<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000239635</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Feb-2018</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="-3.09616"
                        y3="-0.63129"
                        z3="-0.94498"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.28191"
                        y3="0.99012"
                        z3="0.67038"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.60617"
                        y3="1.05827"
                        z3="-0.9730"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.62898"
                        y3="0.16997"
                        z3="0.47323"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.48941"
                        y3="0.7744"
                        z3="-0.35875"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.72542"
                        y3="-0.41955"
                        z3="-0.42377"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.3934"
                        y3="1.3598"
                        z3="0.53925"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.86654"
                        y3="-1.02306"
                        z3="0.40736"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.73593"
                        y3="2.02731"
                        z3="-0.25842"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.9609"
                        y3="-1.61172"
                        z3="-0.48008"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.69881"
                        y3="0.52118"
                        z3="-0.28456"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.33827"
                        y3="-1.25737"
                        z3="-0.49043"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.10395"
                        y3="-1.99468"
                        z3="0.81104"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.23003"
                        y3="-0.61495"
                        z3="1.14483"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.06197"
                        y3="0.94256"
                        z3="1.13779"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.89019"
                        y3="1.56076"
                        z3="-1.02781"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.06342"
                        y3="-0.00115"
                        z3="-1.02381"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.12612"
                        y3="0.3630"
                        z3="-1.09644"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.29601"
                        y3="-1.19458"
                        z3="-1.0874"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.0232"
                        y3="0.57087"
                        z3="1.19729"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.8333"
                        y3="2.10937"
                        z3="1.22811"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.46835"
                        y3="-1.80828"
                        z3="1.07958"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.29981"
                        y3="-0.24887"
                        z3="1.07056"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.37252"
                        y3="2.64014"
                        z3="0.42595"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.32543"
                        y3="2.72343"
                        z3="-1.02492"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.57371"
                        y3="-2.40987"
                        z3="-1.12363"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.77058"
                        y3="-2.0400"
                        z3="0.12149"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.40474"
                        y3="-0.85138"
                        z3="-1.13273"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.13936"
                        y3="0.45818"
                        z3="-1.6549"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.54703"
                        y3="-1.9286"
                        z3="-1.34389"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.11329"
                        y3="-0.4753"
                        z3="-0.40281"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.98075"
                        y3="-2.58356"
                        z3="1.10328"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.24728"
                        y3="-2.67634"
                        z3="0.74213"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.89223"
                        y3="-1.28834"
                        z3="1.62996"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
               </bondArray>
               <formula concise="C10H21NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">166.11249999999995</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/C10H21NO2/c1-3-5-6-7-8-9-11-10(12)13-4-2/h11H,3-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,8,12,6,4,5,7,9,11,3,2,1/CRV:10.3,12.1/rA:34OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7;s8;s1s2s3;s1;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s3;s12;s12;s13;s13;s13;/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-32594.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=000239635.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000239635</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 14 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="34">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="34">0 0 2 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="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">11 12 11 9 11 29 5 6 14 15 7 16 17 8 18 19 9 20 21 10 22 23 24 25 26 27 28 13 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.3864 1.4634 1.2132 1.4856 1.3987 1.0213 1.535 1.5344 1.1074 1.1073 1.5331 1.1075 1.1069 1.5353 1.107 1.107 1.5353 1.1086 1.109 1.527 1.1077 1.1077 1.1177 1.1138 1.096 1.0959 1.0959 1.5141 1.1057 1.1045 1.0959 1.097 1.102</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">11 9 9 11 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 3 3 3 7 7 24 8 8 8 26 26 27 1 1 2 1 1 1 13 13 30 12 12 12 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">12 11 29 29 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 7 24 25 24 25 25 26 27 28 27 28 28 2 3 3 13 30 31 30 31 31 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">116.804 118.1211 115.893 117.3926 111.4034 109.8996 109.9296 109.8559 109.8472 105.7507 111.3228 109.7774 109.6014 109.9642 110.1418 105.8887 111.4493 110.0171 110.0143 109.7426 109.7321 105.7265 112.8019 110.1573 109.7764 109.9606 108.7011 105.1511 111.6912 109.8758 109.883 109.6973 109.699 105.8259 113.403 108.5748 107.0104 109.8289 110.9875 106.7749 111.6432 111.1712 111.6476 107.3826 107.376 107.3869 123.9522 107.9762 127.9141 110.1198 100.3828 108.4992 113.397 112.6572 111.0146 111.5356 111.6832 110.8786 107.9184 107.4561 107.1551</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">12 12 11 11 11 11 11 11 29 29 29 9 9 29 29 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 1 1 1 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">11 11 12 12 12 9 9 9 9 9 9 11 11 11 11 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">2 3 13 30 31 7 24 25 7 24 25 1 2 1 2 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 3 24 25 3 24 25 3 24 25 26 27 28 26 27 28 26 27 28 32 33 34 32 33 34 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">3.5709 -172.183 -75.9024 164.2912 47.8204 87.5023 -34.8669 -149.7779 -59.564 178.0668 63.1558 -161.1175 23.3474 -14.5431 169.9218 179.8626 -58.1417 57.763 57.8661 179.8618 -64.2335 -58.1312 63.8645 179.7692 179.938 57.9732 -58.1124 -58.0402 179.995 63.9093 57.8842 -64.0806 179.8337 177.5534 -59.162 56.1696 55.6661 178.9506 -65.7178 -60.6602 62.6243 177.9559 179.9889 58.0164 -58.0313 -57.8877 -179.8603 64.0921 57.8764 -64.0962 179.8561 71.6763 -166.653 -48.8177 -51.7174 69.9533 -172.2114 -166.332 -44.6612 73.1741 -60.1024 -179.9936 60.1068 61.9729 -57.9183 -177.8179 177.8121 57.9209 -61.9788 -172.315 -51.4613 67.9706 -60.7449 60.1088 179.5407 66.4136 -172.7327 -53.3008</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">182</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 7260 NPrTT= 35847 LenC2= 6320 LenP2D= 20337.</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= 172 RedAO= T EigKep= 1.86D-03 NBF= 172</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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 7 out of a maximum of 182</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="96">0.00299 0.00303 0.00310 0.00322 0.00338 0.00409 0.00437 0.00560 0.00631 0.00823 0.01697 0.01827 0.03401 0.03416 0.03452 0.03471 0.03497 0.04106 0.04761 0.04770 0.04789 0.04799 0.04828 0.05132 0.05305 0.05484 0.05561 0.05691 0.05796 0.05836 0.06780 0.08354 0.08409 0.08417 0.08450 0.08540 0.09727 0.11646 0.12208 0.12259 0.12272 0.12293 0.12373 0.13040 0.13831 0.15628 0.15972 0.16000 0.16002 0.16012 0.16070 0.16126 0.21851 0.21905 0.21906 0.21919 0.21971 0.22008 0.22298 0.23535 0.24626 0.25251 0.28945 0.28995 0.29020 0.29088 0.29168 0.29550 0.30695 0.31537 0.32120 0.32279 0.32718 0.32736 0.32845 0.32850 0.32861 0.32883 0.32899 0.32917 0.32923 0.32995 0.33092 0.33251 0.33594 0.33841 0.34043 0.34134 0.34149 0.34278 0.34902 0.39213 0.43015 0.44149 0.50820 0.83587</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.51699328D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00311003 0.00000424 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000190 0.00000129 0.00000129</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="172">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="172">2.67027 2.81291 2.38058 2.78091 2.59950 1.92742 2.92123 2.91968 2.09758 2.09820 2.91851 2.09960 2.09765 2.92166 2.09835 2.09829 2.92374 2.09299 2.09687 2.91743 2.09607 2.09636 2.08584 2.09339 2.09096 2.08923 2.09103 2.89455 2.08300 2.08706 2.09049 2.08631 2.08443 2.01238 2.12932 2.10262 2.05009 1.97992 1.90499 1.90587 1.90792 1.90724 1.85365 1.97122 1.90576 1.89989 1.90947 1.91356 1.86063 1.97649 1.90922 1.90941 1.90527 1.90531 1.85414 1.99011 1.91908 1.90729 1.89772 1.88261 1.86247 1.97245 1.90477 1.90457 1.91197 1.91230 1.85400 1.98490 1.86454 1.89364 1.91609 1.91718 1.88433 1.93734 1.94666 1.93716 1.88091 1.87784 1.88112 2.17247 1.90520 2.20542 1.93906 1.80961 1.89554 1.95505 1.93823 1.92167 1.91836 1.93586 1.92806 1.88901 1.88875 1.90272 -0.03015 3.12541 -1.48464 2.69549 0.65206 1.73101 -0.38573 -2.41321 -1.35771 2.80874 0.78126 -3.11694 0.03894 -0.02671 3.12917 -3.14092 -1.01229 1.01260 1.01028 3.13891 -1.11938 -1.00917 1.11946 -3.13883 3.14002 1.01070 -1.01365 -1.01281 3.14106 1.11670 1.00903 -1.12029 3.13854 3.11283 -1.03399 1.00480 0.98629 3.12265 -1.12174 -1.04839 1.08797 3.12676 -3.13926 1.01198 -1.00704 -1.00774 -3.13969 1.12448 1.01213 -1.11982 -3.13884 1.10945 -3.08601 -1.01651 -1.03857 1.04915 3.11866 -3.05199 -0.96427 1.10523 -1.04662 3.13882 1.04092 1.08129 -1.01646 -3.11436 3.10868 1.01093 -1.08696 -3.05994 -0.97164 1.14019 -1.04519 1.04310 -3.12825 1.11146 -3.08343 -0.97159</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="172">0.00009 -0.00002 0.00010 -0.00004 0.00013 0.00005 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 0.00002 0.00001 0.00000 0.00001 0.00007 0.00004 -0.00004 0.00001 0.00001 0.00000 -0.00004 0.00002 0.00002 0.00002 0.00002 0.00005 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00009 0.00004 0.00003 -0.00006 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00000 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00006 0.00002 0.00007 -0.00004 -0.00002 0.00000 0.00000 -0.00001 -0.00005 -0.00001 0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00004 0.00002 0.00000 0.00005 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="172">-0.00003 -0.00001 -0.00012 0.00002 0.00005 -0.00002 -0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00002 0.00002 -0.00007 0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00004 0.00003 0.00004 -0.00002 -0.00003 0.00002 0.00001 0.00003 0.00004 -0.00002 0.00004 0.00001 0.00005 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00004 0.00002 -0.00007 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00005 -0.00005 0.00008 -0.00007 0.00007 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00007 0.00012 0.00004 0.00001 -0.00007 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00002 -0.00002 0.00000 0.00007 0.00001 0.00000 -0.00006 0.00010 0.00002 -0.00003 0.00003 -0.00006 -0.00006 -0.00034 -0.00044 0.00044 0.00044 0.00048 0.00104 0.00099 0.00093 -0.00063 -0.00068 -0.00074 -0.00079 -0.00090 0.00082 0.00071 -0.00008 -0.00006 -0.00001 -0.00005 -0.00003 0.00003 -0.00008 -0.00006 0.00000 0.00018 0.00017 0.00015 0.00016 0.00015 0.00012 0.00019 0.00018 0.00016 0.00022 0.00006 0.00011 0.00022 0.00005 0.00010 0.00021 0.00005 0.00010 -0.00014 -0.00011 -0.00011 -0.00013 -0.00011 -0.00011 -0.00011 -0.00008 -0.00008 -0.00034 -0.00023 -0.00029 -0.00019 -0.00008 -0.00014 -0.00022 -0.00011 -0.00017 -0.00001 0.00001 0.00002 -0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00032 -0.00021 -0.00029 -0.00032 -0.00021 -0.00029 -0.00040 -0.00028 -0.00037</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="172">0.00024 -0.00002 0.00012 -0.00014 0.00029 0.00010 -0.00006 0.00001 0.00003 0.00002 0.00007 0.00004 0.00006 0.00003 0.00002 0.00003 0.00024 0.00012 -0.00013 0.00002 0.00003 0.00001 -0.00013 0.00008 0.00006 0.00007 0.00007 0.00016 0.00002 0.00002 0.00003 0.00006 -0.00003 -0.00030 0.00022 0.00024 -0.00039 0.00004 0.00002 -0.00011 0.00001 -0.00001 0.00004 0.00008 -0.00003 0.00002 -0.00002 -0.00010 0.00005 0.00001 -0.00001 -0.00003 -0.00006 0.00006 0.00004 0.00002 -0.00004 -0.00026 0.00030 -0.00002 0.00000 0.00005 -0.00005 -0.00002 