-0.03527"
                        z3="0.39314"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.94188"
                        y3="1.31488"
                        z3="-0.64141"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.62727"
                        y3="1.82445"
                        z3="-1.2988"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.35857"
                        y3="-1.56294"
                        z3="1.39325"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.82135"
                        y3="2.0037"
                        z3="-1.29753"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.08949"
                        y3="-1.35902"
                        z3="1.38223"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.42522"
                        y3="-1.60566"
                        z3="0.16618"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.68071"
                        y3="-1.19672"
                        z3="-1.42839"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.28317"
                        y3="0.84452"
                        z3="1.39238"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.94768"
                        y3="-0.04711"
                        z3="2.13856"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.77994"
                        y3="1.68088"
                        z3="1.82454"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.05726"
                        y3="-1.1308"
                        z3="-1.4206"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
               </bondArray>
               <formula concise="C14H21NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.15589999999992</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/C14H21NO/c1-12(11-16)13-5-7-14(8-6-13)15-9-3-2-4-10-15/h5-8,12,16H,2-4,9-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,7,5,6,13,14,11,12,3,4,15,9,10,8,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,13.3,14.3/rA:37ONCCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;;s9;s8;s8;s10s11;s10s12;s1s9;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s11;s12;s13;s14;s15;s15;s16;s16;s16;s1;/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-28524.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=000215989.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=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=-1,11=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">000215989</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">15 37 3 4 8 5 17 18 6 19 20 7 21 22 7 23 24 25 26 11 12 10 15 16 27 13 14 13 28 14 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4451 0.9734 1.4968 1.4967 1.4211 1.5374 1.1121 1.115 1.5375 1.1149 1.1121 1.533 1.109 1.1053 1.533 1.1053 1.109 1.1065 1.1059 1.4156 1.416 1.5108 1.5422 1.5315 1.1244 1.4024 1.4026 1.3919 1.0887 1.3916 1.0885 1.0906 1.0898 1.1015 1.1043 1.0979 1.0942 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">15 3 3 4 2 2 2 5 5 17 2 2 2 6 6 19 3 3 3 7 7 21 4 4 4 7 7 23 5 5 5 6 6 25 2 2 11 10 10 10 15 15 16 9 9 13 8 8 13 8 8 14 10 10 11 10 10 12 1 1 1 9 9 32 9 9 9 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">37 4 8 8 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 7 23 24 23 24 24 6 25 26 25 26 26 11 12 12 15 16 27 16 27 27 13 14 14 13 28 28 14 29 29 11 30 30 12 31 31 9 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">110.0799 112.0355 117.5207 117.5225 109.983 111.1982 108.9872 110.2724 109.2344 107.0951 109.9814 108.9924 111.1932 109.2341 110.2624 107.1074 111.2255 109.385 109.4934 109.62 110.5823 106.4116 111.2198 109.5008 109.3839 110.5819 109.6129 106.419 109.8023 110.2475 110.1793 110.2508 110.1807 106.1247 120.7811 120.758 118.2188 109.8517 111.5778 109.7515 111.3661 106.4528 107.6793 120.1351 121.3098 118.5548 120.5181 120.1947 119.2781 120.4997 120.1534 119.3359 121.093 119.7832 119.1238 121.1129 119.6898 119.1972 104.418 109.1908 108.3981 112.8153 111.7905 109.9792 110.3264 112.4195 110.9396 107.7528 107.8937 107.3267</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="103">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">37 37 37 4 4 4 8 8 8 3 3 3 8 8 8 3 3 4 4 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 2 2 12 12 2 2 11 11 15 15 16 16 27 27 10 10 10 16 16 16 27 27 27 10 10 10 15 15 15 27 27 27 9 9 14 14 9 9 13 13 8 8 28 28 8 8 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">15 15 15 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="103">9 32 33 5 17 18 5 17 18 6 19 20 6 19 20 11 12 11 12 7 21 22 7 21 22 7 21 22 7 23 24 7 23 24 7 23 24 6 25 26 6 25 26 6 25 26 5 25 26 5 25 26 5 25 26 13 28 13 28 14 29 14 29 13 14 13 14 13 14 1 32 33 1 32 33 1 32 33 34 35 36 34 35 36 34 35 36 11 30 11 30 12 31 12 31 10 30 10 30 10 31 10 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="103">-175.6808 -54.7894 65.0151 -58.4492 63.9945 -178.1735 160.9265 -76.6299 41.2022 58.4558 178.182 -63.9706 -160.9206 -41.1944 76.653 -23.5126 162.2405 -161.9756 23.7775 56.6741 -64.5592 179.1913 -66.3152 172.4516 56.202 176.2479 55.0147 -61.2349 -56.6863 -179.2042 64.5337 -176.2653 61.2167 -55.0454 66.2889 -56.2291 -172.4912 -55.3537 66.31 -176.8857 65.7419 -172.5944 -55.79 -177.2403 -55.5766 61.2278 55.358 -66.3037 176.889 177.2498 55.5881 -61.2192 -65.7279 172.6104 55.8032 -174.0732 4.8192 0.3166 179.209 173.9985 -4.7808 -0.3926 -179.172 117.2501 -62.9823 -118.7412 61.0265 0.5333 -179.6991 -155.497 86.0547 -38.5132 80.3711 -38.0772 -162.6451 -36.7296 -155.1779 80.2542 179.5916 -60.1053 60.0817 -57.2575 63.0456 -176.7674 59.0954 179.3985 -60.4145 -179.7941 0.159 0.432 -179.6149 179.7196 -0.3637 -0.5092 179.4075 -0.3454 179.7012 -179.2479 0.7987 0.4995 -179.4176 179.2888 -0.6283</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">221</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 9591 NPrTT= 47985 LenC2= 8480 LenP2D= 27665.</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= 202 RedAO= T EigKep= 5.22D-04 NBF= 202</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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 27 out of a maximum of 221</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="105">0.00150 0.00322 0.00377 0.00414 0.00493 0.00560 0.00742 0.00963 0.01387 0.01508 0.01868 0.01935 0.02016 0.02046 0.02108 0.02118 0.02139 0.02167 0.02198 0.02608 0.03919 0.04001 0.04249 0.04569 0.04708 0.04925 0.04978 0.05460 0.05489 0.05572 0.05611 0.05749 0.05809 0.06018 0.06087 0.06726 0.07815 0.07869 0.08089 0.08312 0.08986 0.09112 0.09410 0.11399 0.11934 0.12713 0.13537 0.14083 0.15433 0.15595 0.15762 0.15891 0.16012 0.16033 0.16112 0.16355 0.16396 0.16858 0.17931 0.21717 0.22041 0.22326 0.22692 0.22905 0.24252 0.24934 0.27312 0.27657 0.28097 0.28279 0.28371 0.29017 0.30481 0.31072 0.31269 0.31617 0.32062 0.32364 0.32381 0.32576 0.32704 0.32812 0.32989 0.33046 0.33104 0.33168 0.33223 0.33698 0.34107 0.34250 0.34596 0.34767 0.34808 0.34826 0.36076 0.39593 0.40244 0.40631 0.42762 0.43904 0.45446 0.46106 0.48131 0.52187 0.55760</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.32495084D-07.</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">0.00129732 0.00000094</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000066 0.00000036</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="211">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="211">2.78689 1.87012 2.79209 2.80522 2.68426 2.91971 2.11381 2.08530 2.91385 2.07965 2.11289 2.91753 2.09293 2.09201 2.91860 2.09199 2.09261 2.09780 2.09023 2.69726 2.70177 2.89003 2.91805 2.92597 2.09414 2.67379 2.68530 2.66776 2.06689 2.65747 2.06913 2.07461 2.07319 2.10193 2.09865 2.08482 2.09114 2.08734 1.90924 1.98361 2.07995 2.08115 1.94440 1.93832 1.89659 1.90907 1.89750 1.87620 1.95203 1.91122 1.91366 1.92031 1.89855 1.86605 1.95064 1.89599 1.89862 1.90672 1.93381 1.87619 1.92714 1.90413 1.90526 1.93325 1.91308 1.88018 1.91235 1.91351 1.92821 1.90898 1.93304 1.86719 2.13268 2.10876 2.04109 1.91788 1.97688 1.88897 1.93638 1.85490 1.88383 2.11633 2.12688 2.03982 2.11172 2.10220 2.06905 2.11689 2.09372 2.07193 2.13057 2.07898 2.07359 2.12621 2.08987 2.06676 1.87378 1.93265 1.93421 1.91689 1.91068 1.89560 1.91982 1.94257 1.93180 1.88423 1.90329 1.88083 3.12884 -1.06185 1.04300 -0.94085 1.19196 -3.03096 2.74549 -1.40488 0.65538 0.96693 3.10030 -1.14060 -2.71982 -0.58645 1.45583 0.11120 -2.99023 -2.45520 0.72655 0.93873 -1.16631 3.07952 -1.21087 2.96728 0.92992 3.02830 0.92326 -1.11410 -0.97124 -3.09977 1.13301 -3.09941 1.05525 -0.99516 1.14505 -0.98347 -3.03389 -0.95642 1.13877 -3.09081 1.14234 -3.04565 -0.99204 -3.07701 -0.98182 1.07179 0.96481 -1.13314 3.09631 3.07607 0.97812 -1.07561 -1.13475 3.05048 0.99675 -3.09318 0.07058 0.00973 -3.10969 3.10367 0.00105 0.00019 -3.10242 1.90642 -1.21593 -2.20025 0.96058 -0.11214 3.04868 -3.02168 1.15900 -0.92084 1.06182 -1.04070 -3.12053 -0.98167 -3.08418 1.11917 -3.13069 -1.04313 1.04806 -0.96423 1.12333 -3.06866 1.06146 -3.13417 -1.04298 -3.12041 0.01075 0.00287 3.13403 3.13039 -0.04043 0.00723 3.11960 -0.01155 3.14045 3.10829 -0.02290 -0.00885 -3.12159 3.09425 -0.01850</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="211">0.00003 -0.00003 -0.00010 -0.00017 -0.00041 0.00003 0.00000 0.00006 0.00006 0.00001 -0.00006 0.00004 -0.00004 0.00002 0.00005 -0.00002 -0.00001 -0.00005 0.00001 -0.00006 -0.00005 -0.00036 0.00004 0.00021 0.00000 -0.00003 0.00005 -0.00004 0.00002 -0.00011 0.00002 0.00000 -0.00002 -0.00006 0.00003 -0.00010 -0.00006 0.00000 -0.00004 0.00026 -0.00003 0.00038 0.00018 -0.00009 0.00016 -0.00009 0.00000 -0.00018 0.00001 0.00042 -0.00013 -0.00020 -0.00006 -0.00006 -0.00008 -0.00006 0.00006 0.00002 0.00002 0.00003 -0.00006 -0.00004 -0.00003 -0.00004 0.00013 0.00004 -0.00003 -0.00015 0.00013 -0.00020 0.00015 0.00009 -0.00030 0.00030 -0.00002 0.00035 -0.00008 0.00003 -0.00010 -0.00013 -0.00008 0.00015 -0.00005 -0.00010 0.00002 0.00006 -0.00008 -0.00001 0.00021 -0.00021 0.00004 0.00000 -0.00004 0.00007 0.00001 -0.00008 -0.00012 -0.00024 -0.00015 0.00023 0.00021 0.00008 -0.00003 -0.00035 0.00005 0.00022 0.00014 -0.00002 -0.00184 -0.00177 -0.00193 0.00053 0.00049 0.00032 -0.00069 -0.00074 -0.00090 -0.00043 -0.00038 -0.00028 0.00065 0.00071 0.00080 0.00047 0.00098 -0.00078 -0.00026 -0.00034 -0.00028 -0.00032 -0.00029 -0.00023 -0.00027 -0.00003 0.00003 -0.00001 0.00001 0.00013 0.00012 -0.00039 -0.00028 -0.00029 -0.00018 -0.00006 -0.00008 -0.00011 -0.00047 -0.00037 -0.00022 -0.00058 -0.00048 -0.00016 -0.00051 -0.00041 0.00032 0.00064 0.00056 0.00020 0.00052 0.00045 0.00031 0.00063 0.00055 0.00059 0.00070 0.00010 0.00021 -0.00078 -0.00050 -0.00028 0.00000 0.00138 0.00112 0.00146 0.00121 0.00133 0.00107 -0.00133 -0.00110 -0.00147 -0.00142 -0.00119 -0.00156 -0.00120 -0.00097 -0.00133 -0.00056 -0.00053 -0.00075 -0.00023 -0.00020 -0.00042 -0.00049 -0.00046 -0.00068 -0.00033 -0.00017 -0.00009 0.00007 0.00015 0.00022 -0.00010 -0.00003 0.00008 -0.00008 -0.00002 -0.00018 0.00029 0.00022 0.00002 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="211">0.00006 0.00000 -0.00006 -0.00015 -0.00042 0.00003 0.00000 0.00007 0.00004 0.00002 -0.00005 0.00007 -0.00005 0.00002 0.00008 -0.00002 -0.00002 -0.00005 0.00000 -0.00011 -0.00011 -0.00040 0.00011 0.00022 0.00000 -0.00003 0.00007 -0.00005 0.00003 -0.00012 0.00003 0.00000 -0.00002 -0.00007 0.00002 -0.00012 -0.00007 0.00000 -0.00002 0.00019 -0.00003 0.00025 0.00010 -0.00014 0.00016 -0.00007 0.00008 -0.00014 -0.00009 0.00040 -0.00017 -0.00010 -0.00003 -0.00001 -0.00005 -0.00011 0.00009 0.00002 0.00002 0.00003 -0.00005 -0.00003 -0.00007 -0.00005 0.00013 0.00006 0.00004 -0.00016 0.00012 -0.00023 0.00014 0.00008 -0.00027 0.00019 0.00007 0.00039 -0.00001 0.00003 -0.00013 -0.00021 -0.00009 0.00013 -0.00003 -0.00009 -0.00003 0.00007 -0.00004 -0.00004 0.00019 -0.00016 0.00003 0.00000 -0.00003 0.00006 0.00001 -0.00007 -0.00009 -0.00027 -0.00019 0.00023 0.00025 0.00007 -0.00005 -0.00037 0.00011 0.00023 0.00011 -0.00003 -0.00194 -0.00187 -0.00208 0.00023 0.00011 -0.00005 -0.00060 -0.00072 -0.00088 -0.00007 0.00003 0.00014 0.00067 0.00076 0.00088 0.00057 0.00112 -0.00028 0.00027 -0.00034 -0.00026 -0.00029 -0.00019 -0.00010 -0.00013 -0.00002 0.00006 0.00003 -0.00009 0.00002 0.00000 -0.00047 -0.00036 -0.00038 -0.00038 -0.00027 -0.00029 0.00009 -0.00027 -0.00020 -0.00007 -0.00043 -0.00035 0.00000 -0.00036 -0.00029 0.00017 0.00049 0.00045 0.00007 0.00039 0.00035 0.00020 0.00052 0.00048 0.00059 0.00063 0.00006 0.00010 -0.00072 -0.00041 -0.00018 0.00012 0.00084 0.00058 0.00097 0.00070 0.00087 0.00061 -0.00141 -0.00116 -0.00155 -0.00159 -0.00135 -0.00173 -0.00130 -0.00105 -0.00143 -0.00057 -0.00055 -0.00075 -0.00017 -0.00014 -0.00035 -0.00054 -0.00052 -0.00072 -0.00027 -0.00008 -0.00002 0.00017 0.00014 0.00013 -0.00011 -0.00013 0.00004 -0.00014 0.00000 -0.00019 0.00022 0.00023 -0.00008 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="211">2.78695 1.87011 2.79203 2.80507 2.68384 2.91974 2.11382 2.08536 2.91389 2.07967 2.11284 2.91760 2.09288 2.09203 2.91868 2.09197 2.09259 2.09774 2.09024 2.69715 2.70165 2.88963 2.91816 2.92618 2.09414 2.67376 2.68536 2.66771 2.06692 2.65735 2.06916 2.07461 2.07317 2.10186 2.09866 2.08470 2.09108 2.08734 1.90923 1.98380 2.07992 2.08141 1.94451 1.93818 1.89676 1.90900 1.89759 1.87606 1.95195 1.91162 1.91348 1.92021 1.89851 1.86603 1.95059 1.89589 1.89870 1.90674 1.93383 1.87623 1.92710 1.90410 1.90519 1.93320 1.91321 1.88024 1.91239 1.91334 1.92834 1.90875 1.93318 1.86728 2.13240 2.10895 2.04116 1.91826 1.97687 1.88900 1.93625 1.85469 1.88374 2.11645 2.12685 2.03973 2.11169 2.10227 2.06901 2.11685 2.09391 2.07177 2.13060 2.07898 2.07356 2.12626 2.08988 2.06669 1.87368 1.93239 1.93403 1.91712 1.91093 1.89568 1.91977 1.94221 1.93191 1.88446 1.90340 1.88080 3.12690 -1.06372 1.04092 -0.94062 1.19207 -3.03101 2.74489 -1.40560 0.65451 0.96685 3.10033 -1.14046 -2.71916 -0.58568 1.45671 0.11177 -2.98911 -2.45549 0.72682 0.93839 -1.16656 3.07923 -1.21106 2.96717 0.92979 3.02828 0.92332 -1.11406 -0.97133 -3.09975 1.13301 -3.09988 1.05489 -0.99554 1.14467 -0.98375 -3.03418 -0.95634 1.13849 -3.09101 1.14227 -3.04608 -0.99239 -3.07702 -0.98219 1.07150 0.96498 -1.13265 3.09676 3.07615 0.97851 -1.07526 -1.13455 3.05100 0.99723 -3.09259 0.07121 0.00979 -3.10959 3.10295 0.00064 0.00001 -3.10230 1.90727 -1.21536 -2.19928 0.96128 -0.11127 3.04929 -3.02309 1.15783 -0.92238 1.06022 -1.04204 -3.12226 -0.98297 -3.08523 1.11774 -3.13126 -1.04368 1.04731 -0.96439 1.12319 -3.06901 1.06091 -3.13469 -1.04370 -3.12068 0.01067 0.00285 3.13420 3.13053 -0.04030 0.00711 3.11947 -0.01151 3.14030 3.10829 -0.02309 -0.00862 -3.12136 3.09417 -0.01857</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000201 0.000028 0.005860 0.001298</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">-4.808463e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">15 37 3 4 8 5 17 18 6 19 20 7 21 22 7 23 24 25 26 11 12 10 15 16 27 13 14 13 28 14 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4748 0.9896 1.4775 1.4845 1.4204 1.545 1.1186 1.1035 1.5419 1.1005 1.1181 1.5439 1.1075 1.107 1.5445 1.107 1.1074 1.1101 1.1061 1.4273 1.4297 1.5293 1.5442 1.5484 1.1082 1.4149 1.421 1.4117 1.0938 1.4063 1.0949 1.0978 1.0971 1.1123 1.1106 1.1032 1.1066 1.1046</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">15 3 3 4 2 2 2 5 5 17 2 2 2 6 6 19 3 3 3 7 7 21 4 4 4 7 7 23 5 5 5 6 6 25 2 2 11 10 10 10 15 15 16 9 9 13 8 8 13 8 8 14 10 10 11 10 10 12 1 1 1 9 9 32 9 9 9 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">37 4 8 8 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 7 23 24 23 24 24 6 25 26 25 26 26 11 12 12 15 16 27 16 27 27 13 14 14 13 28 28 14 29 29 11 30 30 12 31 31 9 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">109.3917 113.6522 119.1725 119.2413 111.4061 111.0575 108.6668 109.3818 108.719 107.4984 111.8433 109.5047 109.6444 110.0254 108.7787 106.9165 111.7637 108.6325 108.7828 109.2472 110.799 107.4979 110.4173 109.0984 109.1633 110.7669 109.6114 107.7265 109.5695 109.636 110.4783 109.3765 110.7548 106.9823 122.1933 120.8233 116.9457 109.8863 113.267 108.2298 110.9464 106.2778 107.9356 121.2567 121.8615 116.8732 120.9926 120.4474 118.5481 121.289 119.9616 118.7126 122.0725 119.1169 118.808 121.8226 119.7405 118.4164 107.3595 110.7328 110.8223 109.8299 109.4737 108.61 109.9973 111.3012 110.6839 107.9586 109.0504 107.7634</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="102">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">37 37 37 4 4 4 8 8 8 3 3 3 8 8 8 3 3 4 4 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 2 2 12 12 2 2 11 11 15 15 16 16 27 27 10 10 10 16 16 16 27 27 27 10 10 10 15 15 15 27 27 27 9 9 14 14 9 9 13 13 8 8 28 28 8 8 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">15 15 15 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="102">9 32 33 5 17 18 5 17 18 6 19 20 6 19 20 11 12 11 12 7 21 22 7 21 22 7 21 22 7 23 24 7 23 24 7 23 24 6 25 26 6 25 26 6 25 26 5 25 26 5 25 26 5 25 26 13 28 13 28 14 29 14 29 13 14 13 14 13 14 1 32 33 1 32 33 1 32 33 34 35 36 34 35 36 34 35 36 11 30 11 30 12 31 12 31 10 30 10 30 10 31 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="102">179.2694 -60.8393 59.7594 -53.9068 68.2942 -173.6612 157.3051 -80.494 37.5506 55.4008 177.6342 -65.3518 -155.8344 -33.601 83.413 6.3713 -171.3278 -140.6727 41.6282 53.7852 -66.8245 176.4435 -69.3779 170.0125 53.2804 173.5087 52.8991 -63.833 -55.6481 -177.6035 64.9165 -177.583 60.4616 -57.0184 65.6065 -56.3489 -173.8289 -54.7991 65.2465 -177.0903 65.4514 -174.503 -56.8398 -176.2999 -56.2543 61.4089 55.2796 -64.9244 177.4056 176.2461 56.0421 -61.6279 -65.0166 174.7795 57.1095 -177.2261 4.0441 0.5575 -178.1724 177.8269 0.0601 0.0111 -177.7558 109.2301 -69.6678 -126.0648 55.0373 -6.4253 174.6768 -173.1293 66.4056 -52.7601 60.8376 -59.6275 -178.7933 -56.2456 -176.7106 64.1236 -179.3753 -59.7672 60.0495 -55.2461 64.362 -175.8213 60.8169 -179.5749 -59.7582 -178.7862 0.6159 0.1645 179.5666 179.3579 -2.3163 0.4141 178.7399 -0.6617 179.9344 178.0918 -1.3121 -0.5068 -178.854 177.2872</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.554426"
                                 y3="-0.370928"
                                 z3="-1.078249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.109271"
                                 y3="0.070938"
                                 z3="0.134168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.893977"
                                 y3="0.732493"
                                 z3="-0.955266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.739609"
                                 y3="-1.210799"
                                 z3="0.581352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.325888"
                                 y3="1.016746"
                                 z3="-0.473104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.16987"
                                 y3="-0.946977"
                                 z3="1.079889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.017814"
                                 y3="-0.267266"
                                 z3="-0.001331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.691936"
                                 y3="0.106943"
                                 z3="0.037299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.639409"
                                 y3="0.461141"
                                 z3="0.024918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.134344"
                                 y3="0.33046"
                                 z3="0.035831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.042787"
                                 y3="1.112513"
                                 z3="-0.718514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.108265"
                                 y3="-0.786293"
                                 z3="0.790109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.345184"
                                 y3="1.217357"
                                 z3="-0.71078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.494672"
                                 y3="-0.666017"
                                 z3="0.787592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.271043"
                                 y3="-0.809451"
                                 z3="-0.579226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.190146"
                                 y3="0.746342"
                                 z3="1.425165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.913951"
                                 y3="0.105907"
                                 z3="-1.873869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.399592"
                                 y3="1.694653"
                                 z3="-1.225501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.134583"
                                 y3="-1.642014"
                                 z3="1.412632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.750058"
                                 y3="-1.961424"
                                 z3="-0.239191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.295609"
                                 y3="1.750411"
                                 z3="0.358039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.902038"
                                 y3="1.491701"
                                 z3="-1.28807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.632632"
                                 y3="-1.90012"
                                 z3="1.394516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.132259"
                                 y3="-0.303754"
                                 z3="1.982567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.172936"
                                 y3="-0.954354"
                                 z3="-0.854616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.024561"
                                 y3="-0.035266"
                                 z3="0.393139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.941882"
                                 y3="1.314875"
                                 z3="-0.64141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.627271"
                                 y3="1.824449"
                                 z3="-1.298803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.358567"
                                 y3="-1.562939"
                                 z3="1.393251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.821353"
                                 y3="2.003699"
                                 z3="-1.297525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.08949"
                                 y3="-1.359019"
                                 z3="1.382228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.42522"
                                 y3="-1.605663"
                                 z3="0.166178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.680714"
                                 y3="-1.196724"
                                 z3="-1.42839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.283173"
                                 y3="0.844516"
                                 z3="1.392382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.947683"
                                 y3="-0.047111"
                                 z3="2.138555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.779944"
                                 y3="1.680879"
                                 z3="1.824536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.05726"
                                 y3="-1.130803"
                                 z3="-1.420599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                        </bondArray>
                        <formula concise="C14H21NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.15589999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H21NO/c1-12(11-16)13-5-7-14(8-6-13)15-9-3-2-4-10-15/h5-8,12,16H,2-4,9-11H2,1H3">
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                  <module cmlx:templateRef="l202.rotconst">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <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">16  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">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="202">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="202">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  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="202">1.13231 0.85952 0.94294 0.90567 1.04040 1.12867 1.28712 0.28007 0.39753 0.47262 1.15927 0.83094 0.81944 0.77621 0.93274 1.01970 1.08967 0.08578 0.18067 0.26736 1.17433 0.81421 0.73089 0.64018 0.87199 0.91258 0.84404 0.07274 0.17794 0.14019 1.17433 0.81421 0.73089 0.64033 0.88907 0.81491 0.92460 0.08228 0.11538 0.19281 1.17427 0.81423 0.72375 0.61927 0.86489 0.88630 0.91594 0.06811 0.14251 0.18221 1.17427 0.81423 0.72376 0.61909 0.86077 0.91546 0.89084 0.05810 0.17786 0.15684 1.17428 0.81427 0.72444 0.60825 0.89728 0.87754 0.89099 0.17884 0.10106 0.13707 1.17439 0.81403 0.76693 0.30301 0.83601 0.89062 0.85360 -0.11102 -0.06263 0.02893 1.17429 0.81402 0.72321 0.61428 0.87409 0.87595 0.88746 0.03790 0.13248 0.08075 1.17433 0.81398 0.75058 0.38899 0.90700 0.86676 0.83836 -0.15153 -0.11961 -0.01834 1.17428 0.81405 0.74500 0.52583 0.93146 0.86891 0.85098 0.10370 0.16554 0.20283 1.17428 0.81403 0.74364 0.53896 0.92747 0.88005 0.84446 0.08625 0.18032 0.21689 1.17437 0.81396 0.75048 0.55746 0.92942 0.86994 0.82826 0.15829 0.21329 0.22440 1.17434 0.81394 0.74877 0.54548 0.93112 0.87016 0.83380 0.12191 0.18545 0.21248 1.17444 0.81417 0.74879 0.61806 0.75203 0.90752 0.92354 0.06721 0.14508 0.21573 1.17423 0.81429 0.72734 0.68652 0.92723 0.92235 0.87103 0.22935 0.23885 0.14272 0.51284 0.28432 0.51529 0.28129 0.51548 0.28153 0.51288 0.28446 0.51109 0.28085 0.51466 0.28828 0.51471 0.28860 0.51109 0.28091 0.51427 0.29092 0.51574 0.26605 0.50694 0.26411 0.52127 0.26878 0.52142 0.26936 0.52015 0.24297 0.52114 0.25009 0.52078 0.29353 0.51887 0.26826 0.51207 0.24847 0.51723 0.27540 0.51448 0.25683 0.49953 0.16424</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.3283 -2.1016 -0.4993</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1760</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.7151 -92.3149 -97.2707</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.8224 -0.6482 -2.3714</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.0518 1.4520 -3.5038 8.8224 -0.6482 -2.3714</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">47.3165 -10.5000 -12.0737 -10.7459 -63.4696 -12.4787 3.0122 -8.5151 -8.2372 -14.3469</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6637.5104 -561.6693 -533.2444 405.3129 36.2315 52.4949 67.8568 -32.1071 79.7975 -1107.5367 -1174.7574 -163.2292 99.4724 5.6704 39.7273</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="-5.752912"