0.00004 -0.00006 0.00004 -0.00007 -0.00063 0.00015 0.00018 0.00029 0.00007 -0.00005 -0.00004 0.00004 0.00005 -0.00002 0.00002 0.00015 -0.00019 0.00005 0.00042 -0.00028 0.00007 -0.00004 0.00011 -0.00030 -0.00039 0.00000 0.00008 0.00007 0.00005 0.00021 -0.00174 -0.00214 0.00261 0.00260 0.00306 0.00233 0.00259 0.00277 0.00068 0.00094 0.00112 -0.00145 -0.00186 0.00017 -0.00024 0.00005 0.00006 0.00011 0.00000 0.00000 0.00005 0.00000 0.00000 0.00006 -0.00012 -0.00004 -0.00006 -0.00006 0.00002 0.00000 -0.00001 0.00007 0.00005 -0.00079 -0.00041 -0.00059 -0.00079 -0.00041 -0.00059 -0.00078 -0.00041 -0.00058 0.00019 0.00014 0.00012 0.00014 0.00009 0.00007 0.00018 0.00013 0.00012 0.00173 0.00101 0.00137 0.00155 0.00082 0.00119 0.00140 0.00067 0.00104 -0.00015 -0.00015 -0.00018 -0.00015 -0.00015 -0.00018 -0.00011 -0.00011 -0.00014 -0.00096 -0.00113 -0.00082 -0.00107 -0.00124 -0.00093 -0.00141 -0.00159 -0.00127</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="172">0.00021 -0.00002 0.00000 -0.00012 0.00034 0.00008 -0.00007 -0.00001 0.00005 0.00004 0.00005 0.00005 0.00007 0.00003 0.00004 0.00005 0.00017 0.00013 -0.00011 -0.00002 0.00004 0.00002 -0.00016 0.00009 0.00009 0.00009 0.00010 0.00015 -0.00001 0.00005 0.00003 0.00010 0.00001 -0.00032 0.00024 0.00024 -0.00034 0.00004 0.00002 -0.00012 -0.00001 0.00001 0.00007 0.00007 -0.00003 0.00005 0.00000 -0.00017 0.00008 -0.00001 0.00000 -0.00004 -0.00005 0.00005 0.00006 -0.00003 -0.00009 -0.00018 0.00023 0.00004 0.00003 0.00003 -0.00006 -0.00002 0.00004 -0.00003 0.00005 -0.00014 -0.00051 0.00018 0.00019 0.00022 0.00005 -0.00004 -0.00006 0.00005 0.00003 -0.00001 0.00002 0.00019 -0.00022 0.00003 0.00040 -0.00028 0.00014 -0.00002 0.00011 -0.00037 -0.00029 0.00002 0.00005 0.00010 -0.00001 0.00015 -0.00208 -0.00258 0.00305 0.00304 0.00353 0.00337 0.00358 0.00369 0.00005 0.00026 0.00038 -0.00224 -0.00276 0.00099 0.00048 -0.00003 0.00000 0.00010 -0.00005 -0.00003 0.00008 -0.00008 -0.00006 0.00005 0.00006 0.00013 0.00008 0.00009 0.00017 0.00012 0.00018 0.00025 0.00020 -0.00057 -0.00035 -0.00048 -0.00057 -0.00036 -0.00048 -0.00057 -0.00036 -0.00048 0.00005 0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00007 0.00005 0.00004 0.00139 0.00077 0.00108 0.00136 0.00074 0.00105 0.00118 0.00056 0.00087 -0.00016 -0.00014 -0.00016 -0.00019 -0.00017 -0.00019 -0.00013 -0.00011 -0.00013 -0.00128 -0.00134 -0.00111 -0.00139 -0.00145 -0.00122 -0.00181 -0.00187 -0.00164</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="172">2.67048 2.81289 2.38059 2.78078 2.59984 1.92750 2.92116 2.91967 2.09764 2.09824 2.91856 2.09965 2.09771 2.92169 2.09840 2.09834 2.92391 2.09312 2.09676 2.91742 2.09611 2.09639 2.08568 2.09348 2.09105 2.08932 2.09113 2.89470 2.08299 2.08710 2.09053 2.08641 2.08445 2.01206 2.12957 2.10286 2.04974 1.97995 1.90501 1.90575 1.90791 1.90725 1.85373 1.97129 1.90573 1.89995 1.90948 1.91339 1.86071 1.97648 1.90921 1.90937 1.90522 1.90537 1.85420 1.99009 1.91898 1.90711 1.89795 1.88265 1.86249 1.97248 1.90472 1.90455 1.91201 1.91227 1.85405 1.98476 1.86403 1.89383 1.91628 1.91740 1.88438 1.93730 1.94660 1.93721 1.88094 1.87783 1.88114 2.17266 1.90499 2.20545 1.93946 1.80933 1.89569 1.95502 1.93834 1.92131 1.91807 1.93588 1.92811 1.88911 1.88874 1.90286 -0.03222 3.12282 -1.48159 2.69853 0.65560 1.73438 -0.38215 -2.40952 -1.35765 2.80900 0.78164 -3.11919 0.03618 -0.02572 3.12965 -3.14095 -1.01229 1.01271 1.01022 3.13888 -1.11930 -1.00925 1.11941 -3.13877 3.14007 1.01083 -1.01357 -1.01272 3.14123 1.11683 1.00920 -1.12004 3.13875 3.11227 -1.03434 1.00433 0.98571 3.12229 -1.12223 -1.04897 1.08761 3.12628 -3.13921 1.01200 -1.00703 -1.00774 -3.13971 1.12444 1.01220 -1.11977 -3.13880 1.11084 -3.08523 -1.01542 -1.03721 1.04989 3.11971 -3.05082 -0.96371 1.10610 -1.04678 3.13868 1.04076 1.08111 -1.01663 -3.11454 3.10856 1.01082 -1.08709 -3.06122 -0.97299 1.13908 -1.04658 1.04165 -3.12947 1.10965 -3.08530 -0.97323</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">0.000128 0.000025 0.009747 0.003108</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">-5.614913e-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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">11 12 11 9 11 29 5 6 14 15 7 16 17 8 18 19 9 20 21 10 22 23 24 25 26 27 28 13 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.413 1.4885 1.2598 1.4716 1.3756 1.0199 1.5458 1.545 1.11 1.1103 1.5444 1.1111 1.11 1.5461 1.1104 1.1104 1.5472 1.1076 1.1096 1.5438 1.1092 1.1093 1.1038 1.1078 1.1065 1.1056 1.1065 1.5317 1.1023 1.1044 1.1062 1.104 1.103</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">11 9 9 11 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 3 3 3 7 7 24 8 8 8 26 26 27 1 1 2 1 1 1 13 13 30 12 12 12 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">12 11 29 29 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 7 24 25 24 25 25 26 27 28 27 28 28 2 3 3 13 30 31 30 31 31 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">115.3009 122.0013 120.4714 117.4613 113.4408 109.148 109.1983 109.3159 109.277 106.2066 112.9428 109.1922 108.8559 109.4048 109.6389 106.6064 113.2446 109.39 109.4012 109.164 109.1665 106.2342 114.0251 109.955 109.2795 108.7314 107.8656 106.7114 113.013 109.1355 109.1238 109.5479 109.5666 106.2264 113.7266 106.8305 108.4978 109.7838 109.8462 107.964 111.0013 111.5352 110.9908 107.7682 107.5922 107.7804 124.4733 109.1601 126.3612 111.0997 103.6828 108.6065 112.0158 111.0526 110.1038 109.9141 110.9166 110.47 108.2325 108.2173 109.0176</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">12 12 11 11 11 11 11 11 29 29 29 9 9 29 29 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 1 1 1 30 30 30 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">11 11 12 12 12 9 9 9 9 9 9 11 11 11 11 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">2 3 13 30 31 7 24 25 7 24 25 1 2 1 2 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 3 24 25 3 24 25 3 24 25 26 27 28 26 27 28 26 27 28 32 33 34 32 33 34 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">-1.7272 179.0726 -85.0636 154.4404 37.3605 99.1796 -22.1005 -138.2668 -77.7908 160.9291 44.7628 -178.5877 2.231 -1.5304 179.2884 -179.9617 -57.9999 58.018 57.8845 179.8463 -64.1358 -57.8212 64.1406 -179.8415 179.9098 57.909 -58.0781 -58.0298 179.9695 63.9823 57.813 -64.1877 179.8251 178.3522 -59.2432 57.571 56.51 178.9147 -64.2712 -60.0684 62.3362 179.1504 -179.8664 57.982 -57.6992 -57.7394 -179.891 64.4277 57.9905 -64.1611 -179.8424 63.5671 -176.8153 -58.2415 -59.5056 60.112 178.6858 -174.8664 -55.2487 63.3251 -59.9668 179.8409 59.6403 61.9535 -58.2388 -178.4395 178.1145 57.9222 -62.2785 -175.3216 -55.6711 65.3282 -59.8851 59.7653 -179.2354 63.6822 -176.6674</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.096158"
                                 y3="-0.631288"
                                 z3="-0.944976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.281905"
                                 y3="0.990119"
                                 z3="0.670378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.606169"
                                 y3="1.058273"
                                 z3="-0.973003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.628979"
                                 y3="0.169966"
                                 z3="0.473232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.489414"
                                 y3="0.774398"
                                 z3="-0.358751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.725419"
                                 y3="-0.419545"
                                 z3="-0.423765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.3934"
                                 y3="1.359804"
                                 z3="0.539254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.866543"
                                 y3="-1.023061"
                                 z3="0.407356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.735929"
                                 y3="2.027311"
                                 z3="-0.258423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.960895"
                                 y3="-1.611715"
                                 z3="-0.480078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.69881"
                                 y3="0.521182"
                                 z3="-0.284556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.338273"
                                 y3="-1.25737"
                                 z3="-0.490429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.103948"
                                 y3="-1.99468"
                                 z3="0.811044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.230035"
                                 y3="-0.614953"
                                 z3="1.144832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.061967"
                                 y3="0.942562"
                                 z3="1.137792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.890192"
                                 y3="1.560758"
                                 z3="-1.027807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.063424"
                                 y3="-0.00115"
                                 z3="-1.023814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.126118"
                                 y3="0.363001"
                                 z3="-1.09644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.296009"
                                 y3="-1.194578"
                                 z3="-1.087397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.0232"
                                 y3="0.570871"
                                 z3="1.197287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.833298"
                                 y3="2.10937"
                                 z3="1.228107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.468346"
                                 y3="-1.808275"
                                 z3="1.079577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.299811"
                                 y3="-0.24887"
                                 z3="1.070558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.372523"
                                 y3="2.640142"
                                 z3="0.425951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.32543"
                                 y3="2.723428"
                                 z3="-1.024922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.573709"
                                 y3="-2.409867"
                                 z3="-1.123633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.770575"
                                 y3="-2.039998"
                                 z3="0.121486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.404742"
                                 y3="-0.851377"
                                 z3="-1.132734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.139361"
                                 y3="0.458181"
                                 z3="-1.654901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.547027"
                                 y3="-1.928597"
                                 z3="-1.343885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.113289"
                                 y3="-0.475295"
                                 z3="-0.402808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.980746"
                                 y3="-2.583561"
                                 z3="1.103279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.247275"
                                 y3="-2.676344"
                                 z3="0.742125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.892233"
                                 y3="-1.288343"
                                 z3="1.629964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                        </bondArray>
                        <formula concise="C10H21NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">166.11249999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H21NO2/c1-3-5-6-7-8-9-11-10(12)13-4-2/h11H,3-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,8,12,6,4,5,7,9,11,3,2,1/CRV:10.3,12.1/rA:34OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7;s8;s1s2s3;s1;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s3;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.296265 0.000000 2.252880 2.348071 0.000000 5.952354 5.970768 4.562583 0.000000 4.831882 4.885809 3.168679 1.534973 0.000000 6.844736 7.230968 5.559806 1.534375 2.535635 0.000000 4.283036 3.696177 2.525098 2.533355 1.533088 3.898184 0.000000 8.086216 8.397576 6.937820 2.536601 3.901638 1.535304 5.069956 0.000000 3.620799 2.901798 1.485590 3.912500 2.555779 5.090979 1.535330 6.413714 0.000000 9.121819 9.670700 8.039420 3.896774 5.069753 2.534126 6.392649 1.526977 7.624900 0.000000 1.386444 1.213178 1.398675 5.392859 4.196528 6.494233 3.308128 7.752290 2.474269 8.920648 0.000000 1.463366 2.741276 3.613789 7.176944 6.173116 8.107375 5.504414 9.251462 4.880557 10.305267 2.427647 0.000000 2.440919 3.099124 4.329232 7.080404 6.349954 8.081138 5.617168 9.031983 5.353851 10.154542 3.082907 1.514056 0.000000 5.721529 5.760455 4.690562 1.107385 2.177057 2.175972 2.763986 2.767959 4.212793 4.189652 5.256184 6.799224 6.491102 0.000000 6.688604 6.361246 5.124484 1.107259 2.177348 2.175768 2.766512 2.766533 4.189285 4.188749 5.948713 7.890143 7.751419 1.765790 0.000000 5.447533 5.473577 3.532709 2.175598 1.107529 2.766681 2.176338 4.194577 2.775993 5.189915 4.763620 6.857434 7.207789 3.093472 2.538709 0.000000 4.207780 4.768101 2.872575 2.172876 1.106911 2.760676 2.178144 4.190020 2.817472 5.184090 3.869591 5.571438 5.834604 2.537865 3.091489 1.767235 0.000000 7.291970 7.641579 5.775617 2.177741 2.768689 1.106991 4.195509 2.175040 5.206890 2.765106 6.874869 8.639373 8.771040 3.094321 2.541673 2.537459 3.085122 0.000000 6.418518 7.150638 5.396274 2.177722 2.769761 1.107012 4.194759 2.174921 5.227264 2.764861 6.286990 7.657844 7.681380 2.540691 3.094125 3.093824 2.532341 1.764997 0.000000 3.934151 3.327546 2.730112 2.778315 2.179605 4.202485 1.108593 5.203287 2.179058 6.586853 3.058957 4.981035 4.835674 2.546762 3.108046 3.097094 2.537962 4.745654 4.399289 0.000000 5.260620 4.301009 3.449738 2.748744 2.175030 4.181920 1.108999 5.172313 2.163095 6.561754 4.157677 6.405736 6.433783 3.062637 2.517253 2.550911 3.094899 4.392720 4.726793 1.761113 0.000000 7.918702 8.250142 7.023526 2.768459 4.196787 2.177280 5.189784 1.107702 6.602003 2.167686 7.658678 8.962419 8.578524 2.537383 3.090048 4.736911 4.391292 3.092994 2.539050 5.084110 5.346361 0.000000 8.642969 8.679924 7.319653 2.768676 4.196323 2.177347 5.190663 1.107669 6.586148 2.167683 8.149064 9.815621 9.567961 3.092419 2.536134 4.393562 4.732307 2.539256 3.092953 5.387252 5.053301 1.767246 0.000000 3.943680 2.535362 2.124611 4.702768 3.505345 6.006056 2.184167 7.235008 1.117668 8.525151 2.598817 4.982572 5.393566 4.908244 4.801374 3.731460 3.874543 6.143134 6.228201 2.587956 2.406412 7.370983 7.299449 0.000000 4.351717 3.823499 2.101364 4.182483 2.745207 5.162271 2.196095 6.560807 1.113826 7.655599 3.321289 5.677618 6.317318 4.731070 4.395825 2.502157 3.058144 5.039148 5.335681 3.108546 2.606887 6.924272 6.698427 1.791193 0.000000 8.852223 9.654029 7.975044 4.228114 5.235079 2.804884 6.619004 2.183401 7.762002 1.095957 8.816443 9.998829 9.877874 4.421290 4.760428 5.416950 5.114152 3.128107 2.581890 6.752545 6.958856 2.537297 3.091828 8.726623 7.820505 0.000000 10.023683 10.513574 8.998168 4.707492 6.003508 3.492297 7.238891 2.177434 8.546048 1.095850 9.818033 11.153181 10.896458 4.867699 4.866448 6.172881 6.167673 3.775037 3.774751 7.357266 7.327559 2.504375 2.504401 9.397151 8.623095 1.766243 0.000000 9.505303 10.023645 8.236927 4.228316 5.234753 2.804976 6.619751 2.183440 7.748577 1.095935 9.245430 10.769854 10.747929 4.761447 4.421272 5.119626 5.409661 2.582278 3.127949 6.983568 6.736511 3.091861 2.537397 8.666375 7.621422 1.766236 1.766273 0.000000 2.349466 3.206302 1.021276 4.337327 2.947958 5.094329 2.824287 6.520572 2.138943 7.488546 2.076944 3.812105 4.570141 4.510316 5.068029 3.284374 2.336989 5.295867 4.767198 3.064880 3.863877 6.637814 7.027872 3.024114 2.488112 7.319375 8.483132 7.674705 0.000000 1.986746 3.765195 4.208039 7.694215 6.686949 8.459150 6.226364 9.617803 5.599277 10.548128 3.246460 1.105672 2.201001 7.338116 8.502886 7.328935 5.940931 8.974190 7.881484 5.759332 7.201959 9.336198 10.276733 5.838079 6.290068 10.134566 11.412617 11.006645 4.172005 0.000000 2.094540 2.579367 3.869993 7.818345 6.720071 8.838909 5.880365 10.027635 5.044320 11.132609 2.614701 1.104522 2.191058 7.505938 8.439110 7.320170 6.225933 9.303253 8.467722 5.437258 6.685976 9.786829 10.519255 4.938230 5.791584 10.884580 11.997892 11.547262 4.269803 1.821638 0.000000 3.399763 3.980534 5.381605 8.117067 7.434809 9.100117 6.689521 9.994427 6.413489 11.098244 4.095454 2.170590 1.095882 7.474791 8.781797 8.302210 6.908355 9.821200 8.673696 5.876780 7.472770 9.480874 10.542377 6.384757 7.373285 10.788226 11.804784 11.731562 5.622810 2.570156 2.594350 0.000000 2.655447 3.667328 4.425184 6.534841 5.962866 7.420977 5.439316 8.287307 5.425157 9.349738 3.402802 2.173236 1.096952 5.866211 7.284200 6.890520 5.371902 8.184428 6.953945 4.598504 6.307956 7.771629 8.891185 5.646210 6.388832 9.020079 10.057209 10.000352 4.473732 2.569031 3.104432 1.773122 0.000000 2.774126 2.546506 4.184272 6.781659 6.096885 7.937332 5.154511 8.847672 4.951951 10.081715 2.892063 2.167020 1.101982 6.178266 7.319841 6.972629 5.766970 8.628683 7.685289 4.314314 5.834088 8.394792 9.267530 4.819915 5.988724 9.921904 10.795183 10.670105 4.628065 3.111665 2.506828 1.771961 1.769400 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3572955 0.2219706 0.2039187</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-9.92869 -9.89278 -9.89225 -9.88757 -9.88618 -9.88517 -9.88062 -9.87495 -1.01455 -0.93259 -0.84182 -0.73537 -0.70837 -0.69042 -0.65872 -0.61307 -0.58372 -0.54878 -0.53150 -0.51595 -0.51090 -0.47825 -0.43754 -0.42306 -0.41313 -0.40212 -0.39456 -0.38431 -0.38145 -0.37932 -0.36051 -0.35504 -0.34398 -0.33945 -0.33437 -0.31616 -0.31216 -0.30428 -0.30104 -0.29047 -0.28787 -0.28316 -0.27550 -0.26249 -0.24256 -0.22460 -0.20902</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="120">0.00646 0.05807 0.07582 0.08339 0.09022 0.09555 0.10665 0.11071 0.11622 0.12021 0.12964 0.13910 0.14623 0.15007 0.15484 0.16229 0.16379 0.16796 0.17626 0.18188 0.18401 0.18854 0.19259 0.19657 0.20428 0.20762 0.21565 0.22137 0.23019 0.24327 0.25071 0.25303 0.26214 0.26455 0.27133 0.27446 0.27957 0.28863 0.29437 0.30274 0.30861 0.31094 0.32186 0.32415 0.33672 0.34967 0.35887 0.36668 0.37633 0.38046 0.39108 0.41908 0.42162 0.43805 0.45013 0.46885 0.49063 0.50279 0.50713 0.51438 0.52820 0.54770 0.56718 0.57258 0.61805 0.66530 0.68338 0.74619 0.77559 0.79440 0.81778 0.82577 0.84505 0.85705 0.86718 0.89034 0.90521 0.91643 0.93862 0.95234 0.98459 0.99166 1.00104 1.01839 1.02838 1.04512 1.07457 1.08318 1.09185 1.09590 1.10586 1.11586 1.13668 1.16160 1.16947 1.17424 1.18174 1.20560 1.23574 1.24723 1.26052 1.32634 1.38704 1.45657 1.48335 1.67533 1.72696 22.37867 22.48105 22.49738 22.55786 22.59580 22.62892 22.63431 22.66497 22.68123 22.68848 31.49268 41.53446 41.54892</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="172">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="172">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="172">-18.78371 -18.73859 -14.01527 -10.03201 -9.94762 -9.92869 -9.89278 -9.89225 -9.88757 -9.88618 -9.88517 -9.88062 -9.87495 -1.01455 -0.93259 -0.84182 -0.73537 -0.70837 -0.69042 -0.65872 -0.61307 -0.58372 -0.54878 -0.53150 -0.51595 -0.51090 -0.47825 -0.43754 -0.42306 -0.41313 -0.40212 -0.39456 -0.38431 -0.38145 -0.37932 -0.36051 -0.35504 -0.34398 -0.33945 -0.33437 -0.31616 -0.31216 -0.30428 -0.30104 -0.29047 -0.28787 -0.28316 -0.27550 -0.26249 -0.24256 -0.22460 -0.20902 0.00646 0.05807 0.07582 0.08339 0.09022 0.09555 0.10665 0.11071 0.11622 0.12021 0.12964 0.13910 0.14623 0.15007 0.15484 0.16229 0.16379 0.16796 0.17626 0.18188 0.18401 0.18854 0.19259 0.19657 0.20428 0.20762 0.21565 0.22137 0.23019 0.24327 0.25071 0.25303 0.26214 0.26455 0.27133 0.27446 0.27957 0.28863 0.29437 0.30274 0.30861 0.31094 0.32186 0.32415 0.33672 0.34967 0.35887 0.36668 0.37633 0.38046 0.39108 0.41908 0.42162 0.43805 0.45013 0.46885 0.49063 0.50279 0.50713 0.51438 0.52820 0.54770 0.56718 0.57258 0.61805 0.66530 0.68338 0.74619 0.77559 0.79440 0.81778 0.82577 0.84505 0.85705 0.86718 0.89034 0.90521 0.91643 0.93862 0.95234 0.98459 0.99166 1.00104 1.01839 1.02838 1.04512 1.07457 1.08318 1.09185 1.09590 1.10586 1.11586 1.13668 1.16160 1.16947 1.17424 1.18174 1.20560 1.23574 1.24723 1.26052 1.32634 1.38704 1.45657 1.48335 1.67533 1.72696 22.37867 22.48105 22.49738 22.55786 22.59580 22.62892 22.63431 22.66497 22.68123 22.68848 31.49268 41.53446 41.54892</array>
                     <matrix cols="172"
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                             rows="172">1.13232 0.85939 0.94534 0.87379 1.11062 1.10408 1.23351 0.31424 0.28703 0.43222 1.13242 0.85927 0.96951 0.83020 1.15473 1.19883 1.06888 0.36420 0.39273 0.28155 1.15920 0.83114 0.82758 0.71822 0.99939 1.04956 1.04767 0.20533 0.25241 0.26615 1.17429 0.81421 0.72456 0.61260 0.87615 0.90597 0.87989 0.07688 0.16632 0.13863 1.17429 0.81422 0.72464 0.60614 0.87659 0.90616 0.88013 0.08312 0.16442 0.14478 1.17430 0.81423 0.72542 0.60496 0.87687 0.90430 0.87896 0.07626 0.16629 0.13768 1.17429 0.81419 0.72534 0.60858 0.87672 0.90681 0.88192 0.07399 0.17746 0.13162 1.17429 0.81427 0.72503 0.59893 0.87331 0.90478 0.88244 0.08150 0.16614 0.13787 1.17433 0.81424 0.72845 0.65339 0.87553 0.84908 0.90007 0.12744 0.12553 0.18488 1.17423 0.81434 0.72641 0.67308 0.89971 0.91542 0.90397 0.18566 0.21995 0.19569 1.17446 0.81435 0.80198 0.12758 0.85446 0.80853 0.83526 0.08761 0.10148 0.10950 1.17443 0.81421 0.75297 0.58727 0.75415 0.90574 0.92424 0.09138 0.13769 0.11456 1.17420 0.81439 0.72814 0.66732 0.92668 0.92075 0.88762 0.21948 0.19940 0.14811 0.51445 0.28890 0.51444 0.29163 0.51468 0.28689 0.51643 0.29935 0.51488 0.29333 0.51486 0.29310 0.51188 0.26758 0.51242 0.28704 0.51490 0.28736 0.51491 0.28783 0.50524 0.24536 0.51222 0.27525 0.51508 0.27157 0.51554 0.26525 0.51510 0.27160 0.49469 0.19794 0.51566 0.26914 0.51234 0.26239 0.51153 0.27154 0.51136 0.26533 0.50733 0.22810</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.8805 -1.1313 -0.7956</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3343</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.5846 -80.1914 -83.2954</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.6220 2.7740 -1.4934</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.2274 2.1657 -0.9383 9.6220 2.7740 -1.4934</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-50.9854 14.6601 19.6285 -8.6015 -28.9931 -1.9109 -1.8730 2.8344 7.3003 2.9224</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5904.4719 -890.6268 -337.1342 310.0360 99.9670 140.0330 15.1209 14.4379 13.0409 -1147.3745 -1086.1650 -204.9040 -20.9504 9.8124 54.1535</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="-3.281133"
                                 y3="-0.541673"
                                 z3="-0.993047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.243142"
                                 y3="0.959325"
                                 z3="0.835713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.576946"
                                 y3="0.952439"
                                 z3="-0.824938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.739328"
                                 y3="0.285618"
                                 z3="0.477136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.502758"
                                 y3="0.753527"
                                 z3="-0.323868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.77707"
                                 y3="-0.471705"
                                 z3="-0.381156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.473706"
                                 y3="1.509762"
                                 z3="0.544667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.012802"
                                 y3="-0.935614"
                                 z3="0.423894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.755906"
                                 y3="2.0248"
                                 z3="-0.240541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="6.047627"
                                 y3="-1.688759"
                                 z3="-0.43944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.731099"
                                 y3="0.507674"
                                 z3="-0.222963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.530383"
                                 y3="-1.14194"
                                 z3="-0.450114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.216346"
                                 y3="-2.230599"
                                 z3="0.580614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.407124"
                                 y3="-0.366425"
                                 z3="1.311742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.225008"
                                 y3="1.166765"
                                 z3="0.946714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.834236"
                                 y3="1.408548"
                                 z3="-1.15785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.020166"
                                 y3="-0.131671"
                                 z3="-0.788289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.109856"
                                 y3="0.179334"
                                 z3="-1.216855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.294245"
                                 y3="-1.355252"
                                 z3="-0.849282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.122289"
                                 y3="0.857764"
                                 z3="1.368137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.96605"
                                 y3="2.384271"
                                 z3="1.018035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.680022"
                                 y3="-1.587479"
                                 z3="1.257343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.492956"
                                 y3="-0.052728"
                                 z3="0.893594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.414436"
                                 y3="2.600838"
                                 z3="0.432395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.426354"
                                 y3="2.698907"
                                 z3="-1.055488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.601824"
                                 y3="-2.594191"
                                 z3="-0.893056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.921207"
                                 y3="-2.006435"
                                 z3="0.159087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.417077"
                                 y3="-1.049184"
                                 z3="-1.263361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.278559"
                                 y3="0.478851"