                                 y3="-0.624393"
                                 z3="-0.707158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.141638"
                                 y3="0.021314"
                                 z3="0.078676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.955694"
                                 y3="0.912525"
                                 z3="-0.773434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.774318"
                                 y3="-1.296371"
                                 z3="0.337583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.381276"
                                 y3="1.089201"
                                 z3="-0.204513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.182486"
                                 y3="-1.146688"
                                 z3="0.9477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.072469"
                                 y3="-0.269487"
                                 z3="0.040065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.725252"
                                 y3="0.111488"
                                 z3="0.02041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.687154"
                                 y3="0.470886"
                                 z3="-0.035377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.162681"
                                 y3="0.353297"
                                 z3="-0.00327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.054407"
                                 y3="0.93982"
                                 z3="-0.928854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.092952"
                                 y3="-0.596761"
                                 z3="0.954759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.352581"
                                 y3="1.055289"
                                 z3="-0.926806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.494139"
                                 y3="-0.479011"
                                 z3="0.934572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.305475"
                                 y3="-0.851438"
                                 z3="-0.538948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.297532"
                                 y3="0.884148"
                                 z3="1.326259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.019285"
                                 y3="0.520817"
                                 z3="-1.819258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.467349"
                                 y3="1.901049"
                                 z3="-0.818493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.133037"
                                 y3="-1.886115"
                                 z3="1.009946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.85568"
                                 y3="-1.868798"
                                 z3="-0.619411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.314235"
                                 y3="1.64226"
                                 z3="0.752699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.970959"
                                 y3="1.709465"
                                 z3="-0.906717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.627926"
                                 y3="-2.151281"
                                 z3="1.081487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.097418"
                                 y3="-0.679631"
                                 z3="1.948135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.232602"
                                 y3="-0.786397"
                                 z3="-0.929212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.069502"
                                 y3="-0.120083"
                                 z3="0.495114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.959549"
                                 y3="1.244703"
                                 z3="-0.780393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.622416"
                                 y3="1.483972"
                                 z3="-1.688827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.371688"
                                 y3="-1.21738"
                                 z3="1.727949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.831279"
                                 y3="1.703389"
                                 z3="-1.672502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.075125"
                                 y3="-1.028728"
                                 z3="1.68548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.117177"
                                 y3="-1.661419"
                                 z3="0.199744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.83569"
                                 y3="-1.135857"
                                 z3="-1.504218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.396284"
                                 y3="0.94175"
                                 z3="1.245259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.051713"
                                 y3="0.149571"
                                 z3="2.116512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.90762"
                                 y3="1.866755"
                                 z3="1.646467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.178773"
                                 y3="-1.452763"
                                 z3="-1.041526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                        </bondArray>
                        <formula concise="C14H21NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.15589999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H21NO/c1-12(11-16)13-5-7-14(8-6-13)15-9-3-2-4-10-15/h5-8,12,16H,2-4,9-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,7,5,6,13,14,11,12,3,4,15,9,10,8,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,13.3,14.3/rA:37ONCCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;;s9;s8;s8;s10s11;s10s12;s1s9;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s11;s12;s13;s14;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 7.959799 0.000000 8.843435 1.477510 0.000000 8.617232 1.484456 2.479209 0.000000 10.290327 2.497310 1.545046 2.926967 0.000000 10.085806 2.506888 2.950877 1.541942 2.523155 0.000000 10.856941 2.945475 2.557277 2.534661 1.543891 1.544459 0.000000 6.560296 1.420450 2.499344 2.506260 3.791177 3.794119 4.363923 0.000000 2.432752 5.847217 6.698299 6.709166 8.093854 8.094085 8.791179 4.427370 0.000000 3.786964 4.317880 5.206117 5.216468 6.588279 6.589039 7.262033 2.898135 1.529339 0.000000 6.018377 2.493051 2.905576 3.741968 4.389622 4.991593 5.251873 1.427329 3.875239 2.473093 0.000000 5.898973 2.478494 3.815605 3.015227 4.919867 4.310665 5.255982 1.429714 3.877954 2.470670 2.435322 0.000000 4.715134 3.780168 4.313368 4.915311 5.779271 6.244953 6.631073 2.470904 2.566399 1.414910 1.411720 2.802895 0.000000 4.566570 3.768522 4.965347 4.386821 6.186865 5.715771 6.630564 2.471857 2.579229 1.420997 2.807745 1.406271 2.416369 0.000000 1.474760 6.535168 7.476037 7.147709 8.907164 8.622226 9.413807 5.152506 1.544165 2.515930 4.729609 4.476759 3.536329 3.195868 0.000000 2.920380 6.615426 7.551080 7.466137 8.815158 8.728018 9.527963 5.246961 1.548354 2.570416 4.901837 4.473209 3.711917 3.141756 2.547807 0.000000 8.916262 2.149865 1.118582 2.830927 2.187574 3.433608 2.880490 2.968925 6.939816 5.493509 3.123922 4.316268 4.493923 5.380914 7.561375 7.972584 0.000000 8.600171 2.108176 1.103491 3.413831 2.167760 3.917886 3.497856 2.634614 6.366832 4.949475 2.599698 3.992320 3.913938 4.942804 7.316111 7.169216 1.791983 0.000000 8.168756 2.122645 3.419005 1.100505 3.921988 2.179648 3.492050 2.636562 6.365750 4.949218 4.008186 2.573034 4.955037 3.891276 6.702542 7.009038 3.818789 4.218716 0.000000 8.698511 2.137686 2.787379 1.118092 3.354003 2.176624 2.811913 2.978192 6.973083 5.522796 3.978846 3.576383 5.133638 4.823619 7.233508 7.907767 2.678929 3.795020 1.782503 0.000000 10.421916 2.793197 2.169614 3.343534 1.107530 2.798859 2.176589 3.969925 8.124986 6.647055 4.633268 4.947457 5.939535 6.186281 9.065665 8.664077 3.090225 2.438565 4.156107 4.041979 0.000000 10.976709 3.438882 2.171214 3.925375 1.107043 3.495449 2.196122 4.630240 8.789552 7.317392 4.976478 5.867450 6.357319 7.069460 9.630457 9.569339 2.460619 2.512479 4.965440 4.166643 1.785907 0.000000 10.643892 3.450713 3.952720 2.172585 3.495047 1.107034 2.196208 4.634315 8.789977 7.318603 5.874815 4.971849 7.076849 6.348051 9.171753 9.430670 4.259361 4.969849 2.509961 2.472591 3.820662 4.356144 0.000000 10.202090 2.794866 3.353421 2.173670 2.800578 1.107361 2.181667 3.964025 8.115268 6.638054 5.219734 4.307303 6.401384 5.686217 8.764914 8.561969 4.098377 4.119620 2.488894 3.090036 2.620545 3.823746 1.788371 0.000000 10.988952 3.349969 2.845156 2.812118 2.183532 2.180678 1.110107 4.692993 9.052168 7.539660 5.458345 5.652153 6.837869 6.986933 9.546280 9.934854 2.720250 3.857622 3.817986 2.630081 3.093638 2.509640 2.504287 3.095024 0.000000 11.894085 3.952408 3.517285 3.502386 2.191336 2.195355 1.106104 5.370287 9.788923 8.260830 6.271559 6.197930 7.647920 7.584894 10.452001 10.448668 3.882125 4.334287 4.345075 3.824764 2.500634 2.553268 2.558855 2.512664 1.781314 0.000000 2.591338 6.281654 6.923221 7.283673 8.362128 8.660126 9.194741 4.885982 1.108169 2.151107 4.028255 4.620857 2.617938 3.462736 2.138169 2.163842 7.092770 6.460439 7.080038 7.494475 8.424009 8.943486 9.420405 8.721390 9.415050 10.201541 0.000000 6.786287 2.751631 2.570736 4.057995 4.060549 5.152256 5.085927 2.194488 4.725742 3.446200 1.093753 3.439440 2.159875 3.900683 5.573193 5.801416 2.586437 2.082117 4.574148 4.167995 4.428953 4.424067 6.077319 5.475793 5.194747 6.083858 4.677276 0.000000 6.617561 2.717938 4.179773 2.777046 5.013135 3.890496 5.083777 2.192393 4.736429 3.447778 3.436973 1.094935 3.896903 2.157765 5.210431 5.136087 4.755395 4.538806 2.016205 3.479175 4.967125 6.054848 4.405184 3.770772 5.556504 5.932034 5.577925 4.362858 0.000000 4.661509 4.656187 4.934461 5.852395 6.413116 7.152186 7.381521 3.454844 2.764691 2.172305 2.166071 3.900637 1.097838 3.416631 3.732792 3.968139 4.994796 4.387095 5.982965 5.986410 6.607017 6.845210 8.010260 7.344198 7.526615 8.393209 2.352825 2.463540 4.994700 0.000000 4.406169 4.633088 5.926539 5.040392 7.052858 6.302057 7.373733 3.451762 2.794428 2.183927 3.904463 2.156284 3.418952 1.097086 3.154992 2.954187 6.374739 5.957143 4.347423 5.507366 6.987716 7.991526 6.823183 6.187984 7.765193 8.281157 3.847086 4.997633 2.454443 4.335893 0.000000 2.138580 6.482208 7.589320 6.902533 8.941647 8.349179 9.295836 5.159892 2.187905 2.814313 5.044035 4.230595 4.036410 2.969578 1.112291 2.789530 7.730952 7.555394 6.306512 7.023871 9.072418 9.756093 8.803083 8.455788 9.458255 10.306862 3.071003 5.993658 4.762614 4.478010 2.603400 0.000000 2.138373 6.290712 7.131116 6.863687 8.611541 8.384698 9.082439 4.968154 2.182012 2.696179 4.446609 4.510574 3.361600 3.444126 1.110557 3.507894 7.059356 7.030030 6.519939 6.789295 8.901285 9.274154 8.907848 8.663780 9.093222 10.155883 2.491250 5.174195 5.306183 3.479555 3.644892 1.805252 0.000000 2.528225 7.682994 8.592527 8.520082 9.885558 9.808310 10.607279 6.297840 2.186977 3.515863 5.868288 5.529624 4.591545 4.164351 2.754774 1.103239 8.966061 8.186333 8.046295 8.914656 9.748205 10.616031 10.491828 9.656774 10.985811 11.539257 2.501850 6.717709 6.177729 4.669335 3.886730 3.083133 3.783058 0.000000 3.386179 6.521259 7.618244 7.200696 8.796895 8.417151 9.366853 5.216751 2.206076 2.846651 5.172907 4.192669 4.167423 2.886742 2.849189 1.106584 8.101057 7.360713 6.604516 7.698777 8.606810 9.642707 9.038879 8.192940 9.815853 10.253811 3.098364 6.173225 4.646075 4.658466 2.341170 2.637797 3.848204 1.787316 0.000000 3.892361 6.515915 7.339725 7.507785 8.528570 8.661346 9.369421 5.214262 2.196738 2.838486 4.815511 4.593372 3.715970 3.440102 3.510399 1.104573 7.861604 6.835015 7.139939 8.051757 8.273337 9.239732 9.450892 8.405696 9.859868 10.237974 2.505852 5.638434 5.275510 3.918346 3.426862 3.819023 4.352892 1.797978 1.786176 0.000000 0.989624 8.523908 9.439542 9.060035 10.893889 10.554923 11.364877 7.158223 3.304683 4.524249 6.677551 6.461820 5.440185 5.176771 2.030621 3.821862 9.439500 9.276488 8.572195 9.053873 11.086101 11.590272 11.035392 10.730141 11.431367 12.416020 3.502780 7.436369 7.115753 5.409264 4.945331 2.415464 2.409264 3.402259 4.130988 4.837628 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7192195 0.1882243 0.1815466</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= 197 197 197 197 198 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 9591 NPrTT= 47985 LenC2= 8459 LenP2D= 27522.