                                 z3="-1.677561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.032659"
                                 y3="-1.550199"
                                 z3="-1.342334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.142677"
                                 y3="-0.338187"
                                 z3="-0.004214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.15251"
                                 y3="-2.720337"
                                 z3="0.908522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.555294"
                                 y3="-3.002637"
                                 z3="0.14951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.727308"
                                 y3="-1.792909"
                                 z3="1.467154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                        </bondArray>
                        <formula concise="C10H21NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">166.11249999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H21NO2/c1-3-5-6-7-8-9-11-10(12)13-4-2/h11H,3-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,8,12,6,4,5,7,9,11,3,2,1/CRV:10.3,12.1/rA:34OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7;s8;s1s2s3;s1;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s3;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.366178 0.000000 2.272638 2.352449 0.000000 6.252344 6.030954 4.557442 0.000000 5.001096 4.889842 3.126534 1.545850 0.000000 7.085022 7.267186 5.557932 1.545027 2.583983 0.000000 4.546621 3.768640 2.528162 2.576070 1.544408 3.961764 0.000000 8.423317 8.480625 6.967718 2.581264 3.966453 1.546076 5.157309 0.000000 3.678290 2.912027 1.471593 3.969443 2.593192 5.176889 1.547178 6.517938 0.000000 9.415310 9.744576 8.078283 3.960191 5.160809 2.576830 6.501354 1.543839 7.753590 0.000000 1.413044 1.259751 1.375594 5.519513 4.242190 6.583348 3.444447 7.903765 2.490656 9.051918 0.000000 1.488530 2.779507 3.640014 7.466352 6.325150 8.334731 5.749958 9.585344 4.931413 10.592140 2.451580 0.000000 2.490683 3.344819 4.367348 7.397530 6.513927 8.240958 5.999015 9.320875 5.545931 10.328758 3.217115 1.531730 0.000000 6.139953 5.823205 4.709312 1.109994 2.178850 2.180307 2.801176 2.811015 4.258203 4.250702 5.433296 7.199622 6.919540 0.000000 7.000807 6.472427 5.122836 1.110319 2.179745 2.180044 2.801598 2.808833 4.241871 4.247661 6.105551 8.211414 8.188397 1.775627 0.000000 5.476999 5.473195 3.457605 2.180216 1.111061 2.813042 2.181708 4.254444 2.816036 5.278456 4.746354 6.893058 7.271532 3.094772 2.534145 0.000000 4.325644 4.690784 2.814539 2.175075 1.110026 2.807472 2.183963 4.249336 2.846898 5.274617 3.847121 5.651867 5.805208 2.527626 3.091520 1.780888 0.000000 7.429446 7.673852 5.752479 2.181570 2.814975 1.110401 4.253774 2.179559 5.294769 2.801625 6.920571 8.774246 8.852362 3.096926 2.537520 2.587063 3.134738 0.000000 6.627079 7.136799 5.390226 2.181690 2.816457 1.110368 4.255214 2.179566 5.310277 2.803625 6.337787 7.837706 7.695441 2.536688 3.096928 3.140928 2.583081 1.776312 0.000000 4.372287 3.408800 2.775958 2.823142 2.186193 4.264380 1.107564 5.293856 2.172796 6.697891 3.285725 5.380726 5.383487 2.592738 3.146417 3.100764 2.536797 4.800327 4.458216 0.000000 5.535717 4.447585 3.451598 2.800256 2.179011 4.244546 1.109615 5.267907 2.162953 6.673548 4.327887 6.693311 6.953099 3.119181 2.567158 2.537767 3.097693 4.442972 4.784496 1.778968 0.000000 8.338942 8.333097 7.066592 2.807758 4.251534 2.178292 5.271992 1.109192 6.696381 2.181668 7.842556 9.377924 8.945217 2.580697 3.130402 4.786213 4.438303 3.093279 2.532227 5.173433 5.442945 0.000000 8.987943 8.794715 7.344878 2.805420 4.248993 2.178256 5.268397 1.109349 6.682116 2.182026 8.318404 10.171493 9.955482 3.129795 2.575573 4.441845 4.779207 2.533933 3.093302 5.467929 5.142697 1.774439 0.000000 3.923241 2.490260 2.079548 4.755629 3.534758 6.087209 2.183605 7.335935 1.103777 8.651192 2.558209 4.949378 5.587079 4.917542 4.883188 3.808452 3.857974 6.253120 6.282119 2.505084 2.461014 7.440763 7.413919 0.000000 4.319146 3.812752 2.104084 4.265495 2.835709 5.308133 2.187389 6.706916 1.107775 7.844971 3.287317 5.653463 6.429688 4.798816 4.437196 2.604951 3.189982 5.191483 5.506504 3.092697 2.517396 7.056725 6.812390 1.788776 0.000000 9.117552 9.687597 8.007369 4.285394 5.322925 2.845473 6.723621 2.198222 7.885530 1.106487 8.916737 10.245333 9.934805 4.475509 4.814436 5.503340 5.202554 3.165952 2.619505 6.859613 7.065957 2.547039 3.108537 8.830235 8.023852 0.000000 10.371147 10.609786 9.052174 4.779411 6.100018 3.540178 7.354087 2.204267 8.680359 1.105574 9.981669 11.500321 11.147781 4.939149 4.934718 6.266874 6.263749 3.817656 3.820432 7.476010 7.448489 2.530732 2.529105 9.528096 8.809205 1.786962 0.000000 9.715241 10.087619 8.252461 4.282156 5.318171 2.842781 6.718693 2.198117 7.870656 1.106524 9.337845 10.978017 10.856595 4.814253 4.470365 5.201347 5.494922 2.614323 3.164999 7.084179 6.834258 3.108227 2.549388 8.805160 7.805379 1.785723 1.787130 0.000000 2.349538 3.225986 1.019944 4.563275 3.105424 5.305055 3.011895 6.782186 2.174431 7.739799 2.055859 3.835094 4.590322 4.820237 5.257581 3.289974 2.539228 5.416363 4.996051 3.373756 3.991884 6.956153 7.262702 2.995532 2.458023 7.576194 8.762768 7.856798 0.000000 2.051090 3.774119 4.298005 8.190512 7.004006 8.927392 6.576032 10.218051 5.682005 11.117876 3.284054 1.102277 2.197052 7.987228 8.989477 7.479470 6.241464 9.305516 8.343766 6.302256 7.552213 10.054645 10.864179 5.785527 6.273375 10.695046 12.056423 11.460965 4.280501 0.000000 2.117674 2.448928 3.879915 7.921291 6.742094 8.928706 5.938009 10.182040 4.988318 11.279911 2.564964 1.104423 2.186626 7.663683 8.554957 7.284180 6.215952 9.346000 8.539919 5.570774 6.765599 9.981867 10.677277 4.767419 5.707261 11.014713 12.179779 11.649845 4.289411 1.808769 0.000000 3.444502 4.146191 5.410991 8.455943 7.607832 9.298226 7.048435 10.332166 6.570144 11.328029 4.190888 2.173539 1.106242 7.927897 9.235465 8.374497 6.905236 9.935630 8.735045 6.390427 7.969053 9.903723 10.974621 6.520338 7.453998 10.904921 12.118001 11.889709 5.650675 2.539673 2.551043 0.000000 2.727076 4.033046 4.528358 7.109305 6.317969 7.775010 6.062238 8.818170 5.767480 9.710264 3.624957 2.184614 1.104030 6.621995 7.999495 7.086238 5.482403 8.411089 7.115311 5.469220 7.086301 8.429139 9.546017 6.005184 6.614370 9.225323 10.523763 10.259647 4.543398 2.552995 3.105271 1.790780 0.000000 2.795935 2.864948 4.173089 6.864240 6.086517 7.840760 5.422835 8.843803 5.130336 9.959684 3.023509 2.178212 1.103034 6.300021 7.573983 6.933307 5.512281 8.515562 7.406729 4.674962 6.299060 8.412456 9.400557 5.071994 6.118532 9.656363 10.730681 10.531732 4.587646 3.107423 2.506873 1.789802 1.797002 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3199871 0.2126116 0.1943982</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= 166 166 166 166 167 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 7260 NPrTT= 35847 LenC2= 6256 LenP2D= 20084.</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= 172 RedAO= T EigKep= 2.00D-03 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 167 167 167 167 167 MxSgAt= 34 MxSgA2= 34.</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">-597.699130435730</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.727967264683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028836828953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.974830099379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.246862834696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.940263806621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.034566292759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.073074940938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.132811134317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.088957969526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015883028589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.089391224416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000433254890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.089466434081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075209664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.089475945396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009511316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.089594059541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000118114145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.089594163523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.089594202891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.089594225360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.089594237143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.089594237301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.089594237324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.089594237328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-598.089594237</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.954653419832e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.995984062920e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.001472679071e+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=113383087.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109434 IEndB=      109434 NGot=   939524096 MDV=   828729782</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   828729782 LenY=   828699757</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=  14878 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">7.39839416e-01 -4.45093838e-01 -3.13027995e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">8 8 7 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">0.009461382 -0.006795533 -0.014579557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026284964 0.029203333 0.052418989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004115208 0.003700524 0.019317462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000494940 -0.000747941 -0.006154132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000437401 0.000831091 0.005080495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001276605 -0.000715520 0.005852515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000632248 0.002909643 0.002014720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000853371 -0.000514124 -0.000533472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010535429 0.011426893 -0.002552347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005275239 -0.002882829 0.002031171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031967820 -0.011934671 -0.054872298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001724119 -0.002889280 -0.008336678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000498717 -0.001241428 0.011710667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000876142 -0.001571482 -0.000122535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000630537 0.001881625 -0.000188577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000754192 0.001895874 0.000188952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000427372 -0.002804331 -0.000590026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000964379 0.001983148 -0.000095678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001085760 -0.001916372 -0.000072288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001631330 -0.000175556 -0.001277036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001344261 0.001121891 -0.001584066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001249030 -0.000650560 -0.000061039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000188089 0.001479115 0.000004003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001381414 -0.006882526 -0.006939214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000807722 -0.002027189 0.004107539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003240846 -0.004720459 -0.003681112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005555442 -0.002927748 0.003000411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002098426 0.005345402 -0.003806272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004680882 -0.001768697 -0.002658075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006446390 -0.001010376 0.004813117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002374756 -0.001886292 0.001111182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005782031 -0.003585724 0.000332208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003106121 -0.003871082 -0.003351812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001001674 0.001741180 -0.000527218</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.054872298</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010069741</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">-598.100086909726</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.100130616923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043707197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.100064853699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000065763224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.100064097352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000756347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.100065230422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001133070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.100065237349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.100065247033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.100065251588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.100065251619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.100065251627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-598.100065252</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.950215400231e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.972476948469e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.900538042479e+02</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=113383087.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109434 IEndB=      109434 NGot=   939524096 MDV=   828729782</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   828729782 LenY=   828699757</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=  14878 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="172">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="172">O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="172">-18.787231 -18.734627 -14.022123 -10.033664 -9.946873 -9.932232 -9.893195 -9.892344 -9.888573 -9.888101 -9.886786 -9.885326 -9.879338 -0.992964 -0.912883 -0.845468 -0.729591 -0.705090 -0.686218 -0.658674 -0.613853 -0.578972 -0.549631 -0.532936 -0.512458 -0.511618 -0.477842 -0.439162 -0.421442 -0.404737 -0.403895 -0.393442 -0.381058 -0.378394 -0.374822 -0.359239 -0.350916 -0.342091 -0.338853 -0.328192 -0.319152 -0.316664 -0.303974 -0.296578 -0.286550 -0.282439 -0.280433 -0.273772 -0.267597 -0.237366 -0.219365 -0.210691 0.003939 0.054077 0.071335 0.085017 0.090180 0.095810 0.104857 0.110096 0.113277 0.116958 0.132953 0.140046 0.144348 0.152299 0.153063 0.159851 0.165359 0.168413 0.172504 0.177669 0.178246 0.184721 0.185770 0.194965 0.199379 0.201889 0.208933 0.213681 0.222222 0.238605 0.242542 0.249082 0.255793 0.260920 0.262797 0.272733 0.278836 0.284961 0.292602 0.302364 0.307338 0.309813 0.320639 0.323606 0.338584 0.346878 0.359880 0.360645 0.369924 0.382574 0.385894 0.412743 0.414581 0.430514 0.443955 0.463255 0.485542 0.488179 0.500201 0.502395 0.515510 0.537884 0.552960 0.585478 0.605381 0.656496 0.695347 0.725317 0.775749 0.780304 0.810644 0.829917 0.838807 0.849203 0.857915 0.891874 0.905399 0.922995 0.942978 0.958171 0.979291 0.989440 1.002612 1.011437 1.020835 1.038213 1.075477 1.083313 1.084461 1.094725 1.101054 1.108431 1.125772 1.134247 1.154742 1.162452 1.166125 1.193946 1.228437 1.245116 1.250493 1.334580 1.378759 1.447809 1.500355 1.678518 1.721199 22.361992 22.480164 22.497935 22.555148 22.594230 22.621016 22.629549 22.657105 22.674272 22.685722 31.484758 41.525139 41.547817</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="172">29.116564 29.117840 22.045876 15.959838 15.959983 15.958963 15.957750 15.958171 15.958168 15.958978 15.958281 15.956912 15.957729 2.409041 2.761027 2.029810 1.346286 1.412301 1.495814 1.465148 1.496654 1.566874 1.494214 1.461970 1.350370 1.266990 1.561981 1.179862 0.978468 1.371533 1.156607 1.230653 1.157116 1.401996 1.463272 1.315124 1.367625 1.098226 1.281236 1.326480 1.375625 1.240821 1.117356 1.220637 1.798238 1.070179 1.174111 1.015394 1.473805 2.332910 2.398531 1.981436 2.392891 1.848133 1.666175 0.992061 1.045062 1.024423 1.227843 1.162836 1.129515 1.123773 1.511388 1.272571 1.049989 1.139919 1.023499 1.123153 0.987868 1.328987 1.179906 1.194522 0.964205 1.183193 1.100896 1.153699 1.391013 1.327375 1.607539 1.283806 1.443176 1.565334 1.571029 1.286130 1.464267 1.216527 1.552918 1.435255 1.289377 1.589022 1.319992 1.390087 1.361334 1.570794 1.389859 1.803278 1.931496 1.575737 1.820177 1.840132 2.125303 1.797352 1.482272 1.663933 2.548734 2.099121 2.348172 2.307699 1.899857 2.525297 2.285406 2.658984 1.310095 2.445586 2.444848 2.000563 2.353761 2.202998 2.343371 2.140681 2.557312 2.501175 2.762469 2.828644 2.708955 2.660129 2.994743 3.042177 2.891300 2.921967 3.026442 2.970083 2.990984 2.957725 2.713055 2.943588 3.001497 2.674361 2.560433 2.529580 2.563060 2.580378 2.669031 2.612158 2.806179 2.721988 2.642463 2.589327 2.601359 2.591038 2.854777 2.843101 2.672010 2.774611 2.866098 3.499290 2.814765 5.092728 5.215700 57.395720 57.415310 57.407958 57.413752 57.408397 57.380473 57.398713 57.384316 57.377180 57.371968 80.073908 105.846816 105.845716</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.950215400231D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1109S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Feb  4 14:12:58 2018</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O N 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="34">-0.292525 -0.252320 -0.356650 -0.369491 -0.374485 -0.359263 -0.370913 -0.358567 -0.432957 -0.708453 0.284782 -0.256644 -0.686076 0.196653 0.193928 0.198430 0.184224 0.191787 0.192039 0.220538 0.200535 0.197738 0.197256 0.249395 0.212536 0.213355 0.219207 0.213298 0.307371 0.215192 0.225272 0.216935 0.223302 0.264569</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="172">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="172">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  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  H  1S|2S|15  H  1S|2S|16  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="172">1.13238 0.85935 0.94772 0.89049 1.09554 1.12690 1.19783 0.30670 0.33509 0.41810 1.13251 0.85921 0.97183 0.85205 1.18501 1.16009 1.04078 0.39935 0.40930 0.28555 1.15910 0.83126 0.82101 0.69035 1.01418 1.07005 1.04322 0.21560 0.27714 0.24535 1.17431 0.81422 0.72420 0.61879 0.86942 0.90241 0.87984 0.07509 0.15984 0.14478 1.17431 0.81424 0.72398 0.61363 0.87157 0.90257 0.87875 0.08839 0.15984 0.14985 1.17432 0.81424 0.72496 0.61167 0.87080 0.90032 0.87832 0.07406 0.16009 0.14288 1.17431 0.81422 0.72572 0.61215 0.86713 0.90542 0.88287 0.06292 0.16856 0.14251 1.17431 0.81428 0.72466 0.60657 0.86639 0.90145 0.88117 0.08369 0.15946 0.14310 1.17432 0.81425 0.73029 0.64189 0.88360 0.83012 0.91798 0.11295 0.12287 0.18527 1.17426 0.81436 0.72494 0.68433 0.89565 0.90448 0.89878 0.19076 0.20997 0.19779 1.17454 0.81441 0.80124 0.13293 0.83864 0.79620 0.83045 0.09633 0.11213 0.10384 1.17445 0.81422 0.75050 0.59946 0.74373 0.90501 0.92342 0.09799 0.10590 0.13996 1.17424 0.81440 0.72836 0.67060 0.92146 0.89227 0.90235 0.21461 0.16481 0.18037 0.51326 0.29350 0.51325 0.29934 0.51348 0.29974 0.51408 0.29020 0.51346 0.30020 0.51335 0.29920 0.51201 0.26796 0.51223 0.29028 0.51409 0.28989 0.51407 0.29101 0.50947 0.23644 0.51436 0.27441 0.51091 0.27921 0.51134 0.27255 0.51093 0.27964 0.49174 0.18740 0.51663 0.26644 0.51032 0.25486 0.50744 0.28019 0.50902 0.26920 0.50805 0.24155</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O N 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="34">-0.310093 -0.295677 -0.367263 -0.362894 -0.377130 -0.351656 -0.355815 -0.355079 -0.413537 -0.695328 0.299294 -0.254629 -0.663486 0.193241 0.187410 0.186784 0.195724 0.186340 0.187442 0.220034 0.197487 0.196015 0.194926 0.254084 0.211237 0.209882 0.216114 0.209430 0.320858 0.216927 0.234814 0.212365 0.221780 0.250398</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">6.32145664e-01 -2.93602746e-01 -5.85680584e-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">1.6068 -0.7463 -1.4887</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3140</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.4469 -79.2356 -83.4300</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.8919 4.1139 -2.8552</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.7427 2.4686 -1.7259 8.8919 4.1139 -2.8552</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-59.4923 16.7797 12.0959 -11.3469 -29.8102 -5.7033 -1.2838 4.2517 4.1089 5.0661</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6116.0559 -933.8628 -312.1355 302.0567 78.1093 117.2215 -1.3169 -0.8290 -11.9116 -1199.1671 -1142.5779 -210.9536 -33.0584 7.2041 44.9439</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">-598.1000653</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.691E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.863E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.552177,1.8353249,-1.2831479,6.6108811,3.0586001,-2.1227377</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H21N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6321457 -0.2936027 -0.5856806</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="-3.28113307"
                        y3="-0.54167259"
                        z3="-0.99304656">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000062009 -0.000017225 -0.000176293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000025962 0.000034343 0.000094717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000148346 0.000101092 0.000063863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000011255 -0.000005047 -0.000027626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000053437 0.000013730 0.000027715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000042 0.000000701 0.000010091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000005373 0.000018363 0.000024248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000008525 -0.000003485 -0.000002529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000003786 0.000063679 -0.000039333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000004089 0.000008506 0.000008923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000107624 -0.000011980 0.000042237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000088332 0.000000760 0.000074939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000034956 -0.000028930 0.000085797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000002149 -0.000005525 0.000005264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001566 0.000009871 -0.000005335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001995 0.000006673 -0.000007137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000011876 -0.000016767 -0.000000353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005659 0.000002572 -0.000002163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000010246 -0.000006205 -0.000002045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000010672 -0.000031415 0.000029290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005058 -0.000038150 -0.000022522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000008398 -0.000002930 0.000002840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000003342 0.000002117 -0.000005467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000019607 -0.000054959 -0.000043390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000018117 0.000018545 -0.000022260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000012253 -0.000013355 -0.000007806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000017636 -0.000003238 0.000013442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000005300 0.000007716 -0.000019327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000014089 -0.000062462 -0.000024671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000004151 0.000006219 -0.000013960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000034251 0.000002023 -0.000030120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000025836 0.000022495 -0.000008175</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000003694 -0.000018093 -0.000019853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000003333 0.000000361 -0.000003000</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.24314193"
                        y3="0.95932533"
                        z3="0.83571308"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.5769463"
                        y3="0.95243857"
                        z3="-0.8249379"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.73932845"
                        y3="0.28561779"
                        z3="0.47713579"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.50275831"
                        y3="0.75352659"
                        z3="-0.32386815"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.7770696"
                        y3="-0.47170485"
                        z3="-0.38115649"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.47370594"
                        y3="1.50976241"
                        z3="0.54466729"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.01280154"
                        y3="-0.935614"
                        z3="0.42389425"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.75590629"
                        y3="2.02479974"
                        z3="-0.24054071"/>
                  <atom elementType="C"
                        id="a10"
                        x3="6.04762737"
                        y3="-1.68875914"
                        z3="-0.43943968"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.73109899"
                        y3="0.50767357"
                        z3="-0.22296303"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.53038275"
                        y3="-1.14194031"
                        z3="-0.45011407"/>
                  <atom elementType="C"
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                        x3="-4.21634562"
                        y3="-2.23059877"
                        z3="0.58061352"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.40712391"
                        y3="-0.36642508"
                        z3="1.31174158"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.22500766"
                        y3="1.16676483"
                        z3="0.9467135"/>
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                        x3="1.83423601"
                        y3="1.40854812"
                        z3="-1.15785013"/>
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                        id="a17"
                        x3="1.02016587"
                        y3="-0.13167125"
                        z3="-0.78828934"/>
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                        x3="4.10985642"
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                        z3="-1.21685517"/>
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                        x3="3.29424517"
                        y3="-1.35525173"
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                        x3="0.12228933"