</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= 202 RedAO= T EigKep= 5.59D-04 NBF= 202</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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= 197 197 197 197 197 MxSgAt= 37 MxSgA2= 37.</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">-674.789395847369</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.882288445072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092892597703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.107406352687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.225117907615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.113258760678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005852407991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.126691717088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013432956410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.128059435518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001367718430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.128098962862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039527344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.128103670931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004708069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.128130261009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026590078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.128130106664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000154346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.128130596179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000489515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.128130652672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.128130664541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.128130664977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.128130665011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.128130664996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-675.128130665</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">6.720533507541e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.730072284827e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.303159583423e+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=214522828.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143460 IEndB=      143460 NGot=   402653184 MDV=   192312969</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   192312969 LenY=   192271724</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=  20503 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">9.16008543e-01 -8.26852746e-01 -1.96423223e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015957964 0.014271848 -0.001661728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004857113 -0.009941729 -0.011979000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004235880 0.009278051 0.008328066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004391972 0.006413412 0.010591980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001687778 0.005605027 -0.002676264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000934596 -0.004012936 0.004990507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007239620 0.000450288 0.001307646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012756063 0.003085806 0.004427524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001013208 -0.001157290 -0.004789885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010195910 0.007322741 -0.001938326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005956186 0.002243926 -0.002911173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004056027 -0.003814928 0.001894459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002182150 0.002433153 -0.002747866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003818227 -0.003828466 0.002060024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000050789 0.006331146 -0.005167645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007644393 0.004432983 0.001805104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000518512 -0.002457460 -0.001144483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006673944 -0.007502545 0.002819507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007554257 0.003701455 -0.006084551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000373999 -0.000591233 -0.002709282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001560277 -0.001557144 -0.000149211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000238593 -0.000006305 -0.002075626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000092670 -0.002059012 -0.000479793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001408600 0.000394448 -0.001698126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001512925 -0.001319819 -0.001811396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000708249 0.000204941 0.000347240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003989461 -0.009872475 0.003776064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001551257 0.001886409 -0.001759471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001911276 -0.002159873 0.001368311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002667654 0.002614919 -0.002089297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002258937 -0.003256215 0.002887301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005837395 -0.004074813 0.006575646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007542143 -0.001262819 0.001005292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005085904 0.000060702 -0.000305542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002837605 -0.006288758 0.003919802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002454277 0.005052622 0.001781070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009102558 -0.010620057 -0.005706877</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.015957964</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005045593</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-675.137688108964</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.137857250662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000169141698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.137853411819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003838843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.137858406201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004994382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.137956399358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097993157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.137956513368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000114010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.137956590160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.137956737213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000147053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.137956747253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.137956747630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.137956747648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.137956747685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</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">-675.137956748</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.715733308921e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.710613699302e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.293690685855e+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=214522828.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143460 IEndB=      143460 NGot=   402653184 MDV=   192312969</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   192312969 LenY=   192271724</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=  20503 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="202">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="202">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="202">-18.750102 -14.004676 -9.933503 -9.933409 -9.924706 -9.923682 -9.895567 -9.895016 -9.894936 -9.894837 -9.892722 -9.892058 -9.891521 -9.890461 -9.889109 -9.866275 -0.914743 -0.855887 -0.764092 -0.727755 -0.702332 -0.688098 -0.661196 -0.644452 -0.599520 -0.584935 -0.572467 -0.537836 -0.527281 -0.502231 -0.489004 -0.471833 -0.451952 -0.421453 -0.413006 -0.404519 -0.399143 -0.388320 -0.383050 -0.380467 -0.368480 -0.367203 -0.358873 -0.358325 -0.338925 -0.331936 -0.315003 -0.307561 -0.304919 -0.299780 -0.288141 -0.282080 -0.281061 -0.280420 -0.271676 -0.263561 -0.230207 -0.214040 -0.208194 -0.154419 -0.026144 -0.013547 0.046887 0.084290 0.085281 0.099699 0.101710 0.102983 0.105336 0.113251 0.119289 0.121379 0.125291 0.127209 0.141031 0.146431 0.150681 0.152724 0.160673 0.171867 0.177033 0.181221 0.182642 0.188225 0.191242 0.193880 0.200073 0.202967 0.206657 0.211484 0.213524 0.224334 0.227778 0.230017 0.243591 0.253680 0.266169 0.281003 0.284601 0.291186 0.295261 0.301505 0.302290 0.308821 0.317170 0.324591 0.332719 0.334794 0.343163 0.352296 0.357464 0.366055 0.377372 0.386799 0.397729 0.399334 0.408393 0.418409 0.420944 0.427137 0.430885 0.438238 0.450748 0.455706 0.461630 0.469341 0.482643 0.484228 0.494284 0.502921 0.511206 0.532907 0.543995 0.553333 0.572959 0.596099 0.614746 0.642625 0.652544 0.657319 0.676589 0.698805 0.738519 0.762595 0.780972 0.812226 0.816933 0.835481 0.875802 0.884381 0.904663 0.915144 0.929561 0.943616 0.959739 0.968580 0.984856 1.002522 1.008208 1.014295 1.038031 1.052208 1.063335 1.071616 1.101211 1.103552 1.112569 1.120226 1.138261 1.145436 1.160295 1.164637 1.167453 1.196106 1.199151 1.223273 1.245302 1.289437 1.302136 1.359240 1.372779 1.399057 1.462819 1.508411 1.589205 1.669698 22.337067 22.496346 22.529963 22.572694 22.592843 22.596034 22.609678 22.628206 22.664034 22.667217 22.670118 22.702417 22.750786 22.805192 31.582829 41.493570</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="202">29.119181 22.047320 15.956876 15.959960 15.958288 15.958293 15.957703 15.958640 15.957728 15.957339 15.955095 15.954523 15.954804 15.954419 15.954500 15.956937 2.547335 1.755441 1.471865 1.431178 1.494926 1.429483 1.588835 1.649748 1.470576 1.562873 1.395098 1.463927 1.499354 1.352878 1.255185 1.120708 1.487260 1.217562 1.061681 1.125264 1.305882 1.154855 1.227479 1.109545 1.253545 1.230699 1.304370 1.225487 1.188790 1.252901 1.115790 1.165836 1.314493 1.289119 1.185072 1.404192 1.314059 1.386191 1.504965 1.688721 1.333495 1.273621 2.026324 1.588451 1.352167 1.575688 1.427567 1.347625 1.151794 1.172644 1.324764 1.140672 1.394473 1.187220 1.206510 1.187865 1.120508 1.143501 1.467205 1.213845 1.403069 1.084766 1.339143 1.548254 1.218284 1.302421 1.273259 1.411818 1.506225 1.185444 1.167399 1.111374 1.303055 1.192140 1.176922 1.356316 1.374140 1.459384 1.336079 1.552506 1.298219 1.476293 1.352881 1.266947 1.616286 1.448773 1.507924 1.718896 1.780755 1.465621 1.548172 1.591446 1.474043 1.412629 1.348236 1.388312 1.472201 1.779505 1.874594 2.168274 2.428757 2.171590 1.868949 1.971943 2.110361 2.141538 2.147456 2.387217 1.862956 2.054248 2.115995 2.349270 2.372328 1.884842 2.024500 1.901580 1.849067 1.728874 2.238635 2.385194 2.503827 2.995188 2.308141 2.225530 2.370525 1.931570 1.794220 2.231283 2.558365 2.365748 2.498315 2.808022 2.749301 3.254416 2.889822 2.849292 2.922052 3.032614 2.849094 3.068263 3.005051 3.037553 2.949516 2.813459 2.712706 2.857825 2.941511 2.790103 2.655607 2.635014 2.713667 2.890907 2.699895 2.709316 2.699995 2.604569 2.718568 2.736931 2.639265 2.710975 2.795075 2.633853 2.735176 2.738756 2.871925 2.817901 2.857584 3.004572 4.244035 4.661869 57.409217 57.414614 57.406185 57.410194 57.408136 57.402034 57.402599 57.401466 57.388259 57.378990 57.386216 57.382515 57.399521 57.383291 80.070099 105.851611</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.715733308921D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6514.