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                        x3="0.96605014"
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                        x3="4.68002154"
                        y3="-1.58747879"
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                        x3="5.49295643"
                        y3="-0.05272833"
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                        x3="-1.4144358"
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                        y3="-1.0491842"
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                        x3="-5.03265902"
                        y3="-1.55019935"
                        z3="-1.34233432"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.14267735"
                        y3="-0.33818709"
                        z3="-0.00421365"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.15251005"
                        y3="-2.72033687"
                        z3="0.9085221"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.55529359"
                        y3="-3.00263671"
                        z3="0.14950984"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.72730789"
                        y3="-1.79290926"
                        z3="1.46715413"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">166.11249999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H21NO2/c1-3-5-6-7-8-9-11-10(12)13-4-2/h11H,3-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,8,12,6,4,5,7,9,11,3,2,1/CRV:10.3,12.1/rA:34OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7;s8;s1s2s3;s1;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s3;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000239635</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Feb-2018</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">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H21NO2)]</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="-3.28113"
                        y3="-0.54167"
                        z3="-0.99305"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.24314"
                        y3="0.95933"
                        z3="0.83571"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.57695"
                        y3="0.95244"
                        z3="-0.82494"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.73933"
                        y3="0.28562"
                        z3="0.47714"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.50276"
                        y3="0.75353"
                        z3="-0.32387"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.77707"
                        y3="-0.47171"
                        z3="-0.38116"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.47371"
                        y3="1.50976"
                        z3="0.54467"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.0128"
                        y3="-0.93561"
                        z3="0.42389"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.75591"
                        y3="2.0248"
                        z3="-0.24054"/>
                  <atom elementType="C"
                        id="a10"
                        x3="6.04763"
                        y3="-1.68876"
                        z3="-0.43944"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.7311"
                        y3="0.50767"
                        z3="-0.22296"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.53038"
                        y3="-1.14194"
                        z3="-0.45011"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.21635"
                        y3="-2.2306"
                        z3="0.58061"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.40712"
                        y3="-0.36643"
                        z3="1.31174"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.22501"
                        y3="1.16677"
                        z3="0.94671"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.83424"
                        y3="1.40855"
                        z3="-1.15785"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.02017"
                        y3="-0.13167"
                        z3="-0.78829"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.10986"
                        y3="0.17933"
                        z3="-1.21686"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.29425"
                        y3="-1.35525"
                        z3="-0.84928"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.12229"
                        y3="0.85776"
                        z3="1.36814"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.96605"
                        y3="2.38427"
                        z3="1.01804"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.68002"
                        y3="-1.58748"
                        z3="1.25734"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.49296"
                        y3="-0.05273"
                        z3="0.89359"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.41444"
                        y3="2.60084"
                        z3="0.4324"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.42635"
                        y3="2.69891"
                        z3="-1.05549"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.60182"
                        y3="-2.59419"
                        z3="-0.89306"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.92121"
                        y3="-2.00644"
                        z3="0.15909"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.41708"
                        y3="-1.04918"
                        z3="-1.26336"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.27856"
                        y3="0.47885"
                        z3="-1.67756"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.03266"
                        y3="-1.5502"
                        z3="-1.34233"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.14268"
                        y3="-0.33819"
                        z3="-0.00421"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.15251"
                        y3="-2.72034"
                        z3="0.90852"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.55529"
                        y3="-3.00264"
                        z3="0.14951"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.72731"
                        y3="-1.79291"
                        z3="1.46715"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
               </bondArray>
               <formula concise="C10H21NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">166.11249999999995</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/C10H21NO2/c1-3-5-6-7-8-9-11-10(12)13-4-2/h11H,3-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,8,12,6,4,5,7,9,11,3,2,1/CRV:10.3,12.1/rA:34OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7;s8;s1s2s3;s1;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s3;s12;s12;s13;s13;s13;/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-5502.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=000239635-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000239635</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 14 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="34">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="34">0 0 2 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="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000161 0.000043 0.067393 0.027371</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">-4.463172e-06</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">789.3015300354</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">396</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">52</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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="-3.281133"
                                 y3="-0.541673"
                                 z3="-0.993047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.243142"
                                 y3="0.959325"
                                 z3="0.835713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.576946"
                                 y3="0.952439"
                                 z3="-0.824938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.739328"
                                 y3="0.285618"
                                 z3="0.477136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.502758"
                                 y3="0.753527"
                                 z3="-0.323868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.77707"
                                 y3="-0.471705"
                                 z3="-0.381156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.473706"
                                 y3="1.509762"
                                 z3="0.544667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.012802"
                                 y3="-0.935614"
                                 z3="0.423894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.755906"
                                 y3="2.0248"
                                 z3="-0.240541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="6.047627"
                                 y3="-1.688759"
                                 z3="-0.43944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.731099"
                                 y3="0.507674"
                                 z3="-0.222963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.530383"
                                 y3="-1.14194"
                                 z3="-0.450114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.216346"
                                 y3="-2.230599"
                                 z3="0.580614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.407124"
                                 y3="-0.366425"
                                 z3="1.311742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.225008"
                                 y3="1.166765"
                                 z3="0.946714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.834236"
                                 y3="1.408548"
                                 z3="-1.15785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.020166"
                                 y3="-0.131671"
                                 z3="-0.788289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.109856"
                                 y3="0.179334"
                                 z3="-1.216855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.294245"
                                 y3="-1.355252"
                                 z3="-0.849282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.122289"
                                 y3="0.857764"
                                 z3="1.368137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.96605"
                                 y3="2.384271"
                                 z3="1.018035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.680022"
                                 y3="-1.587479"
                                 z3="1.257343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.492956"
                                 y3="-0.052728"
                                 z3="0.893594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.414436"
                                 y3="2.600838"
                                 z3="0.432395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.426354"
                                 y3="2.698907"
                                 z3="-1.055488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.601824"
                                 y3="-2.594191"
                                 z3="-0.893056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.921207"
                                 y3="-2.006435"
                                 z3="0.159087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.417077"
                                 y3="-1.049184"
                                 z3="-1.263361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.278559"
                                 y3="0.478851"
                                 z3="-1.677561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.032659"
                                 y3="-1.550199"
                                 z3="-1.342334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.142677"
                                 y3="-0.338187"
                                 z3="-0.004214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.15251"
                                 y3="-2.720337"
                                 z3="0.908522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.555294"
                                 y3="-3.002637"
                                 z3="0.14951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.727308"
                                 y3="-1.792909"
                                 z3="1.467154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                        </bondArray>