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-23T04:15:19.000+01:00</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.446851 -0.161801 -0.379096 -0.378797 -0.391495 -0.391232 -0.404015 0.506134 -0.214427 0.549477 -0.382570 -0.406358 -0.519861 -0.437445 -0.366559 -0.733902 0.202834 0.203424 0.202987 0.202663 0.208053 0.197059 0.196689 0.207999 0.194813 0.218202 0.228952 0.209949 0.209226 0.236876 0.228769 0.185691 0.212863 0.239459 0.207369 0.228685 0.336238</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-9.92368 -9.89557 -9.89502 -9.89494 -9.89484 -9.89272 -9.89206 -9.89152 -9.89046 -9.88911 -9.86628 -0.91474 -0.85589 -0.76409 -0.72776 -0.70233 -0.68810 -0.66120 -0.64445 -0.59952 -0.58493 -0.57247 -0.53784 -0.52728 -0.50223 -0.48900 -0.47183 -0.45195 -0.42145 -0.41301 -0.40452 -0.39914 -0.38832 -0.38305 -0.38047 -0.36848 -0.36720 -0.35887 -0.35832 -0.33893 -0.33194 -0.31500 -0.30756 -0.30492 -0.29978 -0.28814 -0.28208 -0.28106 -0.28042 -0.27168 -0.26356 -0.23021 -0.21404 -0.20819 -0.15442</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="142">-0.02614 -0.01355 0.04689 0.08429 0.08528 0.09970 0.10171 0.10298 0.10534 0.11325 0.11929 0.12138 0.12529 0.12721 0.14103 0.14643 0.15068 0.15272 0.16067 0.17187 0.17703 0.18122 0.18264 0.18823 0.19124 0.19388 0.20007 0.20297 0.20666 0.21148 0.21352 0.22433 0.22778 0.23002 0.24359 0.25368 0.26617 0.28100 0.28460 0.29119 0.29526 0.30151 0.30229 0.30882 0.31717 0.32459 0.33272 0.33479 0.34316 0.35230 0.35746 0.36606 0.37737 0.38680 0.39773 0.39933 0.40839 0.41841 0.42094 0.42714 0.43089 0.43824 0.45075 0.45571 0.46163 0.46934 0.48264 0.48423 0.49428 0.50292 0.51121 0.53291 0.54399 0.55333 0.57296 0.59610 0.61475 0.64262 0.65254 0.65732 0.67659 0.69880 0.73852 0.76260 0.78097 0.81223 0.81693 0.83548 0.87580 0.88438 0.90466 0.91514 0.92956 0.94362 0.95974 0.96858 0.98486 1.00252 1.00821 1.01429 1.03803 1.05221 1.06334 1.07162 1.10121 1.10355 1.11257 1.12023 1.13826 1.14544 1.16030 1.16464 1.16745 1.19611 1.19915 1.22327 1.24530 1.28944 1.30214 1.35924 1.37278 1.39906 1.46282 1.50841 1.58920 1.66970 22.33707 22.49635 22.52996 22.57269 22.59284 22.59603 22.60968 22.62821 22.66403 22.66722 22.67012 22.70242 22.75079 22.80519 31.58283 41.49357</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="202">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="202">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="202">-18.75010 -14.00468 -9.93350 -9.93341 -9.92471 -9.92368 -9.89557 -9.89502 -9.89494 -9.89484 -9.89272 -9.89206 -9.89152 -9.89046 -9.88911 -9.86628 -0.91474 -0.85589 -0.76409 -0.72776 -0.70233 -0.68810 -0.66120 -0.64445 -0.59952 -0.58493 -0.57247 -0.53784 -0.52728 -0.50223 -0.48900 -0.47183 -0.45195 -0.42145 -0.41301 -0.40452 -0.39914 -0.38832 -0.38305 -0.38047 -0.36848 -0.36720 -0.35887 -0.35832 -0.33893 -0.33194 -0.31500 -0.30756 -0.30492 -0.29978 -0.28814 -0.28208 -0.28106 -0.28042 -0.27168 -0.26356 -0.23021 -0.21404 -0.20819 -0.15442 -0.02614 -0.01355 0.04689 0.08429 0.08528 0.09970 0.10171 0.10298 0.10534 0.11325 0.11929 0.12138 0.12529 0.12721 0.14103 0.14643 0.15068 0.15272 0.16067 0.17187 0.17703 0.18122 0.18264 0.18823 0.19124 0.19388 0.20007 0.20297 0.20666 0.21148 0.21352 0.22433 0.22778 0.23002 0.24359 0.25368 0.26617 0.28100 0.28460 0.29119 0.29526 0.30151 0.30229 0.30882 0.31717 0.32459 0.33272 0.33479 0.34316 0.35230 0.35746 0.36606 0.37737 0.38680 0.39773 0.39933 0.40839 0.41841 0.42094 0.42714 0.43089 0.43824 0.45075 0.45571 0.46163 0.46934 0.48264 0.48423 0.49428 0.50292 0.51121 0.53291 0.54399 0.55333 0.57296 0.59610 0.61475 0.64262 0.65254 0.65732 0.67659 0.69880 0.73852 0.76260 0.78097 0.81223 0.81693 0.83548 0.87580 0.88438 0.90466 0.91514 0.92956 0.94362 0.95974 0.96858 0.98486 1.00252 1.00821 1.01429 1.03803 1.05221 1.06334 1.07162 1.10121 1.10355 1.11257 1.12023 1.13826 1.14544 1.16030 1.16464 1.16745 1.19611 1.19915 1.22327 1.24530 1.28944 1.30214 1.35924 1.37278 1.39906 1.46282 1.50841 1.58920 1.66970 22.33707 22.49635 22.52996 22.57269 22.59284 22.59603 22.60968 22.62821 22.66403 22.66722 22.67012 22.70242 22.75079 22.80519 31.58283 41.49357</array>
                        <matrix cols="202"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <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">13  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">14  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">15  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">16  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">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="202">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="202">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  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="202">1.13236 0.85950 0.94412 0.92003 0.99015 1.12224 1.32101 0.27670 0.38660 0.50700 1.15917 0.83107 0.81142 0.75446 0.93253 0.97472 1.16318 0.08145 0.12178 0.33590 1.17431 0.81423 0.73043 0.64113 0.87113 0.88958 0.87512 0.08182 0.15814 0.16547 1.17432 0.81421 0.73146 0.63815 0.89286 0.80541 0.93290 0.09133 0.10099 0.20103 1.17429 0.81422 0.72296 0.62973 0.86198 0.88198 0.91594 0.07106 0.13770 0.18463 1.17429 0.81424 0.72449 0.61612 0.85885 0.90858 0.89307 0.05829 0.16939 0.16347 1.17430 0.81428 0.72386 0.61658 0.89375 0.86472 0.89715 0.17871 0.07777 0.16038 1.17441 0.81406 0.76454 0.33089 0.83032 0.85846 0.87679 -0.11039 0.04495 -0.04764 1.17431 0.81405 0.72311 0.61251 0.86207 0.87564 0.89132 0.04184 0.11558 0.11529 1.17437 0.81401 0.74953 0.41188 0.89618 0.83226 0.86117 -0.14438 -0.01111 -0.12328 1.17432 0.81407 0.74434 0.54594 0.92000 0.85130 0.86142 0.06210 0.22264 0.18817 1.17433 0.81406 0.74489 0.54805 0.91899 0.85080 0.85969 0.09750 0.22449 0.17624 1.17440 0.81398 0.74958 0.57424 0.92021 0.82842 0.85985 0.14567 0.22685 0.19822 1.17438 0.81398 0.74931 0.55571 0.92126 0.82709 0.86509 0.10786 0.21465 0.18912 1.17447 0.81419 0.74640 0.61644 0.70273 0.91570 0.94574 0.03756 0.16015 0.23838 1.17425 0.81433 0.72490 0.69784 0.92743 0.91249 0.86438 0.22732 0.22484 0.14722 0.51135 0.29721 0.51689 0.25910 0.51926 0.26626 0.51152 0.29112 0.51210 0.28162 0.51361 0.28907 0.51356 0.29105 0.51200 0.28226 0.51274 0.29635 0.51536 0.26507 0.51529 0.25985 0.51885 0.24918 0.51807 0.26508 0.51707 0.25394 0.51766 0.25860 0.51595 0.29352 0.51583 0.27404 0.50799 0.24204 0.51236 0.29052 0.51099 0.26760 0.49077 0.16841</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.459713 -0.165675 -0.401369 -0.382648 -0.394495 -0.380802 -0.401503 0.463629 -0.225707 0.539367 -0.384308 -0.409034 -0.491425 -0.418459 -0.351745 -0.715000 0.191445 0.224011 0.214475 0.197357 0.206283 0.197322 0.195389 0.205746 0.190911 0.219567 0.224864 0.231965 0.216848 0.228984 0.223734 0.190532 0.210135 0.249969 0.197124 0.221403 0.340822</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">1.07211748e+00 -7.47881526e-01 -3.02380564e-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">2.7251 -1.9009 -0.7686</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4103</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-95.0361 -92.9648 -95.9525</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.4682 1.2052 -2.7615</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.3850 1.6863 -1.3013 8.4682 1.2052 -2.7615</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">78.0906 -12.5551 -14.0571 -12.4243 -59.1911 -19.6684 1.3527 -5.7634 -9.1314 -11.5449</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7050.9316 -580.7144 -500.9719 391.2346 74.8169 61.0301 65.8171 -19.8132 59.2988 -1111.5431 -1212.0322 -164.6895 84.7597 14.2526 30.0754</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">-675.1379567</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.219E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.009E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.2862263,1.2537308,-0.9675045,6.2958825,0.8960339,-2.0531157</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H21N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0721175 -0.7478815 -0.3023806</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="-5.75291206"
                        y3="-0.62439332"
                        z3="-0.7071583">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000005127 -0.000033354 0.000055826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000156293 -0.000019663 -0.000187373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000001273 0.000009277 0.000069685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000007201 -0.000027420 0.000037761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000027568 0.000020383 0.000008130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000002677 0.000031456 0.000046353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000043372 0.000008482 0.000014840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001425 -0.000017097 0.000108557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000105537 -0.000038669 0.000018819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000076110 0.000052965 -0.000016370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000101814 -0.000037489 0.000047295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000058203 0.000046307 -0.000072137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000000805 -0.000001620 -0.000009330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000015877 0.000002501 0.000016787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000067546 0.000019712 -0.000019452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000050342 0.000055657 0.000041579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000019669 -0.000015639 -0.000000560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000019190 0.000032464 -0.000034908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000021610 -0.000034377 0.000007699</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000006636 0.000020492 -0.000003098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000027540 -0.000009406 -0.000018533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000009831 -0.000006147 -0.000015906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003172 -0.000005300 -0.000022203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000020841 -0.000013316 -0.000002482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000043241 -0.000006773 -0.000007075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000006339 -0.000005046 -0.000002920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000440 -0.000017050 -0.000011894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000010919 0.000016216 -0.000033688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000024370 -0.000022392 0.000032686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000015559 0.000003996 0.000002866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000012390 0.000009257 0.000009817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000032169 -0.000018740 -0.000000425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000073526 -0.000035973 -0.000007126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000002819 0.000012248 -0.000022787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000026893 -0.000003720 -0.000029744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000008286 -0.000003572 0.000027043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000024380 0.000031349 -0.000027729</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="2.14163841"
                        y3="0.02131359"
                        z3="0.07867598"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.95569443"
                        y3="0.91252487"
                        z3="-0.77343383"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.77431768"
                        y3="-1.29637117"
                        z3="0.33758346"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.38127584"
                        y3="1.08920098"
                        z3="-0.20451285"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.18248569"
                        y3="-1.14668775"
                        z3="0.9477004"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.07246874"
                        y3="-0.26948656"
                        z3="0.04006541"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.72525194"
                        y3="0.11148819"
                        z3="0.02040986"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.68715401"
                        y3="0.47088626"