                        <formula concise="C10H21NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">166.11249999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H21NO2/c1-3-5-6-7-8-9-11-10(12)13-4-2/h11H,3-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,8,12,6,4,5,7,9,11,3,2,1/CRV:10.3,12.1/rA:34OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7;s8;s1s2s3;s1;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s3;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.366179 0.000000 2.272638 2.352449 0.000000 6.252343 6.030954 4.557441 0.000000 5.001096 4.889841 3.126534 1.545850 0.000000 7.085022 7.267186 5.557933 1.545028 2.583983 0.000000 4.546621 3.768640 2.528161 2.576069 1.544407 3.961764 0.000000 8.423317 8.480625 6.967719 2.581264 3.966454 1.546076 5.157310 0.000000 3.678290 2.912027 1.471593 3.969443 2.593191 5.176889 1.547179 6.517938 0.000000 9.415309 9.744576 8.078283 3.960192 5.160809 2.576829 6.501354 1.543838 7.753589 0.000000 1.413045 1.259751 1.375594 5.519513 4.242189 6.583348 3.444446 7.903765 2.490656 9.051917 0.000000 1.488530 2.779506 3.640015 7.466352 6.325150 8.334731 5.749958 9.585345 4.931414 10.592140 2.451580 0.000000 2.490683 3.344819 4.367349 7.397530 6.513927 8.240959 5.999015 9.320876 5.545932 10.328758 3.217116 1.531730 0.000000 6.139954 5.823206 4.709312 1.109994 2.178851 2.180307 2.801176 2.811015 4.258204 4.250702 5.433296 7.199622 6.919541 0.000000 7.000807 6.472427 5.122836 1.110319 2.179745 2.180045 2.801598 2.808833 4.241872 4.247660 6.105551 8.211415 8.188398 1.775627 0.000000 5.476999 5.473195 3.457604 2.180216 1.111061 2.813043 2.181708 4.254444 2.816036 5.278455 4.746353 6.893058 7.271533 3.094772 2.534146 0.000000 4.325645 4.690784 2.814539 2.175074 1.110026 2.807472 2.183963 4.249336 2.846898 5.274617 3.847122 5.651867 5.805209 2.527626 3.091521 1.780887 0.000000 7.429445 7.673852 5.752478 2.181570 2.814975 1.110401 4.253773 2.179559 5.294769 2.801625 6.920570 8.774246 8.852362 3.096926 2.537520 2.587063 3.134737 0.000000 6.627079 7.136799 5.390226 2.181690 2.816458 1.110368 4.255213 2.179567 5.310277 2.803624 6.337787 7.837706 7.695441 2.536688 3.096928 3.140928 2.583081 1.776312 0.000000 4.372287 3.408800 2.775958 2.823141 2.186193 4.264380 1.107564 5.293857 2.172796 6.697891 3.285724 5.380726 5.383487 2.592738 3.146418 3.100764 2.536797 4.800327 4.458216 0.000000 5.535717 4.447585 3.451597 2.800256 2.179010 4.244546 1.109615 5.267907 2.162953 6.673547 4.327887 6.693310 6.953099 3.119180 2.567158 2.537766 3.097693 4.442972 4.784495 1.778968 0.000000 8.338942 8.333097 7.066592 2.807759 4.251534 2.178291 5.271992 1.109192 6.696382 2.181668 7.842556 9.377925 8.945218 2.580697 3.130402 4.786213 4.438303 3.093279 2.532228 5.173434 5.442945 0.000000 8.987943 8.794715 7.344878 2.805420 4.248993 2.178255 5.268396 1.109348 6.682115 2.182026 8.318403 10.171492 9.955482 3.129794 2.575572 4.441844 4.779206 2.533932 3.093302 5.467929 5.142697 1.774440 0.000000 3.923241 2.490260 2.079547 4.755628 3.534758 6.087210 2.183605 7.335936 1.103777 8.651192 2.558209 4.949377 5.587079 4.917542 4.883189 3.808452 3.857974 6.253120 6.282119 2.505084 2.461014 7.440763 7.413918 0.000000 4.319146 3.812752 2.104083 4.265494 2.835709 5.308133 2.187389 6.706917 1.107774 7.844970 3.287316 5.653462 6.429689 4.798816 4.437197 2.604951 3.189982 5.191482 5.506504 3.092697 2.517396 7.056725 6.812389 1.788776 0.000000 9.117552 9.687597 8.007369 4.285395 5.322925 2.845473 6.723620 2.198222 7.885530 1.106488 8.916737 10.245333 9.934806 4.475509 4.814436 5.503340 5.202554 3.165952 2.619505 6.859613 7.065957 2.547038 3.108537 8.830235 8.023852 0.000000 10.371147 10.609785 9.052173 4.779411 6.100018 3.540177 7.354086 2.204266 8.680358 1.105574 9.981669 11.500321 11.147781 4.939149 4.934718 6.266874 6.263749 3.817656 3.820432 7.476010 7.448489 2.530731 2.529105 9.528096 8.809205 1.786962 0.000000 9.715241 10.087619 8.252461 4.282156 5.318171 2.842781 6.718692 2.198116 7.870656 1.106524 9.337846 10.978017 10.856596 4.814254 4.470365 5.201347 5.494922 2.614324 3.164999 7.084179 6.834258 3.108226 2.549388 8.805160 7.805379 1.785724 1.787130 0.000000 2.349539 3.225986 1.019944 4.563274 3.105424 5.305055 3.011894 6.782186 2.174431 7.739798 2.055860 3.835094 4.590323 4.820237 5.257581 3.289974 2.539228 5.416362 4.996050 3.373756 3.991883 6.956153 7.262701 2.995531 2.458023 7.576193 8.762767 7.856797 0.000000 2.051090 3.774119 4.298005 8.190511 7.004006 8.927393 6.576031 10.218051 5.682005 11.117875 3.284054 1.102276 2.197053 7.987228 8.989477 7.479470 6.241464 9.305515 8.343766 6.302256 7.552212 10.054645 10.864178 5.785526 6.273375 10.695046 12.056423 11.460964 4.280501 0.000000 2.117674 2.448928 3.879915 7.921290 6.742093 8.928706 5.938008 10.182041 4.988318 11.279910 2.564964 1.104423 2.186627 7.663683 8.554957 7.284180 6.215952 9.345999 8.539919 5.570773 6.765598 9.981867 10.677277 4.767418 5.707260 11.014713 12.179779 11.649845 4.289411 1.808768 0.000000 3.444502 4.146191 5.410991 8.455943 7.607832 9.298226 7.048435 10.332167 6.570144 11.328028 4.190888 2.173539 1.106241 7.927897 9.235466 8.374497 6.905236 9.935630 8.735044 6.390427 7.969052 9.903723 10.974621 6.520337 7.453998 10.904921 12.118001 11.889709 5.650675 2.539673 2.551043 0.000000 2.727076 4.033046 4.528359 7.109306 6.317970 7.775010 6.062238 8.818171 5.767481 9.710264 3.624957 2.184615 1.104030 6.621996 7.999496 7.086239 5.482403 8.411089 7.115311 5.469220 7.086301 8.429140 9.546018 6.005184 6.614370 9.225323 10.523763 10.259647 4.543398 2.552995 3.105271 1.790780 0.000000 2.795935 2.864948 4.173090 6.864240 6.086517 7.840760 5.422835 8.843804 5.130337 9.959684 3.023510 2.178212 1.103034 6.300021 7.573983 6.933307 5.512281 8.515561 7.406728 4.674962 6.299059 8.412456 9.400557 5.071993 6.118532 9.656363 10.730681 10.531732 4.587646 3.107422 2.506872 1.789803 1.797002 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H21NO2</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="3.275129"
                                 y3="0.626749"
                                 z3="-0.895858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.283137"
                                 y3="-0.917003"
                                 z3="0.897343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.622818"
                                 y3="-0.928468"
                                 z3="-0.769158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.717827"
                                 y3="-0.440728"
                                 z3="0.531294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.463435"
                                 y3="-0.84709"
                                 z3="-0.275564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.778346"
                                 y3="0.300403"
                                 z3="-0.313179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.41167"
                                 y3="-1.587672"
                                 z3="0.579141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.031776"
                                 y3="0.702702"
                                 z3="0.497635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.837341"
                                 y3="-2.04173"
                                 z3="-0.213049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-6.089221"
                                 y3="1.439877"
                                 z3="-0.351965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.759133"
                                 y3="-0.458562"
                                 z3="-0.152525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.501319"
                                 y3="1.256665"
                                 z3="-0.334265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.146856"
                                 y3="2.30952"
                                 z3="0.720272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.410816"
                                 y3="0.202642"
                                 z3="1.382121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.174365"
                                 y3="-1.348753"
                                 z3="0.978366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.76962"
                                 y3="-1.493425"
                                 z3="-1.125834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.010138"
                                 y3="0.064755"
                                 z3="-0.717398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.08597"
                                 y3="-0.341959"
                                 z3="-1.165078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.324748"
                                 y3="1.210693"
                                 z3="-0.758754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.085421"
                                 y3="-0.943427"
                                 z3="1.418909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.875108"
                                 y3="-2.489381"
                                 z3="1.03013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.72418"
                                 y3="1.345941"
                                 z3="1.347303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.482732"
                                 y3="-0.206873"
                                 z3="0.944809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.513212"
                                 y3="-2.610409"
                                 z3="0.448863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.533678"
                                 y3="-2.707514"
                                 z3="-1.044725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.67342"
                                 y3="2.370424"
                                 z3="-0.782669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.975049"
                                 y3="1.713321"
                                 z3="0.250389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.433917"
                                 y3="0.807437"
                                 z3="-1.191965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.310952"
                                 y3="-0.445596"
                                 z3="-1.611691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.992008"
                                 y3="1.702657"
                                 z3="-1.214792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.139512"
                                 y3="0.464187"
                                 z3="0.095199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.06461"
                                 y3="2.823288"
                                 z3="1.063114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.460979"
                                 y3="3.068291"
                                 z3="0.304673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.670427"
                                 y3="1.834709"
                                 z3="1.594488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                        </bondArray>
                        <formula concise="C10H21NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">166.11249999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H21NO2/c1-3-5-6-7-8-9-11-10(12)13-4-2/h11H,3-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,8,12,6,4,5,7,9,11,3,2,1/CRV:10.3,12.1/rA:34OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7;s8;s1s2s3;s1;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s3;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3199869 0.2126116 0.1943982</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= 7260 NPrTT= 35847 LenC2= 6256 LenP2D= 20084.</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= 172 RedAO= T EigKep= 2.00D-03 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 167 167 167 167 167 MxSgAt= 34 MxSgA2= 34.</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">-597.715636142466</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.693011390858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.022624751608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.951669653787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.258658262929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.828135910257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.123533743530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.062810071452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.234674161195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.099254595396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036444523944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.099702186123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000447590727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.099962934708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000260748585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.099981717482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018782774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.100066866874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085149392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.100066909889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.100067025552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000115663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.100067074130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.100067090522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.100067091287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.100067091362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.100067091370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-598.100067091</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.950214781233e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.972476785907e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.900537106569e+02</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=113383379.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109726 IEndB=      109726 NGot=   939524096 MDV=   828729490</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   828729490 LenY=   828699465</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=  14878 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 939523580 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=113283557.