                        z3="-0.03537717"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.16268067"
                        y3="0.35329745"
                        z3="-0.00327022"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.054407"
                        y3="0.93981969"
                        z3="-0.92885365"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.09295184"
                        y3="-0.59676076"
                        z3="0.95475906"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.35258109"
                        y3="1.05528872"
                        z3="-0.92680572"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.4941391"
                        y3="-0.47901062"
                        z3="0.93457196"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.30547506"
                        y3="-0.85143798"
                        z3="-0.538948"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.2975316"
                        y3="0.88414813"
                        z3="1.32625939"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.0192853"
                        y3="0.5208174"
                        z3="-1.81925766"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.46734917"
                        y3="1.90104912"
                        z3="-0.81849296"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.13303682"
                        y3="-1.88611472"
                        z3="1.00994615"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.85568003"
                        y3="-1.86879765"
                        z3="-0.61941089"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.31423458"
                        y3="1.64226008"
                        z3="0.75269901"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.97095903"
                        y3="1.70946538"
                        z3="-0.90671681"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.62792596"
                        y3="-2.15128111"
                        z3="1.08148711"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.09741796"
                        y3="-0.67963096"
                        z3="1.94813513"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.23260218"
                        y3="-0.78639666"
                        z3="-0.92921233"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.06950213"
                        y3="-0.12008328"
                        z3="0.49511403"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.95954928"
                        y3="1.24470284"
                        z3="-0.78039253"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.62241646"
                        y3="1.48397179"
                        z3="-1.68882691"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.37168822"
                        y3="-1.21738039"
                        z3="1.72794904"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.83127888"
                        y3="1.70338908"
                        z3="-1.67250213"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.07512515"
                        y3="-1.02872759"
                        z3="1.6854804"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.1171774"
                        y3="-1.66141941"
                        z3="0.19974381"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.83569014"
                        y3="-1.13585672"
                        z3="-1.5042176"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.39628399"
                        y3="0.94175015"
                        z3="1.24525901"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.05171297"
                        y3="0.14957116"
                        z3="2.11651162"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.90761991"
                        y3="1.86675534"
                        z3="1.64646708"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.17877345"
                        y3="-1.45276256"
                        z3="-1.04152636"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.15589999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H21NO/c1-12(11-16)13-5-7-14(8-6-13)15-9-3-2-4-10-15/h5-8,12,16H,2-4,9-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,7,5,6,13,14,11,12,3,4,15,9,10,8,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,13.3,14.3/rA:37ONCCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;;s9;s8;s8;s10s11;s10s12;s1s9;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s11;s12;s13;s14;s15;s15;s16;s16;s16;s1;/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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000215989</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Nov-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">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H21NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-5.75291"
                        y3="-0.62439"
                        z3="-0.70716"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.14164"
                        y3="0.02131"
                        z3="0.07868"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.95569"
                        y3="0.91253"
                        z3="-0.77343"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.77432"
                        y3="-1.29637"
                        z3="0.33758"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.38128"
                        y3="1.0892"
                        z3="-0.20451"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.18249"
                        y3="-1.14669"
                        z3="0.9477"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.07247"
                        y3="-0.26949"
                        z3="0.04007"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.72525"
                        y3="0.11149"
                        z3="0.02041"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.68715"
                        y3="0.47089"
                        z3="-0.03538"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.16268"
                        y3="0.3533"
                        z3="-0.00327"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.05441"
                        y3="0.93982"
                        z3="-0.92885"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.09295"
                        y3="-0.59676"
                        z3="0.95476"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.35258"
                        y3="1.05529"
                        z3="-0.92681"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.49414"
                        y3="-0.47901"
                        z3="0.93457"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.30548"
                        y3="-0.85144"
                        z3="-0.53895"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.29753"
                        y3="0.88415"
                        z3="1.32626"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.01928"
                        y3="0.52082"
                        z3="-1.81926"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.46735"
                        y3="1.90105"
                        z3="-0.81849"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.13304"
                        y3="-1.88612"
                        z3="1.00995"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.85568"
                        y3="-1.8688"
                        z3="-0.61941"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.31424"
                        y3="1.64226"
                        z3="0.7527"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.97096"
                        y3="1.70947"
                        z3="-0.90672"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.62793"
                        y3="-2.15128"
                        z3="1.08149"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.09742"
                        y3="-0.67963"
                        z3="1.94814"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.2326"
                        y3="-0.7864"
                        z3="-0.92921"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.0695"
                        y3="-0.12008"
                        z3="0.49511"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.95955"
                        y3="1.2447"
                        z3="-0.78039"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.62242"
                        y3="1.48397"
                        z3="-1.68883"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.37169"
                        y3="-1.21738"
                        z3="1.72795"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.83128"
                        y3="1.70339"
                        z3="-1.6725"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.07512"
                        y3="-1.02873"
                        z3="1.68548"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.11718"
                        y3="-1.66142"
                        z3="0.19974"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.83569"
                        y3="-1.13586"
                        z3="-1.50422"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.39628"
                        y3="0.94175"
                        z3="1.24526"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.05171"
                        y3="0.14957"
                        z3="2.11651"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.90762"
                        y3="1.86676"
                        z3="1.64647"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.17877"
                        y3="-1.45276"
                        z3="-1.04153"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
               </bondArray>
               <formula concise="C14H21NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.15589999999992</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/C14H21NO/c1-12(11-16)13-5-7-14(8-6-13)15-9-3-2-4-10-15/h5-8,12,16H,2-4,9-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,7,5,6,13,14,11,12,3,4,15,9,10,8,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,13.3,14.3/rA:37ONCCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;;s9;s8;s8;s10s11;s10s12;s1s9;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s11;s12;s13;s14;s15;s15;s16;s16;s16;s1;/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-29790.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=000215989-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000215989</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000359 0.000076 0.065995 0.027546</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">-1.065813e-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">1070.2117042293</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">202</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">468</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">202</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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="-5.752912"
                                 y3="-0.624393"
                                 z3="-0.707158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.141638"
                                 y3="0.021314"
                                 z3="0.078676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.955694"
                                 y3="0.912525"
                                 z3="-0.773434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.774318"
                                 y3="-1.296371"
                                 z3="0.337583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.381276"
                                 y3="1.089201"
                                 z3="-0.204513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.182486"
                                 y3="-1.146688"
                                 z3="0.9477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.072469"
                                 y3="-0.269487"
                                 z3="0.040065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.725252"
                                 y3="0.111488"
                                 z3="0.02041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.687154"
                                 y3="0.470886"
                                 z3="-0.035377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.162681"
                                 y3="0.353297"
                                 z3="-0.00327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.054407"
                                 y3="0.93982"
                                 z3="-0.928854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.092952"