</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= 14878 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 6.24D-15 1.00D-09 XBig12= 1.18D+02 5.14D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 6.24D-15 1.00D-09 XBig12= 2.11D+01 1.34D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 6.24D-15 1.00D-09 XBig12= 4.23D-02 2.12D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 6.24D-15 1.00D-09 XBig12= 9.83D-06 3.38D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 4 Test12= 6.24D-15 1.00D-09 XBig12= 5.36D-10 2.42D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.24D-15 1.00D-09 XBig12= 3.76D-14 1.76D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 453 with 105 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 124.05 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">149.938 6.954 117.281 4.665 -2.455 104.924</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">193.763 14.953 181.927 17.428 -12.177 187.782</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">PT1339.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Feb  4 14:18:51 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-18.78723 -18.73463 -14.02213 -10.03367 -9.94687 -9.93223 -9.89319 -9.89235 -9.88858 -9.88810 -9.88679 -9.88532 -9.87934 -0.99296 -0.91288 -0.84547 -0.72959 -0.70509 -0.68622 -0.65867 -0.61386 -0.57897 -0.54963 -0.53294 -0.51246 -0.51162 -0.47784 -0.43916 -0.42144 -0.40474 -0.40390 -0.39344 -0.38106 -0.37839 -0.37482 -0.35924 -0.35092 -0.34209 -0.33885 -0.32819 -0.31915 -0.31666 -0.30397 -0.29658 -0.28655 -0.28244 -0.28043 -0.27377 -0.26760 -0.23737 -0.21937 -0.21069</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="120">0.00394 0.05408 0.07134 0.08502 0.09018 0.09581 0.10486 0.11009 0.11327 0.11695 0.13296 0.14005 0.14435 0.15230 0.15306 0.15985 0.16537 0.16841 0.17251 0.17767 0.17825 0.18472 0.18577 0.19496 0.19938 0.20189 0.20893 0.21368 0.22222 0.23860 0.24254 0.24908 0.25579 0.26090 0.26279 0.27273 0.27883 0.28496 0.29260 0.30236 0.30734 0.30981 0.32064 0.32361 0.33858 0.34687 0.35988 0.36064 0.36993 0.38257 0.38590 0.41274 0.41458 0.43050 0.44395 0.46326 0.48554 0.48818 0.50020 0.50239 0.51551 0.53788 0.55296 0.58547 0.60537 0.65649 0.69534 0.72531 0.77574 0.78030 0.81062 0.82991 0.83881 0.84920 0.85791 0.89188 0.90540 0.92300 0.94298 0.95817 0.97930 0.98944 1.00261 1.01144 1.02083 1.03821 1.07548 1.08331 1.08446 1.09473 1.10105 1.10843 1.12578 1.13425 1.15474 1.16245 1.16612 1.19394 1.22844 1.24511 1.25049 1.33458 1.37876 1.44781 1.50035 1.67852 1.72119 22.36199 22.48016 22.49793 22.55515 22.59423 22.62101 22.62955 22.65710 22.67427 22.68572 31.48475 41.52514 41.54781</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O N 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="34">-0.310089 -0.295659 -0.367249 -0.362916 -0.377156 -0.351675 -0.355835 -0.355077 -0.413485 -0.695363 0.299240 -0.254651 -0.663430 0.193254 0.187417 0.186785 0.195733 0.186350 0.187449 0.220045 0.197491 0.196020 0.194926 0.254085 0.211221 0.209895 0.216125 0.209442 0.320865 0.216923 0.234818 0.212353 0.221766 0.250384</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.310089 -0.295659 -0.046384 0.017755 0.005362 0.022123 0.061701 0.035869 0.051821 -0.059903 0.299240 0.197091 0.021073</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">-6.40111809e-01 2.85309234e-01 -5.81198344e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.49938404e+02 6.95429522e+00 1.17280867e+02 4.66490858e+00 -2.45460611e+00 1.04923641e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-10.1988 -0.0007 -0.0006 -0.0004 5.3078 11.5580 14.0611 35.7727 45.4639</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="96">11.8196 35.5159 45.0813 57.8258 68.1303 85.5600 94.8614 110.8755 129.6132 150.0865 176.5059 216.1560 237.8448 250.4261 264.8947 324.4946 355.5394 393.0826 424.0740 489.9279 521.9645 559.8621 627.0798 697.7442 722.3666 734.7028 773.8181 794.3677 817.1371 848.4368 880.3104 898.6462 916.9658 957.8806 998.3874 1010.2881 1035.4556 1058.1266 1069.9806 1082.0783 1095.8017 1113.2887 1127.0564 1139.0211 1155.3308 1194.1891 1197.1983 1227.3908 1244.4191 1270.9717 1280.5639 1283.7217 1288.2904 1295.2957 1303.1806 1336.8978 1352.4423 1354.4714 1357.8756 1369.7407 1389.3768 1393.4602 1454.4223 1455.4045 1457.1114 1462.0575 1462.7413 1465.0300 1473.0782 1479.3416 1481.5885 1483.3555 1488.1383 1492.7544 1668.2203 2948.9372 2952.1519 2959.3701 2968.6684 2972.8188 2974.1459 2985.8389 2989.8161 2990.6232 2996.3077 3015.1568 3025.0678 3033.3243 3045.8127 3069.0053 3071.8217 3074.5176 3084.3173 3088.4307 3114.8808 3577.5177</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">3.9417 3.8361 1.5677 3.6723 3.7112 2.9535 3.4006 1.7561 3.1453 2.1537 2.3701 1.6224 1.1122 2.9241 1.9554 3.1378 3.7690 2.8203 2.8309 2.8897 2.2070 1.2549 4.3153 9.5003 1.0725 1.1619 1.3962 1.3871 1.7449 1.6770 2.2464 1.5639 2.2672 1.9084 1.5927 2.7262 2.9641 2.6548 2.5325 2.0958 2.1384 2.9689 3.4516 1.8058 1.6829 1.6669 1.9082 1.3746 1.3215 1.2928 1.1084 1.1096 1.1250 1.1032 1.2251 1.3921 1.5189 1.5322 1.2754 1.3349 1.2371 1.2167 1.0883 1.0857 1.1068 1.0650 1.0486 1.0777 1.0784 1.0419 1.0849 1.0788 1.0900 1.7014 8.5639 1.0585 1.0587 1.0592 1.0587 1.0368 1.0618 1.0951 1.0373 1.0666 1.0974 1.1022 1.0594 1.1032 1.1019 1.1007 1.0992 1.0996 1.0977 1.1031 1.1053 1.0772</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0003 0.0029 0.0019 0.0072 0.0101 0.0127 0.0180 0.0127 0.0311 0.0286 0.0435 0.0447 0.0371 0.1080 0.0808 0.1947 0.2807 0.2568 0.3000 0.4087 0.3543 0.2318 0.9998 2.7251 0.3297 0.3695 0.4926 0.5157 0.6865 0.7113 1.0257 0.7441 1.1232 1.0317 0.9354 1.6394 1.8725 1.7513 1.7082 1.4458 1.5129 2.1680 2.5832 1.3803 1.3235 1.4006 1.6114 1.2201 1.2058 1.2304 1.0709 1.0774 1.1001 1.0906 1.2258 1.4659 1.6369 1.6561 1.3855 1.4756 1.4070 1.3919 1.3564 1.3550 1.3845 1.3414 1.3218 1.3629 1.3787 1.3434 1.4031 1.3985 1.4222 2.2338 14.0420 5.4236 5.4364 5.4656 5.4972 5.3987 5.5337 5.7525 5.4631 5.6206 5.8048 5.9039 5.7120 5.9808 6.0230 6.1080 6.1111 6.1238 6.1524 6.1993 6.3188 8.1226</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">0.8882 1.9825 0.0955 2.5346 5.9793 1.0816 0.2377 0.0396 0.0292 0.1766 1.9286 3.8102 0.0022 0.1570 2.2584 19.4737 5.8120 2.6355 3.3146 2.1300 13.8371 134.1601 8.7866 19.7287 13.8910 1.1990 6.9941 10.1840 1.0539 4.0532 1.3145 11.4777 5.3012 21.6440 1.6151 11.9305 124.9787 10.4405 9.4399 2.4227 29.9703 45.2228 62.7054 10.9041 34.5620 43.5429 123.9221 34.3031 8.6484 35.2202 0.2249 4.8108 0.9855 0.1293 30.0619 4.4915 0.0499 2.3657 2.1489 3.4497 26.5957 11.2794 15.9002 7.9704 22.7570 2.1226 8.3072 1.0115 4.1761 12.2059 6.9671 9.3214 29.6424 299.1519 285.5624 6.8924 0.8370 24.2614 84.6946 37.2785 64.4172 5.5921 32.2742 25.1128 1.9450 0.3802 39.6107 21.6172 139.8203 94.6631 53.8031 12.0203 39.2182 3.6787 36.7898 28.3615</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="34">8 8 7 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>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="9792">0.02 0.05 0.01 0.14 -0.07 -0.09 -0.04 0.11 0.08 -0.08 0.00 0.01 -0.05 0.06 0.03 -0.08 -0.01 -0.01 -0.05 0.08 0.05 -0.13 -0.08 -0.04 -0.03 0.10 0.07 -0.12 -0.10 -0.06 0.05 0.02 -0.01 0.10 -0.04 -0.07 0.25 -0.10 0.04 -0.13 -0.01 0.03 -0.07 -0.02 -0.03 0.00 0.07 0.01 -0.07 0.09 0.07 -0.03 0.00 -0.04 -0.10 0.02 0.03 -0.07 0.09 0.06 -0.04 0.07 0.04 -0.18 -0.10 -0.01 -0.11 -0.12 -0.09 -0.02 0.12 0.08 -0.01 0.09 0.07 -0.14 -0.07 -0.02 -0.15 -0.14 -0.08 -0.07 -0.08 -0.09 -0.10 0.18 0.14 0.03 0.00 -0.09 0.11 -0.10 -0.19 0.31 -0.16 -0.03 0.24 -0.05 0.16 0.33 -0.14 0.06 0.15 -0.09 -0.01 -0.15 0.06 0.12 0.05 0.00 -0.07 0.02 0.09 -0.02 0.00 0.10 -0.05 -0.05 0.02 0.01 0.01 0.10 -0.07 -0.05 -0.05 0.05 -0.02 0.04 -0.09 -0.14 -0.15 0.08 0.00 0.00 0.02 0.12 -0.11 0.09 0.04 0.01 -0.07 0.03 0.14 -0.05 0.07 0.09 0.04 -0.02 0.10 -0.04 0.00 0.10 -0.07 -0.05 -0.02 0.03 -0.12 0.04 -0.03 0.05 0.10 -0.09 0.00 0.12 -0.04 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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">-0.000029359 -0.000016703 -0.000018155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">0.000021506 -0.000008137 0.000008624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">0.000024327 0.000000615 -0.000022270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">-0.000028893 -0.000026848 -0.000014796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">0.000003646 0.000021412 -0.000028256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">-0.000027717 -0.000010431 -0.000021254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">-0.000026372 0.000015652 -0.000002728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.66" size="3">-0.000005175 -0.000019925 -0.000019911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.67" size="3">-0.000003352 -0.000041500 0.000025924</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.243142"
                        y3="0.959325"
                        z3="0.835713"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.576946"
                        y3="0.952439"
                        z3="-0.824938"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.739328"
                        y3="0.285618"
                        z3="0.477136"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.502758"
                        y3="0.753527"
                        z3="-0.323868"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.77707"
                        y3="-0.471705"
                        z3="-0.381156"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.473706"
                        y3="1.509762"
                        z3="0.544667"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.012802"
                        y3="-0.935614"
                        z3="0.423894"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.755906"
                        y3="2.0248"
                        z3="-0.240541"/>
                  <atom elementType="C"
                        id="a10"
                        x3="6.047627"
                        y3="-1.688759"
                        z3="-0.43944"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.731099"
                        y3="0.507674"
                        z3="-0.222963"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.530383"
                        y3="-1.14194"
                        z3="-0.450114"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.216346"
                        y3="-2.230599"
                        z3="0.580614"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.407124"
                        y3="-0.366425"
                        z3="1.311742"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.225008"
                        y3="1.166765"
                        z3="0.946714"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.834236"
                        y3="1.408548"
                        z3="-1.15785"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.020166"
                        y3="-0.131671"
                        z3="-0.788289"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.109856"
                        y3="0.179334"
                        z3="-1.216855"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.294245"
                        y3="-1.355252"
                        z3="-0.849282"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.122289"
                        y3="0.857764"
                        z3="1.368137"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.96605"
                        y3="2.384271"
                        z3="1.018035"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.680022"
                        y3="-1.587479"
                        z3="1.257343"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.492956"
                        y3="-0.052728"
                        z3="0.893594"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.414436"
                        y3="2.600838"
                        z3="0.432395"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.426354"
                        y3="2.698907"
                        z3="-1.055488"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.601824"
                        y3="-2.594191"
                        z3="-0.893056"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.921207"
                        y3="-2.006435"
                        z3="0.159087"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.417077"
                        y3="-1.049184"
                        z3="-1.263361"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.278559"
                        y3="0.478851"
                        z3="-1.677561"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.032659"
                        y3="-1.550199"
                        z3="-1.342334"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.142677"
                        y3="-0.338187"
                        z3="-0.004214"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.15251"
                        y3="-2.720337"
                        z3="0.908522"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.555294"
                        y3="-3.002637"
                        z3="0.14951"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.727308"
                        y3="-1.792909"
                        z3="1.467154"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">166.11249999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H21NO2/c1-3-5-6-7-8-9-11-10(12)13-4-2/h11H,3-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,8,12,6,4,5,7,9,11,3,2,1/CRV:10.3,12.1/rA:34OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7;s8;s1s2s3;s1;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s3;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