                                 y3="-0.596761"
                                 z3="0.954759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.352581"
                                 y3="1.055289"
                                 z3="-0.926806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.494139"
                                 y3="-0.479011"
                                 z3="0.934572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.305475"
                                 y3="-0.851438"
                                 z3="-0.538948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.297532"
                                 y3="0.884148"
                                 z3="1.326259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.019285"
                                 y3="0.520817"
                                 z3="-1.819258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.467349"
                                 y3="1.901049"
                                 z3="-0.818493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.133037"
                                 y3="-1.886115"
                                 z3="1.009946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.85568"
                                 y3="-1.868798"
                                 z3="-0.619411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.314235"
                                 y3="1.64226"
                                 z3="0.752699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.970959"
                                 y3="1.709465"
                                 z3="-0.906717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.627926"
                                 y3="-2.151281"
                                 z3="1.081487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.097418"
                                 y3="-0.679631"
                                 z3="1.948135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.232602"
                                 y3="-0.786397"
                                 z3="-0.929212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.069502"
                                 y3="-0.120083"
                                 z3="0.495114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.959549"
                                 y3="1.244703"
                                 z3="-0.780393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.622416"
                                 y3="1.483972"
                                 z3="-1.688827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.371688"
                                 y3="-1.21738"
                                 z3="1.727949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.831279"
                                 y3="1.703389"
                                 z3="-1.672502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.075125"
                                 y3="-1.028728"
                                 z3="1.68548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.117177"
                                 y3="-1.661419"
                                 z3="0.199744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.83569"
                                 y3="-1.135857"
                                 z3="-1.504218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.396284"
                                 y3="0.94175"
                                 z3="1.245259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.051713"
                                 y3="0.149571"
                                 z3="2.116512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.90762"
                                 y3="1.866755"
                                 z3="1.646467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.178773"
                                 y3="-1.452763"
                                 z3="-1.041526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                        </bondArray>
                        <formula concise="C14H21NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.15589999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H21NO/c1-12(11-16)13-5-7-14(8-6-13)15-9-3-2-4-10-15/h5-8,12,16H,2-4,9-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,7,5,6,13,14,11,12,3,4,15,9,10,8,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,13.3,14.3/rA:37ONCCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;;s9;s8;s8;s10s11;s10s12;s1s9;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s11;s12;s13;s14;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 7.959799 0.000000 8.843434 1.477510 0.000000 8.617232 1.484456 2.479209 0.000000 10.290327 2.497310 1.545047 2.926967 0.000000 10.085806 2.506889 2.950878 1.541942 2.523155 0.000000 10.856941 2.945476 2.557278 2.534661 1.543891 1.544459 0.000000 6.560296 1.420449 2.499344 2.506260 3.791177 3.794119 4.363923 0.000000 2.432752 5.847216 6.698298 6.709167 8.093855 8.094085 8.791180 4.427370 0.000000 3.786964 4.317880 5.206117 5.216469 6.588279 6.589040 7.262034 2.898135 1.529338 0.000000 6.018377 2.493051 2.905575 3.741969 4.389622 4.991594 5.251873 1.427329 3.875239 2.473094 0.000000 5.898973 2.478494 3.815605 3.015228 4.919867 4.310666 5.255982 1.429714 3.877954 2.470670 2.435322 0.000000 4.715134 3.780167 4.313367 4.915311 5.779271 6.244953 6.631074 2.470904 2.566399 1.414911 1.411720 2.802895 0.000000 4.566570 3.768522 4.965347 4.386821 6.186866 5.715771 6.630564 2.471857 2.579229 1.420997 2.807745 1.406271 2.416370 0.000000 1.474760 6.535168 7.476037 7.147709 8.907164 8.622226 9.413807 5.152506 1.544165 2.515930 4.729609 4.476759 3.536329 3.195868 0.000000 2.920379 6.615426 7.551080 7.466137 8.815158 8.728019 9.527963 5.246961 1.548354 2.570416 4.901837 4.473209 3.711917 3.141756 2.547807 0.000000 8.916261 2.149865 1.118583 2.830926 2.187574 3.433608 2.880491 2.968925 6.939816 5.493510 3.123921 4.316268 4.493923 5.380914 7.561375 7.972584 0.000000 8.600171 2.108175 1.103490 3.413830 2.167760 3.917886 3.497856 2.634614 6.366832 4.949475 2.599698 3.992320 3.913938 4.942804 7.316111 7.169216 1.791983 0.000000 8.168756 2.122645 3.419005 1.100505 3.921989 2.179649 3.492050 2.636562 6.365750 4.949219 4.008186 2.573034 4.955038 3.891276 6.702542 7.009039 3.818789 4.218716 0.000000 8.698511 2.137687 2.787379 1.118092 3.354004 2.176624 2.811914 2.978192 6.973084 5.522797 3.978847 3.576384 5.133638 4.823619 7.233508 7.907767 2.678929 3.795021 1.782503 0.000000 10.421917 2.793197 2.169615 3.343534 1.107530 2.798859 2.176590 3.969926 8.124987 6.647056 4.633269 4.947458 5.939535 6.186281 9.065665 8.664077 3.090225 2.438566 4.156108 4.041979 0.000000 10.976708 3.438882 2.171214 3.925374 1.107043 3.495449 2.196122 4.630240 8.789552 7.317392 4.976477 5.867450 6.357319 7.069460 9.630457 9.569339 2.460619 2.512479 4.965440 4.166643 1.785907 0.000000 10.643892 3.450714 3.952720 2.172585 3.495047 1.107033 2.196207 4.634315 8.789977 7.318603 5.874815 4.971849 7.076849 6.348051 9.171753 9.430670 4.259361 4.969849 2.509961 2.472591 3.820662 4.356144 0.000000 10.202090 2.794866 3.353421 2.173670 2.800578 1.107361 2.181668 3.964025 8.115268 6.638054 5.219734 4.307304 6.401384 5.686217 8.764914 8.561969 4.098377 4.119619 2.488894 3.090036 2.620545 3.823746 1.788371 0.000000 10.988952 3.349969 2.845156 2.812117 2.183532 2.180677 1.110106 4.692993 9.052168 7.539661 5.458345 5.652153 6.837869 6.986932 9.546279 9.934854 2.720250 3.857622 3.817986 2.630081 3.093638 2.509639 2.504287 3.095023 0.000000 11.894085 3.952408 3.517285 3.502386 2.191336 2.195354 1.106104 5.370286 9.788922 8.260830 6.271559 6.197930 7.647919 7.584894 10.452000 10.448669 3.882125 4.334287 4.345075 3.824764 2.500633 2.553267 2.558855 2.512664 1.781314 0.000000 2.591338 6.281653 6.923220 7.283673 8.362128 8.660126 9.194742 4.885982 1.108170 2.151107 4.028255 4.620856 2.617937 3.462736 2.138169 2.163843 7.092769 6.460438 7.080038 7.494475 8.424009 8.943486 9.420405 8.721390 9.415049 10.201540 0.000000 6.786286 2.751631 2.570736 4.057995 4.060549 5.152256 5.085927 2.194488 4.725742 3.446200 1.093753 3.439440 2.159875 3.900683 5.573192 5.801415 2.586438 2.082117 4.574149 4.167995 4.428954 4.424067 6.077320 5.475793 5.194748 6.083859 4.677275 0.000000 6.617560 2.717938 4.179773 2.777047 5.013135 3.890497 5.083778 2.192393 4.736429 3.447778 3.436973 1.094934 3.896903 2.157764 5.210431 5.136087 4.755394 4.538806 2.016206 3.479175 4.967125 6.054848 4.405184 3.770772 5.556504 5.932034 5.577925 4.362857 0.000000 4.661509 4.656186 4.934460 5.852395 6.413116 7.152186 7.381522 3.454845 2.764691 2.172305 2.166071 3.900637 1.097838 3.416631 3.732791 3.968139 4.994796 4.387095 5.982965 5.986410 6.607017 6.845210 8.010260 7.344198 7.526615 8.393209 2.352825 2.463540 4.994699 0.000000 4.406168 4.633087 5.926539 5.040392 7.052858 6.302058 7.373733 3.451762 2.794428 2.183927 3.904463 2.156283 3.418952 1.097085 3.154992 2.954188 6.374739 5.957142 4.347423 5.507366 6.987716 7.991526 6.823183 6.187984 7.765192 8.281157 3.847086 4.997633 2.454442 4.335893 0.000000 2.138580 6.482207 7.589319 6.902533 8.941646 8.349179 9.295836 5.159891 2.187905 2.814312 5.044035 4.230595 4.036410 2.969577 1.112291 2.789530 7.730952 7.555393 6.306512 7.023870 9.072418 9.756092 8.803083 8.455788 9.458254 10.306861 3.071003 5.993657 4.762614 4.478009 2.603399 0.000000 2.138373 6.290711 7.131116 6.863687 8.611541 8.384698 9.082439 4.968154 2.182013 2.696179 4.446609 4.510574 3.361600 3.444126 1.110558 3.507894 7.059356 7.030030 6.519939 6.789294 8.901286 9.274154 8.907848 8.663780 9.093221 10.155883 2.491251 5.174195 5.306183 3.479555 3.644892 1.805253 0.000000 2.528225 7.682993 8.592527 8.520082 9.885558 9.808310 10.607279 6.297840 2.186977 3.515863 5.868288 5.529624 4.591546 4.164352 2.754774 1.103238 8.966061 8.186333 8.046295 8.914656 9.748205 10.616031 10.491828 9.656774 10.985811 11.539257 2.501850 6.717709 6.177729 4.669334 3.886731 3.083132 3.783058 0.000000 3.386179 6.521259 7.618244 7.200697 8.796895 8.417152 9.366853 5.216751 2.206076 2.846651 5.172907 4.192669 4.167424 2.886742 2.849190 1.106585 8.101057 7.360713 6.604517 7.698777 8.606811 9.642707 9.038879 8.192940 9.815853 10.253811 3.098365 6.173225 4.646075 4.658466 2.341170 2.637796 3.848204 1.787317 0.000000 3.892361 6.515915 7.339724 7.507785 8.528570 8.661347 9.369421 5.214262 2.196737 2.838485 4.815511 4.593372 3.715970 3.440102 3.510399 1.104573 7.861604 6.835015 7.139939 8.051757 8.273338 9.239732 9.450892 8.405696 9.859868 10.237974 2.505852 5.638434 5.275510 3.918346 3.426862 3.819023 4.352892 1.797977 1.786176 0.000000 0.989624 8.523907 9.439542 9.060035 10.893888 10.554923 11.364877 7.158223 3.304683 4.524248 6.677551 6.461819 5.440185 5.176770 2.030621 3.821862 9.439500 9.276488 8.572194 9.053872 11.086101 11.590271 11.035391 10.730140 11.431366 12.416019 3.502780 7.436369 7.115753 5.409263 4.945331 2.415464 2.409264 3.402259 4.130988 4.837628 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H21NO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.683562"
                                 y3="-0.152478"
                                 z3="-0.925518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.21767"
                                 y3="0.008817"
                                 z3="0.024699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.014876"
                                 y3="1.240601"
                                 z3="-0.149096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.86099"
                                 y3="-1.202116"
                                 z3="-0.543977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.447342"
                                 y3="1.067881"
                                 z3="0.403514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.276768"
                                 y3="-1.42108"
                                 z3="0.026298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.149188"
                                 y3="-0.167112"
                                 z3="-0.201303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.800141"
                                 y3="0.098182"
                                 z3="0.04208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.614479"
                                 y3="0.366379"
                                 z3="0.244082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.089096"
                                 y3="0.27152"
                                 z3="0.188544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.111587"
                                 y3="1.317344"
                                 z3="-0.235059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.00104"
                                 y3="-1.03374"
                                 z3="0.38985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.295833"
                                 y3="1.39193"
                                 z3="-0.154074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.402984"
                                 y3="-0.944191"
                                 z3="0.45412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.232707"
                                 y3="-0.416781"
                                 z3="-0.934434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.207875"
                                 y3="-0.105414"
                                 z3="1.594153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.065868"
                                 y3="1.537704"
                                 z3="-1.226295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.520646"
                                 y3="2.06136"
                                 z3="0.398427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.232395"
                                 y3="-2.082164"
                                 z3="-0.340275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.93197"
                                 y3="-1.103239"
                                 z3="-1.655424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.390789"
                                 y3="0.953373"
                                 z3="1.503657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.023762"
                                 y3="1.989499"
                                 z3="0.19398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.729431"
                                 y3="-2.307441"
                                 z3="-0.458453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.203259"
                                 y3="-1.630812"
                                 z3="1.111129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.298459"
                                 y3="-0.015082"
                                 z3="-1.290771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.1517"
                                 y3="-0.300514"
                                 z3="0.246626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.901466"
                                 y3="1.426599"
                                 z3="0.097068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.665932"
                                 y3="2.210944"
                                 z3="-0.535849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.477744"
                                 y3="-1.984012"
                                 z3="0.647981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.788434"
                                 y3="2.34815"
                                 z3="-0.373703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.970402"
                                 y3="-1.837143"
                                 z3="0.744412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.029702"
                                 y3="-1.503635"
                                 z3="-0.813067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.775011"
                                 y3="-0.074939"
                                 z3="-1.886797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.30795"
                                 y3="-0.025089"
                                 z3="1.571402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.947036"
                                 y3="-1.16073"
                                 z3="1.80104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.818783"
                                 y3="0.507341"
                                 z3="2.426751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.109626"
                                 y3="-0.632483"
                                 z3="-1.678791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                        </bondArray>
                        <formula concise="C14H21NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.15589999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H21NO/c1-12(11-16)13-5-7-14(8-6-13)15-9-3-2-4-10-15/h5-8,12,16H,2-4,9-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,7,5,6,13,14,11,12,3,4,15,9,10,8,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,13.3,14.3/rA:37ONCCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;;s9;s8;s8;s10s11;s10s12;s1s9;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s11;s12;s13;s14;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7192195 0.1882243 0.1815466</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= 9591 NPrTT= 47985 LenC2= 8459 LenP2D= 27522.</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= 202 RedAO= T EigKep= 5.59D-04 NBF= 202</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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= 197 197 197 197 197 MxSgAt= 37 MxSgA2= 37.</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">-674.815505800111</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.904103125133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088597325022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.118553228233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.214450103100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.125706206648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007152978414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.136135234020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010429027372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.137652935463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001517701443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.137696289732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043354268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.137700990329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004700598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.137955296019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000254305690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.137955459199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000163180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.137955665491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000206292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.137955810846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000145355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.137955823323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.137955823854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.137955823895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.137955823922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-675.137955824</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">6.715733367772e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.710613495369e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.293690498539e+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=214523168.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143800 IEndB=      143800 NGot=   402653184 MDV=   192312629</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   192312629 LenY=   192271384</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=  20503 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=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 402652608 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=214390170.</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= 20503 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 8.52D-15 1.00D-09 XBig12= 3.83D+02 1.44D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 8.52D-15 1.00D-09 XBig12= 1.12D+02 2.02D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 8.52D-15 1.00D-09 XBig12= 3.01D-01 5.11D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 8.52D-15 1.00D-09 XBig12= 1.04D-04 7.72D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">55 vectors produced by pass 4 Test12= 8.52D-15 1.00D-09 XBig12= 9.82D-09 1.62D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 8.52D-15 1.00D-09 XBig12= 1.02D-12 2.23D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.52D-15 1.00D-09 XBig12= 5.73D-16 3.02D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.85D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 504 with 114 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 167.65 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">246.306 -0.639 144.469 -4.760 -4.780 112.177</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">371.680 -5.542 278.587 -10.278 -21.528 183.761</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">PT2099.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-23T04:24:13.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-18.75010 -14.00469 -9.93351 -9.93341 -9.92471 -9.92368 -9.89556 -9.89501 -9.89493 -9.89483 -9.89273 -9.89207 -9.89153 -9.89047 -9.88911 -9.86627 -0.91474 -0.85589 -0.76410 -0.72775 -0.70233 -0.68810 -0.66120 -0.64445 -0.59952 -0.58494 -0.57247 -0.53784 -0.52728 -0.50223 -0.48901 -0.47184 -0.45195 -0.42145 -0.41301 -0.40452 -0.39914 -0.38832 -0.38305 -0.38046 -0.36848 -0.36720 -0.35887 -0.35832 -0.33892 -0.33193 -0.31501 -0.30756 -0.30492 -0.29978 -0.28814 -0.28208 -0.28106 -0.28042 -0.27168 -0.26356 -0.23021 -0.21404 -0.20819 -0.15443</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="142">-0.02615 -0.01355 0.04689 0.08429 0.08528 0.09970 0.10170 0.10298 0.10533 0.11325 0.11928 0.12138 0.12529 0.12721 0.14102 0.14643 0.15068 0.15273 0.16067 0.17186 0.17703 0.18122 0.18264 0.18822 0.19124 0.19387 0.20007 0.20296 0.20666 0.21149 0.21353 0.22433 0.22778 0.23001 0.24359 0.25367 0.26616 0.28099 0.28459 0.29119 0.29526 0.30151 0.30227 0.30882 0.31718 0.32459 0.33270 0.33479 0.34317 0.35229 0.35748 0.36605 0.37738 0.38678 0.39773 0.39933 0.40840 0.41840 0.42092 0.42711 0.43087 0.43825 0.45077 0.45570 0.46165 0.46933 0.48264 0.48422 0.49428 0.50293 0.51122 0.53291 0.54400 0.55334 0.57296 0.59612 0.61474 0.64264 0.65254 0.65735 0.67659 0.69880 0.73855 0.76265 0.78097 0.81219 0.81695 0.83549 0.87579 0.88438 0.90467 0.91514 0.92955 0.94361 0.95973 0.96857 0.98485 1.00254 1.00823 1.01431 1.03806 1.05218 1.06334 1.07161 1.10121 1.10355 1.11256 1.12024 1.13826 1.14543 1.16030 1.16463 1.16745 1.19609 1.19915 1.22327 1.24530 1.28943 1.30211 1.35922 1.37279 1.39905 1.46282 1.50840 1.58921 1.66970 22.33706 22.49635 22.52996 22.57269 22.59284 22.59603 22.60968 22.62821 22.66404 22.66722 22.67012 22.70242 22.75078 22.80518 31.58281 41.49358</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.459729 -0.165813 -0.401278 -0.382828 -0.394414 -0.380588 -0.401475 0.463806 -0.225562 0.539470 -0.384334 -0.409070 -0.491499 -0.418604 -0.351838 -0.715015 0.191425 0.223988 0.214504 0.197368 0.206229 0.197288 0.195364 0.205705 0.190886 0.219547 0.224846 0.231949 0.216876 0.229033 0.223773 0.190554 0.210152 0.249962 0.197101 0.221402 0.340820</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.07178708e+00 -4.14692724e-01 -6.92508895e-01</array>
                  </module>
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               <property>
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.46305622e+02 -6.39159357e-01 1.44469232e+02 -4.75951951e+00 -4.77981710e+00 1.12177187e+02</array>
                  </module>
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               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
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                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                        <array dataType="xsd:double" dictRef="cc:frequency" size="105">27.6343 34.7627 65.1235 72.4698 88.6297 134.1765 164.5004 213.7439 219.6953 227.2909 243.2464 249.4295 270.9575 284.5547 359.6043 378.7681 410.4548 412.6665 426.4222 443.5963 472.7731 492.8248 548.9298 593.6416 636.8709 689.9654 737.2759 776.7940 804.2262 809.9228 820.4360 841.2652 850.9589 883.2272 915.5640 918.6217 922.3857 938.2536 952.6228 954.2040 969.2837 997.2214 1013.3975 1021.7787 1063.1508 1083.8642 1090.2947 1114.0083 1127.6094 1129.9843 1134.1951 1154.4135 1196.2445 1209.8222 1211.7688 1228.7731 1235.5461 1240.3660 1264.5220 1273.2484 1287.4143 1324.0356 1333.0095 1336.6342 1345.6382 1349.5155 1351.6010 1358.0797 1373.5672 1377.7158 1383.2202 1401.7059 1424.8081 1453.5547 1462.2823 1465.1839 1466.4848 1469.4404 1476.0423 1480.3339 1483.3843 1512.9845 1565.7804 1627.5689 2869.3397 2877.5128 2933.7521 2967.7489 2979.6689 2984.9472 2985.1946 2986.4017 3005.8466 3036.7634 3044.5239 3050.6738 3055.5579 3072.4538 3086.9584 3097.2936 3111.3946 3116.4347 3147.3223 3157.7511 3572.6546</array>
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         </module>
      </module>
   </module>
</module>
